------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/27/2008 at 08:18:03 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod197.out | INPCRD: 123_1SVT_chainA_apo_prod196.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod197.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod197.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &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 = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 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: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 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 = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =193800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | 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) = 193801.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318167.3992 EKtot = 78369.8706 EPtot = -396537.2698 BOND = 1384.1973 ANGLE = 3666.9185 DIHED = 5383.8430 1-4 NB = 1798.2562 1-4 EEL = 24327.6201 VDWAALS = 52681.7150 EELEC = -485779.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 193802.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318167.4677 EKtot = 78192.4028 EPtot = -396359.8705 BOND = 1365.9117 ANGLE = 3736.2081 DIHED = 5417.0612 1-4 NB = 1787.7471 1-4 EEL = 24284.6297 VDWAALS = 51881.2727 EELEC = -484832.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 193803.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318166.6606 EKtot = 77980.2557 EPtot = -396146.9162 BOND = 1462.4113 ANGLE = 3745.2860 DIHED = 5417.4471 1-4 NB = 1767.9599 1-4 EEL = 24344.1507 VDWAALS = 52419.9991 EELEC = -485304.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 193804.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318168.2751 EKtot = 78282.6073 EPtot = -396450.8825 BOND = 1432.2793 ANGLE = 3615.8561 DIHED = 5413.5399 1-4 NB = 1783.9201 1-4 EEL = 24376.7362 VDWAALS = 52964.8858 EELEC = -486038.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 193805.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318166.6549 EKtot = 77797.8455 EPtot = -395964.5004 BOND = 1444.7714 ANGLE = 3681.2471 DIHED = 5399.9442 1-4 NB = 1789.1514 1-4 EEL = 24329.7174 VDWAALS = 52770.0207 EELEC = -485379.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 193806.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318168.0713 EKtot = 77885.2188 EPtot = -396053.2900 BOND = 1408.0030 ANGLE = 3684.3709 DIHED = 5377.3697 1-4 NB = 1826.7128 1-4 EEL = 24439.6614 VDWAALS = 52469.8465 EELEC = -485259.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 193807.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318167.9377 EKtot = 78140.3403 EPtot = -396308.2780 BOND = 1401.2213 ANGLE = 3747.5749 DIHED = 5375.9923 1-4 NB = 1779.3645 1-4 EEL = 24420.9872 VDWAALS = 52216.5026 EELEC = -485249.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 193808.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318167.5822 EKtot = 77815.3440 EPtot = -395982.9262 BOND = 1370.0439 ANGLE = 3652.1347 DIHED = 5381.3422 1-4 NB = 1788.6714 1-4 EEL = 24360.1230 VDWAALS = 51996.4161 EELEC = -484531.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 193809.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318166.7430 EKtot = 77980.8654 EPtot = -396147.6085 BOND = 1369.2032 ANGLE = 3752.2935 DIHED = 5425.3971 1-4 NB = 1814.2632 1-4 EEL = 24367.2704 VDWAALS = 52569.2825 EELEC = -485445.3183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 193810.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318166.6400 EKtot = 77901.4163 EPtot = -396068.0562 BOND = 1401.1061 ANGLE = 3716.6030 DIHED = 5412.1204 1-4 NB = 1788.8855 1-4 EEL = 24345.8567 VDWAALS = 51926.6150 EELEC = -484659.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 193811.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318168.7179 EKtot = 78141.0743 EPtot = -396309.7922 BOND = 1393.2996 ANGLE = 3624.9709 DIHED = 5438.5453 1-4 NB = 1806.6595 1-4 EEL = 24422.1886 VDWAALS = 52587.0790 EELEC = -485582.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 193812.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318168.2969 EKtot = 78123.1414 EPtot = -396291.4383 BOND = 1359.9800 ANGLE = 3665.3382 DIHED = 5397.1145 1-4 NB = 1802.8629 1-4 EEL = 24388.8213 VDWAALS = 52111.9060 EELEC = -485017.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 193813.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318166.5710 EKtot = 78105.5642 EPtot = -396272.1352 BOND = 1416.3963 ANGLE = 3777.1541 DIHED = 5370.0343 1-4 NB = 1779.9163 1-4 EEL = 24287.6024 VDWAALS = 52336.1490 EELEC = -485239.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 193814.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.6699 EKtot = 78080.6244 EPtot = -396247.2943 BOND = 1401.7655 ANGLE = 3807.0427 DIHED = 5385.1458 1-4 NB = 1795.6368 1-4 EEL = 24327.3529 VDWAALS = 52465.8139 EELEC = -485430.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 193815.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318168.2062 EKtot = 78305.2486 EPtot = -396473.4548 BOND = 1342.9875 ANGLE = 3787.9343 DIHED = 5398.5655 1-4 NB = 1801.2168 1-4 EEL = 24338.0818 VDWAALS = 52582.3334 EELEC = -485724.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 193816.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318167.3881 EKtot = 78072.7685 EPtot = -396240.1566 BOND = 1426.4216 ANGLE = 3850.1664 DIHED = 5390.4568 1-4 NB = 1741.3069 1-4 EEL = 24244.5900 VDWAALS = 52414.2629 EELEC = -485307.3612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 193817.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318166.5503 EKtot = 77841.8322 EPtot = -396008.3824 BOND = 1437.2365 ANGLE = 3757.3236 DIHED = 5379.7312 1-4 NB = 1771.4152 1-4 EEL = 24337.4248 VDWAALS = 52446.3726 EELEC = -485137.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 193818.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318167.1995 EKtot = 77994.9395 EPtot = -396162.1391 BOND = 1392.0774 ANGLE = 3832.0786 DIHED = 5426.4972 1-4 NB = 1788.9902 1-4 EEL = 24334.3956 VDWAALS = 51951.1066 EELEC = -484887.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 193819.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318166.4106 EKtot = 77891.7359 EPtot = -396058.1464 BOND = 1429.5612 ANGLE = 3813.3836 DIHED = 5403.5797 1-4 NB = 1789.3235 1-4 EEL = 24322.1739 VDWAALS = 52389.4603 EELEC = -485205.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 193820.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318166.8847 EKtot = 78045.3192 EPtot = -396212.2038 BOND = 1410.6616 ANGLE = 3770.0390 DIHED = 5330.9623 1-4 NB = 1780.0125 1-4 EEL = 24374.9297 VDWAALS = 52571.3301 EELEC = -485450.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 193821.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318167.4623 EKtot = 78076.2689 EPtot = -396243.7312 BOND = 1420.6782 ANGLE = 3789.9361 DIHED = 5374.0122 1-4 NB = 1768.8975 1-4 EEL = 24307.2441 VDWAALS = 52980.2078 EELEC = -485884.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 193822.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318166.3101 EKtot = 78139.6349 EPtot = -396305.9449 BOND = 1435.2700 ANGLE = 3771.9054 DIHED = 5424.2016 1-4 NB = 1781.5279 1-4 EEL = 24320.2607 VDWAALS = 52741.0157 EELEC = -485780.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 193823.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.5592 EKtot = 78225.8941 EPtot = -396392.4533 BOND = 1403.6840 ANGLE = 3721.6774 DIHED = 5412.2632 1-4 NB = 1816.4730 1-4 EEL = 24320.4450 VDWAALS = 52625.8498 EELEC = -485692.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 193824.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318168.1723 EKtot = 78087.0867 EPtot = -396255.2590 BOND = 1444.1244 ANGLE = 3676.3624 DIHED = 5449.4899 1-4 NB = 1785.9754 1-4 EEL = 24260.2016 VDWAALS = 52339.9900 EELEC = -485211.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 193825.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318166.4455 EKtot = 78210.6960 EPtot = -396377.1414 BOND = 1390.7064 ANGLE = 3740.9126 DIHED = 5426.1034 1-4 NB = 1769.5189 1-4 EEL = 24331.3394 VDWAALS = 52568.9861 EELEC = -485604.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 193826.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318168.1586 EKtot = 78188.9853 EPtot = -396357.1440 BOND = 1373.8383 ANGLE = 3776.4629 DIHED = 5381.4712 1-4 NB = 1835.7259 1-4 EEL = 24328.7766 VDWAALS = 53184.0529 EELEC = -486237.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 193827.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318168.6574 EKtot = 78199.8538 EPtot = -396368.5112 BOND = 1374.7771 ANGLE = 3648.0088 DIHED = 5360.1369 1-4 NB = 1824.4953 1-4 EEL = 24367.4354 VDWAALS = 52617.5353 EELEC = -485560.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 193828.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318169.5198 EKtot = 78279.4382 EPtot = -396448.9579 BOND = 1364.1820 ANGLE = 3671.4828 DIHED = 5387.5686 1-4 NB = 1767.9529 1-4 EEL = 24387.8608 VDWAALS = 52479.5371 EELEC = -485507.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 193829.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.1571 EKtot = 78268.0664 EPtot = -396435.2235 BOND = 1424.0283 ANGLE = 3724.7301 DIHED = 5392.7023 1-4 NB = 1807.5366 1-4 EEL = 24381.1639 VDWAALS = 52938.4203 EELEC = -486103.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 193830.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318168.4430 EKtot = 78153.3549 EPtot = -396321.7979 BOND = 1428.3168 ANGLE = 3723.0686 DIHED = 5383.0158 1-4 NB = 1779.8019 1-4 EEL = 24346.2489 VDWAALS = 52222.9121 EELEC = -485205.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 193831.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318167.2320 EKtot = 78011.1807 EPtot = -396178.4127 BOND = 1371.0381 ANGLE = 3748.3256 DIHED = 5383.5241 1-4 NB = 1782.2251 1-4 EEL = 24333.4966 VDWAALS = 52370.4127 EELEC = -485167.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 193832.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318168.0310 EKtot = 78088.0885 EPtot = -396256.1195 BOND = 1377.9174 ANGLE = 3660.0112 DIHED = 5398.7733 1-4 NB = 1768.8991 1-4 EEL = 24403.6968 VDWAALS = 52361.1313 EELEC = -485226.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 193833.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.7410 EKtot = 78058.3410 EPtot = -396225.0819 BOND = 1401.9107 ANGLE = 3602.7490 DIHED = 5374.7077 1-4 NB = 1817.6140 1-4 EEL = 24390.3596 VDWAALS = 52413.9935 EELEC = -485226.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 193834.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318168.8728 EKtot = 78055.8184 EPtot = -396224.6912 BOND = 1398.0296 ANGLE = 3721.6788 DIHED = 5376.6541 1-4 NB = 1786.1149 1-4 EEL = 24360.0638 VDWAALS = 52735.1373 EELEC = -485602.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 193835.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318167.5586 EKtot = 78077.5413 EPtot = -396245.1000 BOND = 1357.0629 ANGLE = 3749.2361 DIHED = 5344.9510 1-4 NB = 1793.3209 1-4 EEL = 24307.3896 VDWAALS = 52716.9779 EELEC = -485514.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 193836.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318167.2017 EKtot = 77957.1518 EPtot = -396124.3535 BOND = 1427.1185 ANGLE = 3712.2298 DIHED = 5358.3116 1-4 NB = 1779.1676 1-4 EEL = 24367.8248 VDWAALS = 52419.9894 EELEC = -485188.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 193837.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318168.3833 EKtot = 78237.7469 EPtot = -396406.1302 BOND = 1419.1009 ANGLE = 3751.6093 DIHED = 5356.7844 1-4 NB = 1764.0189 1-4 EEL = 24376.6209 VDWAALS = 52254.7094 EELEC = -485328.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 193838.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318167.7458 EKtot = 78409.9887 EPtot = -396577.7346 BOND = 1391.4493 ANGLE = 3762.4974 DIHED = 5383.5555 1-4 NB = 1796.9077 1-4 EEL = 24348.9480 VDWAALS = 52369.4671 EELEC = -485630.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 193839.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318166.5479 EKtot = 78002.8657 EPtot = -396169.4136 BOND = 1440.6429 ANGLE = 3708.3538 DIHED = 5416.6552 1-4 NB = 1783.3915 1-4 EEL = 24346.5407 VDWAALS = 52768.3837 EELEC = -485633.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 193840.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318167.5157 EKtot = 78159.6951 EPtot = -396327.2108 BOND = 1342.9452 ANGLE = 3764.3224 DIHED = 5346.7254 1-4 NB = 1804.0551 1-4 EEL = 24350.1752 VDWAALS = 53095.2258 EELEC = -486030.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 193841.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318168.7023 EKtot = 78410.1077 EPtot = -396578.8101 BOND = 1342.8101 ANGLE = 3685.6575 DIHED = 5366.4667 1-4 NB = 1791.3876 1-4 EEL = 24403.9246 VDWAALS = 52518.7949 EELEC = -485687.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 193842.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318168.0720 EKtot = 78293.3960 EPtot = -396461.4680 BOND = 1343.5589 ANGLE = 3781.0458 DIHED = 5373.7993 1-4 NB = 1789.3601 1-4 EEL = 24372.0547 VDWAALS = 52268.4581 EELEC = -485389.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 193843.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318167.0130 EKtot = 78164.0268 EPtot = -396331.0398 BOND = 1412.7306 ANGLE = 3731.3781 DIHED = 5398.0606 1-4 NB = 1773.6008 1-4 EEL = 24336.4558 VDWAALS = 52085.7709 EELEC = -485069.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 193844.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318167.6093 EKtot = 78044.4334 EPtot = -396212.0427 BOND = 1381.4208 ANGLE = 3711.0011 DIHED = 5437.2785 1-4 NB = 1784.9970 1-4 EEL = 24348.8248 VDWAALS = 52609.9360 EELEC = -485485.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 193845.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318168.7806 EKtot = 78257.0995 EPtot = -396425.8801 BOND = 1394.4844 ANGLE = 3673.3587 DIHED = 5381.1163 1-4 NB = 1812.5555 1-4 EEL = 24256.5581 VDWAALS = 53016.7141 EELEC = -485960.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 193846.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318168.3885 EKtot = 78350.8531 EPtot = -396519.2416 BOND = 1361.8054 ANGLE = 3770.3553 DIHED = 5353.7709 1-4 NB = 1808.2969 1-4 EEL = 24260.8250 VDWAALS = 52987.7537 EELEC = -486062.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 193847.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318168.7472 EKtot = 78191.5937 EPtot = -396360.3409 BOND = 1382.4184 ANGLE = 3624.8949 DIHED = 5387.4685 1-4 NB = 1793.2380 1-4 EEL = 24383.7500 VDWAALS = 52660.0258 EELEC = -485592.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 193848.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318167.6066 EKtot = 78123.4499 EPtot = -396291.0565 BOND = 1394.0093 ANGLE = 3735.4759 DIHED = 5369.8176 1-4 NB = 1802.1738 1-4 EEL = 24378.9619 VDWAALS = 51951.0676 EELEC = -484922.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 193849.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.9446 EKtot = 78226.8470 EPtot = -396393.7917 BOND = 1405.4614 ANGLE = 3763.9778 DIHED = 5363.7403 1-4 NB = 1810.6499 1-4 EEL = 24391.7840 VDWAALS = 52605.1907 EELEC = -485734.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 193850.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318166.4360 EKtot = 77824.4007 EPtot = -395990.8367 BOND = 1433.4708 ANGLE = 3754.9362 DIHED = 5381.6805 1-4 NB = 1759.4515 1-4 EEL = 24366.1009 VDWAALS = 52434.9722 EELEC = -485121.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 193851.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.0551 EKtot = 78048.0005 EPtot = -396215.0556 BOND = 1390.2519 ANGLE = 3756.2926 DIHED = 5379.6820 1-4 NB = 1780.9030 1-4 EEL = 24335.7202 VDWAALS = 52478.8130 EELEC = -485336.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 193852.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318167.4144 EKtot = 78255.5555 EPtot = -396422.9699 BOND = 1375.4618 ANGLE = 3808.3426 DIHED = 5421.7989 1-4 NB = 1775.5044 1-4 EEL = 24290.4762 VDWAALS = 52545.0851 EELEC = -485639.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 193853.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.2514 EKtot = 78100.2416 EPtot = -396267.4929 BOND = 1435.0583 ANGLE = 3705.8329 DIHED = 5390.0202 1-4 NB = 1789.2535 1-4 EEL = 24243.0892 VDWAALS = 52871.2783 EELEC = -485702.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 193854.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318167.5006 EKtot = 78396.2901 EPtot = -396563.7908 BOND = 1332.3115 ANGLE = 3723.3007 DIHED = 5375.4381 1-4 NB = 1807.9052 1-4 EEL = 24390.0574 VDWAALS = 52395.1500 EELEC = -485587.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 193855.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318166.7852 EKtot = 77793.3979 EPtot = -395960.1831 BOND = 1353.6444 ANGLE = 3754.1786 DIHED = 5386.6031 1-4 NB = 1806.4925 1-4 EEL = 24364.9036 VDWAALS = 52053.8423 EELEC = -484679.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 193856.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318168.0403 EKtot = 78145.0586 EPtot = -396313.0989 BOND = 1399.6320 ANGLE = 3746.5240 DIHED = 5381.3527 1-4 NB = 1753.4516 1-4 EEL = 24270.1588 VDWAALS = 52676.7492 EELEC = -485540.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 193857.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318169.7357 EKtot = 77951.5458 EPtot = -396121.2815 BOND = 1388.3431 ANGLE = 3697.9452 DIHED = 5393.6614 1-4 NB = 1809.3593 1-4 EEL = 24356.6703 VDWAALS = 52268.2187 EELEC = -485035.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 193858.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318168.4858 EKtot = 78441.8582 EPtot = -396610.3440 BOND = 1379.6691 ANGLE = 3760.0202 DIHED = 5348.2946 1-4 NB = 1803.4469 1-4 EEL = 24343.6468 VDWAALS = 52490.0607 EELEC = -485735.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 193859.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318167.4084 EKtot = 78272.0777 EPtot = -396439.4862 BOND = 1378.6340 ANGLE = 3646.3875 DIHED = 5397.3276 1-4 NB = 1808.8339 1-4 EEL = 24358.6469 VDWAALS = 52191.8862 EELEC = -485221.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 193860.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318167.2188 EKtot = 78280.7961 EPtot = -396448.0149 BOND = 1379.3718 ANGLE = 3742.4307 DIHED = 5359.7554 1-4 NB = 1790.0100 1-4 EEL = 24339.5609 VDWAALS = 52439.8453 EELEC = -485498.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 193861.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.8526 EKtot = 78204.7170 EPtot = -396371.5696 BOND = 1407.7141 ANGLE = 3739.9774 DIHED = 5354.4311 1-4 NB = 1789.1617 1-4 EEL = 24348.3449 VDWAALS = 52037.1879 EELEC = -485048.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 193862.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318167.2477 EKtot = 78172.4646 EPtot = -396339.7123 BOND = 1401.3235 ANGLE = 3679.1147 DIHED = 5371.5847 1-4 NB = 1787.9306 1-4 EEL = 24303.8589 VDWAALS = 52457.9573 EELEC = -485341.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 193863.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318168.5211 EKtot = 78124.2349 EPtot = -396292.7560 BOND = 1352.8660 ANGLE = 3759.2889 DIHED = 5336.9172 1-4 NB = 1758.2896 1-4 EEL = 24295.1837 VDWAALS = 51845.7891 EELEC = -484641.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 193864.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318166.4645 EKtot = 78272.0911 EPtot = -396438.5557 BOND = 1355.5885 ANGLE = 3735.6960 DIHED = 5369.9459 1-4 NB = 1805.7339 1-4 EEL = 24246.8246 VDWAALS = 52334.8946 EELEC = -485287.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 193865.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318168.7077 EKtot = 78220.8478 EPtot = -396389.5555 BOND = 1403.4069 ANGLE = 3705.1462 DIHED = 5373.0679 1-4 NB = 1784.2188 1-4 EEL = 24352.8439 VDWAALS = 52591.1278 EELEC = -485599.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 193866.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318168.3559 EKtot = 78318.1873 EPtot = -396486.5432 BOND = 1344.3538 ANGLE = 3720.2136 DIHED = 5325.8996 1-4 NB = 1784.2638 1-4 EEL = 24362.5629 VDWAALS = 52663.4798 EELEC = -485687.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 193867.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318168.4570 EKtot = 78207.8576 EPtot = -396376.3146 BOND = 1390.1829 ANGLE = 3699.0373 DIHED = 5375.0536 1-4 NB = 1787.5845 1-4 EEL = 24362.0385 VDWAALS = 52782.2243 EELEC = -485772.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 193868.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318167.6378 EKtot = 78003.7173 EPtot = -396171.3551 BOND = 1390.1624 ANGLE = 3666.4748 DIHED = 5416.3893 1-4 NB = 1793.5064 1-4 EEL = 24323.6076 VDWAALS = 52625.0193 EELEC = -485386.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 193869.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318167.7125 EKtot = 78482.6953 EPtot = -396650.4078 BOND = 1414.3162 ANGLE = 3729.8448 DIHED = 5345.2917 1-4 NB = 1778.8457 1-4 EEL = 24259.3602 VDWAALS = 52691.0225 EELEC = -485869.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 193870.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318168.7311 EKtot = 78276.5862 EPtot = -396445.3173 BOND = 1438.9805 ANGLE = 3659.5947 DIHED = 5398.7432 1-4 NB = 1774.1936 1-4 EEL = 24367.7590 VDWAALS = 52225.1101 EELEC = -485309.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 193871.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.9630 EKtot = 78083.5650 EPtot = -396250.5279 BOND = 1354.6692 ANGLE = 3774.4839 DIHED = 5417.6587 1-4 NB = 1759.6898 1-4 EEL = 24368.5633 VDWAALS = 52599.7954 EELEC = -485525.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 193872.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318168.7272 EKtot = 78325.7910 EPtot = -396494.5181 BOND = 1390.9701 ANGLE = 3698.7197 DIHED = 5400.6514 1-4 NB = 1796.8722 1-4 EEL = 24326.4519 VDWAALS = 52993.0174 EELEC = -486101.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 193873.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318167.3865 EKtot = 78308.1559 EPtot = -396475.5424 BOND = 1400.3591 ANGLE = 3698.0408 DIHED = 5388.1367 1-4 NB = 1796.5995 1-4 EEL = 24351.3529 VDWAALS = 52421.1121 EELEC = -485531.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 193874.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318165.9122 EKtot = 77887.7319 EPtot = -396053.6442 BOND = 1430.2381 ANGLE = 3706.6242 DIHED = 5389.9196 1-4 NB = 1805.5208 1-4 EEL = 24291.9573 VDWAALS = 51894.3392 EELEC = -484572.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 193875.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318168.7933 EKtot = 78269.0107 EPtot = -396437.8040 BOND = 1415.4631 ANGLE = 3646.3194 DIHED = 5397.8402 1-4 NB = 1799.5662 1-4 EEL = 24352.6390 VDWAALS = 52735.1097 EELEC = -485784.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 193876.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318168.6059 EKtot = 78245.6778 EPtot = -396414.2837 BOND = 1385.3080 ANGLE = 3684.9572 DIHED = 5400.1183 1-4 NB = 1789.8547 1-4 EEL = 24335.6060 VDWAALS = 52364.6889 EELEC = -485374.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 193877.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318166.5245 EKtot = 77926.0862 EPtot = -396092.6106 BOND = 1394.8880 ANGLE = 3714.9410 DIHED = 5353.8335 1-4 NB = 1778.5836 1-4 EEL = 24347.9585 VDWAALS = 52605.6495 EELEC = -485288.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 193878.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.6473 EKtot = 78095.7051 EPtot = -396262.3525 BOND = 1476.4317 ANGLE = 3719.8434 DIHED = 5389.9324 1-4 NB = 1785.1039 1-4 EEL = 24316.5435 VDWAALS = 52509.3306 EELEC = -485459.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 193879.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318166.4396 EKtot = 77869.7380 EPtot = -396036.1776 BOND = 1453.0263 ANGLE = 3703.3569 DIHED = 5377.0191 1-4 NB = 1791.6509 1-4 EEL = 24293.3397 VDWAALS = 52701.8077 EELEC = -485356.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 193880.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318167.2849 EKtot = 78084.9911 EPtot = -396252.2759 BOND = 1337.2026 ANGLE = 3737.8786 DIHED = 5385.6863 1-4 NB = 1808.5071 1-4 EEL = 24352.8072 VDWAALS = 52523.6750 EELEC = -485398.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7223E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 193881.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318167.0061 EKtot = 78023.6090 EPtot = -396190.6151 BOND = 1408.6347 ANGLE = 3737.3571 DIHED = 5366.0983 1-4 NB = 1783.2077 1-4 EEL = 24302.2036 VDWAALS = 52487.3587 EELEC = -485275.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 193882.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318165.4845 EKtot = 77691.9460 EPtot = -395857.4306 BOND = 1414.6768 ANGLE = 3733.5349 DIHED = 5405.2459 1-4 NB = 1776.5972 1-4 EEL = 24340.2383 VDWAALS = 52276.7457 EELEC = -484804.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 193883.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.8338 EKtot = 78071.2143 EPtot = -396238.0481 BOND = 1372.8545 ANGLE = 3697.4819 DIHED = 5399.4083 1-4 NB = 1813.6837 1-4 EEL = 24369.8104 VDWAALS = 52429.9920 EELEC = -485321.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 193884.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.7959 EKtot = 78017.7077 EPtot = -396184.5035 BOND = 1374.9960 ANGLE = 3716.6780 DIHED = 5368.3192 1-4 NB = 1800.0300 1-4 EEL = 24355.1054 VDWAALS = 52727.6727 EELEC = -485527.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 193885.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318166.6597 EKtot = 77713.8505 EPtot = -395880.5102 BOND = 1375.7312 ANGLE = 3634.3842 DIHED = 5355.6784 1-4 NB = 1813.6150 1-4 EEL = 24337.4032 VDWAALS = 52232.3551 EELEC = -484629.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 193886.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318166.0350 EKtot = 78188.2870 EPtot = -396354.3220 BOND = 1332.5923 ANGLE = 3705.8198 DIHED = 5347.2018 1-4 NB = 1779.5996 1-4 EEL = 24365.7611 VDWAALS = 52425.6173 EELEC = -485310.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 193887.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318167.4629 EKtot = 78016.2465 EPtot = -396183.7094 BOND = 1370.4173 ANGLE = 3598.2048 DIHED = 5370.8490 1-4 NB = 1821.8508 1-4 EEL = 24364.7865 VDWAALS = 52495.3103 EELEC = -485205.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 193888.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318166.6003 EKtot = 77966.7391 EPtot = -396133.3393 BOND = 1362.4010 ANGLE = 3703.9533 DIHED = 5376.1904 1-4 NB = 1799.6487 1-4 EEL = 24328.5992 VDWAALS = 53021.2130 EELEC = -485725.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 193889.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318167.4098 EKtot = 78211.7240 EPtot = -396379.1338 BOND = 1382.5492 ANGLE = 3593.9780 DIHED = 5400.1632 1-4 NB = 1786.9151 1-4 EEL = 24365.8204 VDWAALS = 52328.8895 EELEC = -485237.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 193890.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318165.5659 EKtot = 77742.2032 EPtot = -395907.7691 BOND = 1385.1040 ANGLE = 3652.2515 DIHED = 5383.8794 1-4 NB = 1809.4859 1-4 EEL = 24405.8325 VDWAALS = 51995.8224 EELEC = -484540.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 193891.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318165.9290 EKtot = 77842.5686 EPtot = -396008.4975 BOND = 1416.9462 ANGLE = 3674.8491 DIHED = 5413.0904 1-4 NB = 1792.3698 1-4 EEL = 24370.2201 VDWAALS = 52429.1098 EELEC = -485105.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 193892.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318166.1252 EKtot = 78013.6397 EPtot = -396179.7649 BOND = 1415.2065 ANGLE = 3663.9009 DIHED = 5393.8146 1-4 NB = 1809.1759 1-4 EEL = 24301.0980 VDWAALS = 52481.2921 EELEC = -485244.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 193893.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318166.4526 EKtot = 78167.0477 EPtot = -396333.5003 BOND = 1355.6083 ANGLE = 3671.7036 DIHED = 5433.3424 1-4 NB = 1797.7198 1-4 EEL = 24378.9050 VDWAALS = 52451.6480 EELEC = -485422.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 193894.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318166.6251 EKtot = 78213.8863 EPtot = -396380.5114 BOND = 1356.9370 ANGLE = 3659.5686 DIHED = 5374.4152 1-4 NB = 1833.4510 1-4 EEL = 24393.5573 VDWAALS = 52579.0166 EELEC = -485577.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 193895.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318165.9962 EKtot = 78152.2327 EPtot = -396318.2289 BOND = 1397.4250 ANGLE = 3673.1579 DIHED = 5398.3107 1-4 NB = 1766.5465 1-4 EEL = 24347.3915 VDWAALS = 52890.1881 EELEC = -485791.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 193896.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318165.2663 EKtot = 77701.6682 EPtot = -395866.9346 BOND = 1400.4527 ANGLE = 3684.5888 DIHED = 5386.6759 1-4 NB = 1792.3478 1-4 EEL = 24302.3558 VDWAALS = 52409.3553 EELEC = -484842.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 193897.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318166.3495 EKtot = 78146.3476 EPtot = -396312.6971 BOND = 1377.2915 ANGLE = 3705.9757 DIHED = 5386.3198 1-4 NB = 1778.3529 1-4 EEL = 24237.3220 VDWAALS = 52799.9634 EELEC = -485597.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 193898.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318166.8006 EKtot = 78302.0080 EPtot = -396468.8086 BOND = 1396.5754 ANGLE = 3632.0662 DIHED = 5371.0726 1-4 NB = 1762.8406 1-4 EEL = 24296.3723 VDWAALS = 52727.3092 EELEC = -485655.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 193899.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318167.1386 EKtot = 77749.5598 EPtot = -395916.6983 BOND = 1416.9937 ANGLE = 3689.9053 DIHED = 5448.8277 1-4 NB = 1763.0870 1-4 EEL = 24289.1306 VDWAALS = 52576.8816 EELEC = -485101.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 193900.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318167.5276 EKtot = 77880.6965 EPtot = -396048.2241 BOND = 1408.5161 ANGLE = 3639.7695 DIHED = 5403.7296 1-4 NB = 1809.2967 1-4 EEL = 24339.3411 VDWAALS = 52463.5507 EELEC = -485112.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 193901.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318166.7602 EKtot = 77863.2146 EPtot = -396029.9748 BOND = 1417.2613 ANGLE = 3716.6626 DIHED = 5354.8194 1-4 NB = 1783.9407 1-4 EEL = 24398.5937 VDWAALS = 52579.5538 EELEC = -485280.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 193902.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.9335 EKtot = 77840.0754 EPtot = -396006.0089 BOND = 1388.9853 ANGLE = 3708.5194 DIHED = 5363.9219 1-4 NB = 1804.6259 1-4 EEL = 24398.6031 VDWAALS = 51915.4855 EELEC = -484586.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 193903.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318167.7153 EKtot = 78157.3420 EPtot = -396325.0573 BOND = 1387.3686 ANGLE = 3661.1105 DIHED = 5371.3142 1-4 NB = 1796.8534 1-4 EEL = 24327.4652 VDWAALS = 52288.1768 EELEC = -485157.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 193904.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318166.7299 EKtot = 78042.4346 EPtot = -396209.1645 BOND = 1388.8668 ANGLE = 3646.8628 DIHED = 5344.2930 1-4 NB = 1788.7944 1-4 EEL = 24344.0319 VDWAALS = 52607.6384 EELEC = -485329.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 193905.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318165.7732 EKtot = 78243.3136 EPtot = -396409.0868 BOND = 1392.9964 ANGLE = 3742.5251 DIHED = 5390.8163 1-4 NB = 1804.2271 1-4 EEL = 24334.0561 VDWAALS = 52488.8315 EELEC = -485562.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 193906.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318168.0018 EKtot = 78198.6532 EPtot = -396366.6550 BOND = 1397.4602 ANGLE = 3696.0070 DIHED = 5321.8552 1-4 NB = 1820.3712 1-4 EEL = 24334.3963 VDWAALS = 52449.9873 EELEC = -485386.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 193907.000 TEMP(K) = 299.43 PRESS = 0.0 Etot = -318166.7221 EKtot = 77550.7712 EPtot = -395717.4934 BOND = 1355.1483 ANGLE = 3722.2332 DIHED = 5378.6694 1-4 NB = 1790.7229 1-4 EEL = 24296.5088 VDWAALS = 52376.5637 EELEC = -484637.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 193908.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318167.2032 EKtot = 77953.3153 EPtot = -396120.5185 BOND = 1385.5892 ANGLE = 3748.2098 DIHED = 5425.8316 1-4 NB = 1793.7427 1-4 EEL = 24281.9028 VDWAALS = 52288.9295 EELEC = -485044.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 193909.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318166.6541 EKtot = 78045.2827 EPtot = -396211.9368 BOND = 1413.1177 ANGLE = 3839.2614 DIHED = 5398.8086 1-4 NB = 1775.9375 1-4 EEL = 24289.5211 VDWAALS = 53070.7328 EELEC = -485999.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 193910.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318166.9818 EKtot = 78157.1156 EPtot = -396324.0974 BOND = 1421.7433 ANGLE = 3796.0465 DIHED = 5348.8951 1-4 NB = 1819.3384 1-4 EEL = 24317.8181 VDWAALS = 52468.8776 EELEC = -485496.8164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 193911.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318165.3138 EKtot = 78064.8717 EPtot = -396230.1855 BOND = 1401.9271 ANGLE = 3808.7457 DIHED = 5394.5808 1-4 NB = 1785.7274 1-4 EEL = 24383.1870 VDWAALS = 52132.8833 EELEC = -485137.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5383E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 193912.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318166.8303 EKtot = 77970.7905 EPtot = -396137.6208 BOND = 1387.5531 ANGLE = 3691.8175 DIHED = 5400.4686 1-4 NB = 1806.8398 1-4 EEL = 24320.8558 VDWAALS = 52704.9897 EELEC = -485450.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 193913.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318166.0459 EKtot = 78124.0485 EPtot = -396290.0944 BOND = 1421.5939 ANGLE = 3715.2460 DIHED = 5363.3823 1-4 NB = 1815.5623 1-4 EEL = 24392.9270 VDWAALS = 52306.8359 EELEC = -485305.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 193914.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.2097 EKtot = 78059.3468 EPtot = -396225.5565 BOND = 1404.2237 ANGLE = 3700.3212 DIHED = 5366.1410 1-4 NB = 1789.4139 1-4 EEL = 24286.0012 VDWAALS = 52336.8461 EELEC = -485108.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 193915.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318168.4577 EKtot = 77934.0759 EPtot = -396102.5336 BOND = 1404.3465 ANGLE = 3717.1881 DIHED = 5395.5751 1-4 NB = 1806.3828 1-4 EEL = 24294.4009 VDWAALS = 52609.1117 EELEC = -485329.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 193916.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318167.7427 EKtot = 78327.9422 EPtot = -396495.6849 BOND = 1421.6461 ANGLE = 3755.8805 DIHED = 5393.2447 1-4 NB = 1771.1727 1-4 EEL = 24234.6671 VDWAALS = 52697.6805 EELEC = -485769.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 193917.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318167.8126 EKtot = 78197.3840 EPtot = -396365.1966 BOND = 1369.7902 ANGLE = 3746.8250 DIHED = 5387.1219 1-4 NB = 1800.2354 1-4 EEL = 24290.5176 VDWAALS = 52254.2469 EELEC = -485213.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 193918.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318166.7216 EKtot = 77868.2754 EPtot = -396034.9970 BOND = 1384.9073 ANGLE = 3724.3820 DIHED = 5360.5238 1-4 NB = 1794.4270 1-4 EEL = 24327.3960 VDWAALS = 52792.6813 EELEC = -485419.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 193919.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.8418 EKtot = 78116.6458 EPtot = -396282.4877 BOND = 1383.7731 ANGLE = 3856.3702 DIHED = 5408.3903 1-4 NB = 1780.9738 1-4 EEL = 24301.0092 VDWAALS = 52875.1786 EELEC = -485888.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 193920.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318169.0040 EKtot = 78032.0039 EPtot = -396201.0079 BOND = 1362.9324 ANGLE = 3671.1391 DIHED = 5413.4383 1-4 NB = 1815.3697 1-4 EEL = 24325.3344 VDWAALS = 52707.7512 EELEC = -485496.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 193921.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318166.1027 EKtot = 78043.6177 EPtot = -396209.7204 BOND = 1440.6740 ANGLE = 3855.8869 DIHED = 5396.4965 1-4 NB = 1772.6685 1-4 EEL = 24224.8177 VDWAALS = 52307.7372 EELEC = -485208.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 193922.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318168.6032 EKtot = 77980.6087 EPtot = -396149.2119 BOND = 1439.6500 ANGLE = 3665.1902 DIHED = 5361.9416 1-4 NB = 1749.0841 1-4 EEL = 24335.3206 VDWAALS = 52271.0057 EELEC = -484971.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 193923.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318167.9617 EKtot = 78309.6227 EPtot = -396477.5844 BOND = 1404.8920 ANGLE = 3696.9659 DIHED = 5395.3430 1-4 NB = 1799.7855 1-4 EEL = 24335.2510 VDWAALS = 52422.9706 EELEC = -485532.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 193924.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318168.3417 EKtot = 77988.8298 EPtot = -396157.1715 BOND = 1385.7013 ANGLE = 3675.2552 DIHED = 5406.3566 1-4 NB = 1801.9482 1-4 EEL = 24372.6817 VDWAALS = 52814.2784 EELEC = -485613.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 193925.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318167.3797 EKtot = 78336.9698 EPtot = -396504.3495 BOND = 1432.7138 ANGLE = 3724.7904 DIHED = 5430.0870 1-4 NB = 1809.2076 1-4 EEL = 24340.6881 VDWAALS = 52418.2057 EELEC = -485660.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 193926.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.6390 EKtot = 77992.1924 EPtot = -396158.8314 BOND = 1435.5618 ANGLE = 3672.6629 DIHED = 5406.5096 1-4 NB = 1788.6806 1-4 EEL = 24397.2116 VDWAALS = 52663.0549 EELEC = -485522.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 193927.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318168.0071 EKtot = 78112.9513 EPtot = -396280.9583 BOND = 1437.9503 ANGLE = 3764.2582 DIHED = 5385.4467 1-4 NB = 1802.8291 1-4 EEL = 24352.2677 VDWAALS = 52026.1961 EELEC = -485049.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 193928.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318168.4861 EKtot = 77904.5035 EPtot = -396072.9895 BOND = 1393.0816 ANGLE = 3703.7815 DIHED = 5356.4804 1-4 NB = 1800.8908 1-4 EEL = 24396.2310 VDWAALS = 52462.6764 EELEC = -485186.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 193929.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318167.1416 EKtot = 77872.6940 EPtot = -396039.8356 BOND = 1400.7812 ANGLE = 3691.1816 DIHED = 5390.7010 1-4 NB = 1804.4594 1-4 EEL = 24398.1782 VDWAALS = 52572.6688 EELEC = -485297.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 193930.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318168.6004 EKtot = 78321.1576 EPtot = -396489.7580 BOND = 1444.3878 ANGLE = 3748.1151 DIHED = 5424.9737 1-4 NB = 1766.8794 1-4 EEL = 24277.9862 VDWAALS = 52048.6347 EELEC = -485200.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 193931.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318168.1769 EKtot = 78199.6172 EPtot = -396367.7941 BOND = 1424.6841 ANGLE = 3741.3143 DIHED = 5402.0072 1-4 NB = 1796.6399 1-4 EEL = 24348.4264 VDWAALS = 52586.2700 EELEC = -485667.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 193932.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318167.9421 EKtot = 78162.8149 EPtot = -396330.7571 BOND = 1405.1928 ANGLE = 3692.5413 DIHED = 5399.3813 1-4 NB = 1773.8509 1-4 EEL = 24364.1079 VDWAALS = 52021.3305 EELEC = -484987.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 193933.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318168.1453 EKtot = 78155.3503 EPtot = -396323.4956 BOND = 1410.8235 ANGLE = 3716.1038 DIHED = 5406.7471 1-4 NB = 1787.5150 1-4 EEL = 24362.3637 VDWAALS = 52260.5548 EELEC = -485267.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 193934.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318168.0586 EKtot = 78526.2224 EPtot = -396694.2810 BOND = 1415.5277 ANGLE = 3700.4409 DIHED = 5378.0086 1-4 NB = 1799.8592 1-4 EEL = 24325.3994 VDWAALS = 52674.8609 EELEC = -485988.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 193935.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318166.7413 EKtot = 77874.0734 EPtot = -396040.8147 BOND = 1422.2139 ANGLE = 3761.2145 DIHED = 5427.9677 1-4 NB = 1789.7705 1-4 EEL = 24317.8132 VDWAALS = 52690.1441 EELEC = -485449.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 193936.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318167.4922 EKtot = 78202.9120 EPtot = -396370.4042 BOND = 1416.9525 ANGLE = 3728.1951 DIHED = 5418.7079 1-4 NB = 1785.2655 1-4 EEL = 24312.8940 VDWAALS = 52305.4209 EELEC = -485337.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 193937.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318167.3978 EKtot = 78196.7553 EPtot = -396364.1531 BOND = 1316.0533 ANGLE = 3725.4198 DIHED = 5409.0783 1-4 NB = 1796.4752 1-4 EEL = 24388.4369 VDWAALS = 52330.8732 EELEC = -485330.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 193938.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318166.3292 EKtot = 78279.5213 EPtot = -396445.8504 BOND = 1381.9101 ANGLE = 3695.1495 DIHED = 5422.4275 1-4 NB = 1795.2933 1-4 EEL = 24342.1993 VDWAALS = 52730.5207 EELEC = -485813.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 193939.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318167.4938 EKtot = 78261.3719 EPtot = -396428.8657 BOND = 1349.4002 ANGLE = 3708.7132 DIHED = 5384.9808 1-4 NB = 1778.1500 1-4 EEL = 24336.5057 VDWAALS = 52724.8904 EELEC = -485711.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 193940.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.3964 EKtot = 78107.5812 EPtot = -396272.9776 BOND = 1437.9096 ANGLE = 3746.6040 DIHED = 5387.8620 1-4 NB = 1804.7813 1-4 EEL = 24328.7876 VDWAALS = 51873.9073 EELEC = -484852.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 193941.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318167.8227 EKtot = 78461.0412 EPtot = -396628.8638 BOND = 1407.4302 ANGLE = 3662.2654 DIHED = 5370.5655 1-4 NB = 1780.7540 1-4 EEL = 24349.0448 VDWAALS = 52839.9274 EELEC = -486038.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 193942.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318167.1907 EKtot = 78335.2705 EPtot = -396502.4612 BOND = 1337.6084 ANGLE = 3724.9029 DIHED = 5418.3572 1-4 NB = 1812.1545 1-4 EEL = 24355.0468 VDWAALS = 52683.2987 EELEC = -485833.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 193943.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318167.0808 EKtot = 78185.8649 EPtot = -396352.9457 BOND = 1374.8630 ANGLE = 3698.3426 DIHED = 5402.0616 1-4 NB = 1777.5710 1-4 EEL = 24430.5982 VDWAALS = 52367.1066 EELEC = -485403.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 193944.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318168.1298 EKtot = 78366.2640 EPtot = -396534.3938 BOND = 1368.1176 ANGLE = 3616.7703 DIHED = 5440.4862 1-4 NB = 1794.9692 1-4 EEL = 24335.2362 VDWAALS = 52713.2957 EELEC = -485803.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 193945.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318168.7879 EKtot = 78003.1444 EPtot = -396171.9323 BOND = 1380.7088 ANGLE = 3700.4168 DIHED = 5352.6124 1-4 NB = 1833.8763 1-4 EEL = 24394.6836 VDWAALS = 51600.9076 EELEC = -484435.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 193946.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318169.1043 EKtot = 77984.7908 EPtot = -396153.8951 BOND = 1407.3830 ANGLE = 3707.5674 DIHED = 5347.1174 1-4 NB = 1787.2322 1-4 EEL = 24346.1494 VDWAALS = 51782.9557 EELEC = -484532.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 193947.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318168.1278 EKtot = 78160.4368 EPtot = -396328.5646 BOND = 1372.7548 ANGLE = 3703.7104 DIHED = 5381.7444 1-4 NB = 1787.3207 1-4 EEL = 24304.9597 VDWAALS = 52679.5576 EELEC = -485558.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 193948.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318168.6974 EKtot = 78299.9724 EPtot = -396468.6698 BOND = 1378.8810 ANGLE = 3659.7728 DIHED = 5374.2344 1-4 NB = 1798.6950 1-4 EEL = 24370.6976 VDWAALS = 52279.9754 EELEC = -485330.9259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 193949.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318168.0087 EKtot = 78342.4627 EPtot = -396510.4714 BOND = 1447.0125 ANGLE = 3727.5626 DIHED = 5426.4539 1-4 NB = 1799.6279 1-4 EEL = 24356.7005 VDWAALS = 52421.7102 EELEC = -485689.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 193950.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318167.3018 EKtot = 78183.4515 EPtot = -396350.7533 BOND = 1372.6710 ANGLE = 3797.6247 DIHED = 5348.8756 1-4 NB = 1825.8469 1-4 EEL = 24303.1114 VDWAALS = 51845.7370 EELEC = -484844.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 193951.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318168.2199 EKtot = 78073.5906 EPtot = -396241.8105 BOND = 1452.8578 ANGLE = 3782.2053 DIHED = 5351.4119 1-4 NB = 1759.4740 1-4 EEL = 24335.7408 VDWAALS = 52063.0793 EELEC = -484986.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 193952.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.5415 EKtot = 78178.0868 EPtot = -396345.6283 BOND = 1362.7482 ANGLE = 3687.8277 DIHED = 5389.4671 1-4 NB = 1842.4275 1-4 EEL = 24347.8929 VDWAALS = 52789.6074 EELEC = -485765.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 193953.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.3490 EKtot = 78236.1133 EPtot = -396403.4623 BOND = 1412.5758 ANGLE = 3711.3312 DIHED = 5392.3856 1-4 NB = 1802.4084 1-4 EEL = 24382.7519 VDWAALS = 52614.8049 EELEC = -485719.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 193954.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318168.3011 EKtot = 78253.2141 EPtot = -396421.5152 BOND = 1411.4408 ANGLE = 3713.1756 DIHED = 5387.4734 1-4 NB = 1809.6951 1-4 EEL = 24371.5916 VDWAALS = 52648.3645 EELEC = -485763.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 193955.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318165.4208 EKtot = 77709.1325 EPtot = -395874.5532 BOND = 1477.8628 ANGLE = 3726.2999 DIHED = 5386.7593 1-4 NB = 1771.8833 1-4 EEL = 24342.6486 VDWAALS = 52562.0599 EELEC = -485142.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 193956.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318168.7501 EKtot = 78245.1400 EPtot = -396413.8901 BOND = 1378.2948 ANGLE = 3694.3150 DIHED = 5343.9604 1-4 NB = 1810.3992 1-4 EEL = 24365.8905 VDWAALS = 52567.9677 EELEC = -485574.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 193957.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318167.9081 EKtot = 78194.6352 EPtot = -396362.5433 BOND = 1448.8091 ANGLE = 3726.7903 DIHED = 5339.3728 1-4 NB = 1785.3876 1-4 EEL = 24327.1716 VDWAALS = 52562.5720 EELEC = -485552.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 193958.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318168.5158 EKtot = 78355.5405 EPtot = -396524.0563 BOND = 1364.0743 ANGLE = 3667.0565 DIHED = 5378.7417 1-4 NB = 1816.3993 1-4 EEL = 24384.6993 VDWAALS = 53048.2621 EELEC = -486183.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 193959.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318166.6666 EKtot = 77984.3753 EPtot = -396151.0419 BOND = 1353.8082 ANGLE = 3630.8825 DIHED = 5358.0591 1-4 NB = 1828.8288 1-4 EEL = 24304.6571 VDWAALS = 52395.6577 EELEC = -485022.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 193960.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318167.3665 EKtot = 78074.3842 EPtot = -396241.7507 BOND = 1432.3885 ANGLE = 3641.4217 DIHED = 5371.3619 1-4 NB = 1792.7939 1-4 EEL = 24409.0942 VDWAALS = 52656.3868 EELEC = -485545.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 193961.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318167.8148 EKtot = 77817.4059 EPtot = -395985.2207 BOND = 1360.5481 ANGLE = 3694.8464 DIHED = 5420.8788 1-4 NB = 1798.8186 1-4 EEL = 24372.5545 VDWAALS = 52553.9159 EELEC = -485186.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 193962.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318168.7109 EKtot = 77978.2176 EPtot = -396146.9285 BOND = 1410.2262 ANGLE = 3704.6522 DIHED = 5378.6356 1-4 NB = 1764.9791 1-4 EEL = 24360.4232 VDWAALS = 52225.3591 EELEC = -484991.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 193963.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318169.8248 EKtot = 78064.4766 EPtot = -396234.3014 BOND = 1360.3287 ANGLE = 3669.5934 DIHED = 5336.7839 1-4 NB = 1796.6332 1-4 EEL = 24339.0797 VDWAALS = 52575.0394 EELEC = -485311.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 193964.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318166.8653 EKtot = 78125.7729 EPtot = -396292.6383 BOND = 1394.8076 ANGLE = 3703.0105 DIHED = 5354.3187 1-4 NB = 1802.1507 1-4 EEL = 24332.8563 VDWAALS = 52391.4789 EELEC = -485271.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 193965.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318168.4425 EKtot = 78261.8674 EPtot = -396430.3099 BOND = 1373.3458 ANGLE = 3690.2928 DIHED = 5331.3158 1-4 NB = 1764.9678 1-4 EEL = 24309.2972 VDWAALS = 51998.2450 EELEC = -484897.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 193966.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318169.4072 EKtot = 78512.4215 EPtot = -396681.8287 BOND = 1380.3073 ANGLE = 3685.6461 DIHED = 5366.0361 1-4 NB = 1783.9880 1-4 EEL = 24291.1709 VDWAALS = 52970.7871 EELEC = -486159.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 193967.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318168.0480 EKtot = 77819.3627 EPtot = -395987.4107 BOND = 1410.5229 ANGLE = 3733.8922 DIHED = 5340.8881 1-4 NB = 1770.6640 1-4 EEL = 24326.3935 VDWAALS = 51865.9038 EELEC = -484435.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 193968.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318166.8615 EKtot = 77918.7634 EPtot = -396085.6249 BOND = 1421.4190 ANGLE = 3733.5151 DIHED = 5393.4339 1-4 NB = 1796.2954 1-4 EEL = 24339.5452 VDWAALS = 51806.5432 EELEC = -484576.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 193969.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318168.5388 EKtot = 78300.7656 EPtot = -396469.3044 BOND = 1386.7165 ANGLE = 3705.8679 DIHED = 5375.8490 1-4 NB = 1783.1506 1-4 EEL = 24332.5484 VDWAALS = 52164.9490 EELEC = -485218.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 193970.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318167.5428 EKtot = 78142.2298 EPtot = -396309.7726 BOND = 1413.9557 ANGLE = 3734.0936 DIHED = 5354.5143 1-4 NB = 1797.7836 1-4 EEL = 24341.7610 VDWAALS = 52598.6637 EELEC = -485550.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 193971.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318167.7160 EKtot = 78006.4495 EPtot = -396174.1655 BOND = 1435.6232 ANGLE = 3668.0490 DIHED = 5401.1909 1-4 NB = 1771.2589 1-4 EEL = 24353.9429 VDWAALS = 52365.5277 EELEC = -485169.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 193972.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318166.3066 EKtot = 78170.0171 EPtot = -396336.3237 BOND = 1361.9212 ANGLE = 3727.4242 DIHED = 5381.6857 1-4 NB = 1827.5448 1-4 EEL = 24332.6972 VDWAALS = 52552.8434 EELEC = -485520.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 193973.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318167.6264 EKtot = 78197.1648 EPtot = -396364.7912 BOND = 1403.3801 ANGLE = 3733.6538 DIHED = 5385.6361 1-4 NB = 1805.1844 1-4 EEL = 24345.1736 VDWAALS = 52874.1208 EELEC = -485911.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 193974.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318167.1656 EKtot = 78348.9614 EPtot = -396516.1270 BOND = 1394.7967 ANGLE = 3708.8347 DIHED = 5372.4030 1-4 NB = 1802.8946 1-4 EEL = 24349.7845 VDWAALS = 52223.2733 EELEC = -485368.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 193975.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318169.0501 EKtot = 78320.1086 EPtot = -396489.1587 BOND = 1378.9181 ANGLE = 3709.8307 DIHED = 5383.2938 1-4 NB = 1830.8487 1-4 EEL = 24383.7231 VDWAALS = 52353.4281 EELEC = -485529.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 193976.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318166.7328 EKtot = 78073.7921 EPtot = -396240.5249 BOND = 1438.8161 ANGLE = 3705.4420 DIHED = 5413.0606 1-4 NB = 1772.2165 1-4 EEL = 24287.6688 VDWAALS = 52314.2386 EELEC = -485171.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 193977.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318168.4281 EKtot = 78395.6209 EPtot = -396564.0490 BOND = 1387.4843 ANGLE = 3709.7614 DIHED = 5357.2699 1-4 NB = 1796.3381 1-4 EEL = 24364.9348 VDWAALS = 52417.0205 EELEC = -485596.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 193978.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318167.5699 EKtot = 78302.4411 EPtot = -396470.0110 BOND = 1330.4504 ANGLE = 3737.2964 DIHED = 5375.9024 1-4 NB = 1810.7788 1-4 EEL = 24390.3726 VDWAALS = 52991.4805 EELEC = -486106.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 193979.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318166.7822 EKtot = 78391.3747 EPtot = -396558.1569 BOND = 1344.6979 ANGLE = 3648.0927 DIHED = 5378.8081 1-4 NB = 1828.7501 1-4 EEL = 24330.0940 VDWAALS = 52310.7303 EELEC = -485399.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 193980.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318166.2853 EKtot = 77928.2923 EPtot = -396094.5776 BOND = 1430.8397 ANGLE = 3694.7909 DIHED = 5396.0295 1-4 NB = 1800.5580 1-4 EEL = 24345.4474 VDWAALS = 52560.9378 EELEC = -485323.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 193981.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318167.8491 EKtot = 78045.9632 EPtot = -396213.8124 BOND = 1397.7838 ANGLE = 3683.4452 DIHED = 5384.0264 1-4 NB = 1800.9606 1-4 EEL = 24321.4981 VDWAALS = 52457.7808 EELEC = -485259.3073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 193982.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.8857 EKtot = 78205.4989 EPtot = -396372.3845 BOND = 1399.9582 ANGLE = 3748.4447 DIHED = 5424.6623 1-4 NB = 1778.1260 1-4 EEL = 24322.0619 VDWAALS = 52094.4330 EELEC = -485140.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 193983.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318167.1380 EKtot = 78395.3328 EPtot = -396562.4707 BOND = 1428.2291 ANGLE = 3739.4339 DIHED = 5391.7275 1-4 NB = 1768.9156 1-4 EEL = 24282.7309 VDWAALS = 52822.6186 EELEC = -485996.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 193984.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318164.6838 EKtot = 78075.8150 EPtot = -396240.4987 BOND = 1459.5797 ANGLE = 3724.3512 DIHED = 5371.1276 1-4 NB = 1816.7722 1-4 EEL = 24300.1704 VDWAALS = 52968.9059 EELEC = -485881.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 193985.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318166.7494 EKtot = 77947.1657 EPtot = -396113.9150 BOND = 1331.2735 ANGLE = 3790.9205 DIHED = 5366.2891 1-4 NB = 1810.0157 1-4 EEL = 24376.6353 VDWAALS = 52077.5828 EELEC = -484866.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 193986.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318166.6270 EKtot = 78236.7353 EPtot = -396403.3623 BOND = 1385.3740 ANGLE = 3728.2025 DIHED = 5338.4486 1-4 NB = 1760.4443 1-4 EEL = 24267.5289 VDWAALS = 52538.1858 EELEC = -485421.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 193987.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318166.7379 EKtot = 78075.0439 EPtot = -396241.7818 BOND = 1383.4422 ANGLE = 3725.4990 DIHED = 5344.9499 1-4 NB = 1792.4031 1-4 EEL = 24284.4798 VDWAALS = 51855.8495 EELEC = -484628.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 193988.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318167.4001 EKtot = 78298.6156 EPtot = -396466.0157 BOND = 1398.5210 ANGLE = 3675.8558 DIHED = 5367.7629 1-4 NB = 1777.3013 1-4 EEL = 24276.0385 VDWAALS = 53084.4175 EELEC = -486045.9128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 193989.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318166.2326 EKtot = 78243.5956 EPtot = -396409.8282 BOND = 1394.4768 ANGLE = 3712.6994 DIHED = 5387.3762 1-4 NB = 1789.4311 1-4 EEL = 24263.7286 VDWAALS = 52199.1355 EELEC = -485156.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 193990.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.0602 EKtot = 78131.3834 EPtot = -396298.4436 BOND = 1413.9611 ANGLE = 3620.7723 DIHED = 5394.1467 1-4 NB = 1822.5579 1-4 EEL = 24434.0886 VDWAALS = 52632.1958 EELEC = -485616.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 193991.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.7910 EKtot = 78049.3004 EPtot = -396216.0913 BOND = 1449.9407 ANGLE = 3715.0808 DIHED = 5405.8841 1-4 NB = 1773.0532 1-4 EEL = 24297.7479 VDWAALS = 52699.9954 EELEC = -485557.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 193992.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318166.0448 EKtot = 78203.2002 EPtot = -396369.2449 BOND = 1441.4133 ANGLE = 3694.5623 DIHED = 5442.5240 1-4 NB = 1794.6985 1-4 EEL = 24264.3758 VDWAALS = 52716.8962 EELEC = -485723.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 193993.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318166.7509 EKtot = 78041.8941 EPtot = -396208.6451 BOND = 1412.2338 ANGLE = 3748.0933 DIHED = 5380.1520 1-4 NB = 1784.0493 1-4 EEL = 24251.7322 VDWAALS = 51822.0113 EELEC = -484606.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 193994.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318166.5032 EKtot = 78300.5667 EPtot = -396467.0699 BOND = 1390.2704 ANGLE = 3676.9184 DIHED = 5343.5493 1-4 NB = 1814.4658 1-4 EEL = 24369.9105 VDWAALS = 52558.4894 EELEC = -485620.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 193995.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318166.5883 EKtot = 78143.3824 EPtot = -396309.9707 BOND = 1326.8305 ANGLE = 3742.2908 DIHED = 5392.3223 1-4 NB = 1789.8138 1-4 EEL = 24371.1647 VDWAALS = 52895.2034 EELEC = -485827.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 193996.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.1579 EKtot = 78236.6045 EPtot = -396403.7624 BOND = 1381.7034 ANGLE = 3745.2195 DIHED = 5379.8809 1-4 NB = 1762.7309 1-4 EEL = 24348.8816 VDWAALS = 51722.7908 EELEC = -484744.9695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 193997.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318168.6661 EKtot = 78090.0227 EPtot = -396258.6888 BOND = 1367.8083 ANGLE = 3705.1508 DIHED = 5373.8590 1-4 NB = 1767.9083 1-4 EEL = 24290.6192 VDWAALS = 52996.3635 EELEC = -485760.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 193998.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318167.4108 EKtot = 78083.9443 EPtot = -396251.3551 BOND = 1414.3225 ANGLE = 3640.8383 DIHED = 5374.7540 1-4 NB = 1767.3113 1-4 EEL = 24274.4109 VDWAALS = 52652.9573 EELEC = -485375.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 193999.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318166.6122 EKtot = 78122.6951 EPtot = -396289.3073 BOND = 1406.1797 ANGLE = 3692.7065 DIHED = 5399.9275 1-4 NB = 1798.3673 1-4 EEL = 24405.1850 VDWAALS = 52637.3022 EELEC = -485628.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 194000.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318166.8058 EKtot = 78441.5728 EPtot = -396608.3787 BOND = 1405.4355 ANGLE = 3665.0899 DIHED = 5373.6815 1-4 NB = 1809.0514 1-4 EEL = 24381.8159 VDWAALS = 52219.1454 EELEC = -485462.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 194001.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318167.0532 EKtot = 77935.7969 EPtot = -396102.8501 BOND = 1395.3408 ANGLE = 3699.4432 DIHED = 5408.8716 1-4 NB = 1796.6286 1-4 EEL = 24376.2171 VDWAALS = 52542.8610 EELEC = -485322.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 194002.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318167.4140 EKtot = 77863.4897 EPtot = -396030.9037 BOND = 1365.9552 ANGLE = 3683.2490 DIHED = 5409.5142 1-4 NB = 1820.9640 1-4 EEL = 24448.1559 VDWAALS = 52183.0454 EELEC = -484941.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 194003.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318167.3944 EKtot = 78171.2156 EPtot = -396338.6100 BOND = 1394.0403 ANGLE = 3766.3337 DIHED = 5388.7620 1-4 NB = 1773.1397 1-4 EEL = 24329.9998 VDWAALS = 52842.5168 EELEC = -485833.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 194004.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.4577 EKtot = 78028.0147 EPtot = -396194.4724 BOND = 1403.8843 ANGLE = 3748.5295 DIHED = 5417.7824 1-4 NB = 1805.7100 1-4 EEL = 24320.9674 VDWAALS = 52272.1912 EELEC = -485163.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 194005.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318165.9700 EKtot = 78358.9313 EPtot = -396524.9013 BOND = 1378.6558 ANGLE = 3765.1312 DIHED = 5399.8072 1-4 NB = 1800.3473 1-4 EEL = 24319.2167 VDWAALS = 52100.5561 EELEC = -485288.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 194006.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318166.1558 EKtot = 78228.6237 EPtot = -396394.7795 BOND = 1464.1212 ANGLE = 3663.7500 DIHED = 5375.9048 1-4 NB = 1778.5281 1-4 EEL = 24357.9382 VDWAALS = 52464.5784 EELEC = -485499.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 194007.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318168.6415 EKtot = 78215.6385 EPtot = -396384.2800 BOND = 1386.6845 ANGLE = 3704.9257 DIHED = 5363.4748 1-4 NB = 1774.6177 1-4 EEL = 24273.3333 VDWAALS = 52436.0146 EELEC = -485323.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 194008.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318167.8624 EKtot = 77695.8842 EPtot = -395863.7466 BOND = 1463.3616 ANGLE = 3677.0011 DIHED = 5391.7444 1-4 NB = 1768.9738 1-4 EEL = 24309.3929 VDWAALS = 52129.3927 EELEC = -484603.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 194009.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318166.2091 EKtot = 77956.2571 EPtot = -396122.4662 BOND = 1420.9921 ANGLE = 3726.9010 DIHED = 5380.7982 1-4 NB = 1773.7347 1-4 EEL = 24348.0387 VDWAALS = 52230.7919 EELEC = -485003.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 194010.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318165.9209 EKtot = 78095.0587 EPtot = -396260.9796 BOND = 1422.6144 ANGLE = 3712.2528 DIHED = 5388.7602 1-4 NB = 1771.6475 1-4 EEL = 24320.0472 VDWAALS = 52252.5020 EELEC = -485128.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 194011.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318166.1833 EKtot = 78086.2344 EPtot = -396252.4177 BOND = 1440.3368 ANGLE = 3750.5696 DIHED = 5390.9591 1-4 NB = 1758.8068 1-4 EEL = 24300.9765 VDWAALS = 52787.2816 EELEC = -485681.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 194012.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318168.9336 EKtot = 78016.9786 EPtot = -396185.9122 BOND = 1372.3278 ANGLE = 3654.3622 DIHED = 5381.6142 1-4 NB = 1823.1283 1-4 EEL = 24328.4264 VDWAALS = 52747.0072 EELEC = -485492.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 194013.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318165.7064 EKtot = 77979.5616 EPtot = -396145.2680 BOND = 1420.9575 ANGLE = 3714.0240 DIHED = 5346.3808 1-4 NB = 1804.6286 1-4 EEL = 24335.8216 VDWAALS = 52514.7870 EELEC = -485281.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 194014.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318166.5013 EKtot = 77953.1597 EPtot = -396119.6610 BOND = 1420.3943 ANGLE = 3775.0195 DIHED = 5360.5169 1-4 NB = 1786.9954 1-4 EEL = 24331.6307 VDWAALS = 52404.4397 EELEC = -485198.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 194015.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318168.0067 EKtot = 78499.5755 EPtot = -396667.5822 BOND = 1354.5785 ANGLE = 3690.1885 DIHED = 5369.2120 1-4 NB = 1797.6617 1-4 EEL = 24354.0871 VDWAALS = 52694.1743 EELEC = -485927.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 194016.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318166.3729 EKtot = 77895.3385 EPtot = -396061.7114 BOND = 1427.5622 ANGLE = 3722.2872 DIHED = 5348.6535 1-4 NB = 1774.4807 1-4 EEL = 24354.4184 VDWAALS = 52661.5190 EELEC = -485350.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 194017.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318166.9461 EKtot = 77908.5668 EPtot = -396075.5129 BOND = 1362.9536 ANGLE = 3629.8537 DIHED = 5393.7025 1-4 NB = 1815.7289 1-4 EEL = 24343.0519 VDWAALS = 52107.3520 EELEC = -484728.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 194018.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318167.7780 EKtot = 78348.2484 EPtot = -396516.0263 BOND = 1369.3947 ANGLE = 3679.0077 DIHED = 5386.3065 1-4 NB = 1780.0829 1-4 EEL = 24349.3137 VDWAALS = 52534.7094 EELEC = -485614.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 194019.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318166.1282 EKtot = 77861.6136 EPtot = -396027.7418 BOND = 1395.8091 ANGLE = 3664.8397 DIHED = 5397.5500 1-4 NB = 1778.3580 1-4 EEL = 24303.5950 VDWAALS = 51858.5858 EELEC = -484426.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 194020.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318166.0711 EKtot = 78258.5253 EPtot = -396424.5964 BOND = 1422.0488 ANGLE = 3733.2596 DIHED = 5388.7762 1-4 NB = 1763.4154 1-4 EEL = 24226.2397 VDWAALS = 52613.7912 EELEC = -485572.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 194021.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318167.3454 EKtot = 78201.2907 EPtot = -396368.6362 BOND = 1393.2529 ANGLE = 3619.8576 DIHED = 5367.5885 1-4 NB = 1817.1327 1-4 EEL = 24297.5084 VDWAALS = 52450.6948 EELEC = -485314.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 194022.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318167.6703 EKtot = 78043.8331 EPtot = -396211.5033 BOND = 1366.3453 ANGLE = 3760.6805 DIHED = 5371.2415 1-4 NB = 1782.1065 1-4 EEL = 24267.6974 VDWAALS = 52442.5281 EELEC = -485202.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 194023.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.6105 EKtot = 78158.7865 EPtot = -396325.3969 BOND = 1405.1541 ANGLE = 3664.2920 DIHED = 5405.3467 1-4 NB = 1773.5020 1-4 EEL = 24337.4645 VDWAALS = 52330.4698 EELEC = -485241.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 194024.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.2678 EKtot = 77991.1849 EPtot = -396157.4527 BOND = 1411.9247 ANGLE = 3656.1335 DIHED = 5365.5661 1-4 NB = 1782.8786 1-4 EEL = 24359.4828 VDWAALS = 52672.5552 EELEC = -485405.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 194025.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318167.6745 EKtot = 78095.6952 EPtot = -396263.3697 BOND = 1336.4181 ANGLE = 3733.6778 DIHED = 5366.3131 1-4 NB = 1809.5462 1-4 EEL = 24336.6210 VDWAALS = 52659.5859 EELEC = -485505.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 194026.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318166.8550 EKtot = 78293.4821 EPtot = -396460.3371 BOND = 1411.0182 ANGLE = 3656.0734 DIHED = 5385.4188 1-4 NB = 1804.1849 1-4 EEL = 24327.2098 VDWAALS = 52701.2928 EELEC = -485745.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 194027.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318166.7421 EKtot = 77847.5346 EPtot = -396014.2767 BOND = 1425.4815 ANGLE = 3711.0890 DIHED = 5404.7881 1-4 NB = 1770.0301 1-4 EEL = 24311.6544 VDWAALS = 52649.4282 EELEC = -485286.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 194028.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318165.3896 EKtot = 78084.1727 EPtot = -396249.5623 BOND = 1358.7889 ANGLE = 3709.6817 DIHED = 5383.9548 1-4 NB = 1794.5072 1-4 EEL = 24438.6424 VDWAALS = 52151.1049 EELEC = -485086.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 194029.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318167.1529 EKtot = 78091.0127 EPtot = -396258.1655 BOND = 1376.1328 ANGLE = 3630.3427 DIHED = 5373.1555 1-4 NB = 1797.1494 1-4 EEL = 24330.0898 VDWAALS = 52518.7189 EELEC = -485283.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 194030.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318167.1660 EKtot = 78109.7738 EPtot = -396276.9398 BOND = 1354.9897 ANGLE = 3649.0282 DIHED = 5408.8724 1-4 NB = 1792.5989 1-4 EEL = 24359.8277 VDWAALS = 52327.8957 EELEC = -485170.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 194031.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318167.5666 EKtot = 78027.4892 EPtot = -396195.0558 BOND = 1373.4035 ANGLE = 3684.1995 DIHED = 5332.9371 1-4 NB = 1785.9189 1-4 EEL = 24373.3969 VDWAALS = 52008.0230 EELEC = -484752.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 194032.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318165.9859 EKtot = 77819.2576 EPtot = -395985.2434 BOND = 1399.2167 ANGLE = 3716.0927 DIHED = 5386.7500 1-4 NB = 1796.3323 1-4 EEL = 24337.3636 VDWAALS = 52201.2275 EELEC = -484822.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 194033.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318167.5208 EKtot = 78169.1932 EPtot = -396336.7140 BOND = 1328.0292 ANGLE = 3712.7922 DIHED = 5381.7574 1-4 NB = 1760.3058 1-4 EEL = 24279.2844 VDWAALS = 52221.0494 EELEC = -485019.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 194034.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318165.9937 EKtot = 78413.6453 EPtot = -396579.6390 BOND = 1357.1276 ANGLE = 3720.2762 DIHED = 5377.6573 1-4 NB = 1797.0376 1-4 EEL = 24292.0249 VDWAALS = 52082.1715 EELEC = -485205.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 194035.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318164.2766 EKtot = 77644.1010 EPtot = -395808.3776 BOND = 1390.4726 ANGLE = 3740.0766 DIHED = 5366.9955 1-4 NB = 1806.6671 1-4 EEL = 24329.5927 VDWAALS = 51514.4447 EELEC = -483956.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 194036.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318167.0411 EKtot = 78170.1938 EPtot = -396337.2348 BOND = 1373.8150 ANGLE = 3726.4677 DIHED = 5373.4991 1-4 NB = 1793.8203 1-4 EEL = 24356.7503 VDWAALS = 52512.9233 EELEC = -485474.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 194037.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318166.9300 EKtot = 77877.5021 EPtot = -396044.4320 BOND = 1352.0444 ANGLE = 3693.5452 DIHED = 5376.1112 1-4 NB = 1790.0027 1-4 EEL = 24332.0941 VDWAALS = 52230.3462 EELEC = -484818.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 194038.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318167.1478 EKtot = 78164.9335 EPtot = -396332.0813 BOND = 1369.3548 ANGLE = 3664.9762 DIHED = 5359.5856 1-4 NB = 1826.2507 1-4 EEL = 24294.1122 VDWAALS = 52445.3447 EELEC = -485291.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 194039.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318166.7285 EKtot = 77876.4861 EPtot = -396043.2145 BOND = 1426.5465 ANGLE = 3629.8524 DIHED = 5368.9742 1-4 NB = 1794.0825 1-4 EEL = 24334.9783 VDWAALS = 52269.8286 EELEC = -484867.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 194040.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318165.8149 EKtot = 77856.0887 EPtot = -396021.9036 BOND = 1394.8284 ANGLE = 3713.2285 DIHED = 5372.5844 1-4 NB = 1807.3820 1-4 EEL = 24323.6415 VDWAALS = 52697.6148 EELEC = -485331.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 194041.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.9615 EKtot = 77994.2689 EPtot = -396161.2304 BOND = 1356.2658 ANGLE = 3705.3920 DIHED = 5392.4882 1-4 NB = 1818.3157 1-4 EEL = 24306.3362 VDWAALS = 52376.5024 EELEC = -485116.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 194042.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318167.4693 EKtot = 77949.2857 EPtot = -396116.7550 BOND = 1367.4640 ANGLE = 3665.6252 DIHED = 5341.3842 1-4 NB = 1776.7819 1-4 EEL = 24306.0511 VDWAALS = 52170.9613 EELEC = -484745.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 194043.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318167.9322 EKtot = 78569.1710 EPtot = -396737.1032 BOND = 1409.9352 ANGLE = 3663.0861 DIHED = 5357.5210 1-4 NB = 1799.5077 1-4 EEL = 24311.7629 VDWAALS = 52384.3436 EELEC = -485663.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 194044.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318166.7398 EKtot = 78043.8189 EPtot = -396210.5587 BOND = 1390.5745 ANGLE = 3693.4914 DIHED = 5395.9014 1-4 NB = 1797.4771 1-4 EEL = 24324.8686 VDWAALS = 52385.9345 EELEC = -485198.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 194045.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318167.4408 EKtot = 78208.0994 EPtot = -396375.5403 BOND = 1341.8704 ANGLE = 3708.1130 DIHED = 5422.8214 1-4 NB = 1808.1696 1-4 EEL = 24366.3589 VDWAALS = 51956.8867 EELEC = -484979.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 194046.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318166.6994 EKtot = 77907.4707 EPtot = -396074.1701 BOND = 1353.2741 ANGLE = 3687.3747 DIHED = 5409.4130 1-4 NB = 1777.4879 1-4 EEL = 24290.4182 VDWAALS = 52175.1247 EELEC = -484767.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 194047.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318168.4628 EKtot = 78115.7424 EPtot = -396284.2053 BOND = 1358.0183 ANGLE = 3657.5354 DIHED = 5386.2743 1-4 NB = 1792.9342 1-4 EEL = 24386.9753 VDWAALS = 52636.2337 EELEC = -485502.1765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 194048.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318165.2822 EKtot = 78194.7999 EPtot = -396360.0821 BOND = 1371.0376 ANGLE = 3678.2685 DIHED = 5392.5703 1-4 NB = 1788.5957 1-4 EEL = 24324.0128 VDWAALS = 52520.7794 EELEC = -485435.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 194049.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318168.9036 EKtot = 77880.2840 EPtot = -396049.1876 BOND = 1384.7388 ANGLE = 3617.1764 DIHED = 5396.9087 1-4 NB = 1843.4597 1-4 EEL = 24383.9956 VDWAALS = 51608.5821 EELEC = -484284.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9390E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 194050.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318165.9815 EKtot = 78119.5741 EPtot = -396285.5556 BOND = 1411.3350 ANGLE = 3696.5370 DIHED = 5373.0199 1-4 NB = 1771.3323 1-4 EEL = 24304.5499 VDWAALS = 52298.2498 EELEC = -485140.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 194051.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318167.1861 EKtot = 77926.7808 EPtot = -396093.9669 BOND = 1435.8847 ANGLE = 3655.6600 DIHED = 5385.5655 1-4 NB = 1791.9897 1-4 EEL = 24320.6344 VDWAALS = 52475.3557 EELEC = -485159.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 194052.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318167.5237 EKtot = 78239.7780 EPtot = -396407.3016 BOND = 1394.7052 ANGLE = 3714.2500 DIHED = 5366.5933 1-4 NB = 1806.7856 1-4 EEL = 24327.0398 VDWAALS = 52639.5905 EELEC = -485656.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 194053.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318167.1687 EKtot = 77955.3271 EPtot = -396122.4958 BOND = 1421.6548 ANGLE = 3729.8637 DIHED = 5387.7191 1-4 NB = 1788.0357 1-4 EEL = 24265.3702 VDWAALS = 52489.8695 EELEC = -485205.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 194054.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318168.0231 EKtot = 78220.3305 EPtot = -396388.3536 BOND = 1422.8539 ANGLE = 3615.1459 DIHED = 5397.8220 1-4 NB = 1768.0755 1-4 EEL = 24320.2018 VDWAALS = 52204.7374 EELEC = -485117.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 194055.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.2636 EKtot = 77963.7695 EPtot = -396129.0332 BOND = 1428.2817 ANGLE = 3637.4528 DIHED = 5397.8446 1-4 NB = 1805.9949 1-4 EEL = 24297.2069 VDWAALS = 52830.7210 EELEC = -485526.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 194056.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318166.4046 EKtot = 78347.1750 EPtot = -396513.5797 BOND = 1398.2273 ANGLE = 3750.3024 DIHED = 5370.5125 1-4 NB = 1775.6633 1-4 EEL = 24274.1627 VDWAALS = 52379.6953 EELEC = -485462.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 194057.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318166.7817 EKtot = 78220.3635 EPtot = -396387.1452 BOND = 1446.0504 ANGLE = 3688.6345 DIHED = 5342.2071 1-4 NB = 1750.6499 1-4 EEL = 24298.3189 VDWAALS = 52294.0331 EELEC = -485207.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 194058.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318166.8413 EKtot = 77849.9102 EPtot = -396016.7515 BOND = 1348.9199 ANGLE = 3785.9020 DIHED = 5423.2563 1-4 NB = 1801.6735 1-4 EEL = 24314.6681 VDWAALS = 51887.9778 EELEC = -484579.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 194059.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318165.9578 EKtot = 77868.3661 EPtot = -396034.3240 BOND = 1363.6334 ANGLE = 3744.7493 DIHED = 5379.9532 1-4 NB = 1807.9000 1-4 EEL = 24378.2234 VDWAALS = 52182.5883 EELEC = -484891.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 194060.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.0783 EKtot = 78177.2437 EPtot = -396344.3219 BOND = 1372.5047 ANGLE = 3761.6336 DIHED = 5420.4125 1-4 NB = 1772.4377 1-4 EEL = 24354.5140 VDWAALS = 52178.7001 EELEC = -485204.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 194061.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318166.9300 EKtot = 78172.1860 EPtot = -396339.1160 BOND = 1416.0396 ANGLE = 3646.2396 DIHED = 5417.6564 1-4 NB = 1813.5136 1-4 EEL = 24430.0664 VDWAALS = 52459.8201 EELEC = -485522.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 194062.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318166.0735 EKtot = 78092.2535 EPtot = -396258.3269 BOND = 1370.4825 ANGLE = 3828.0869 DIHED = 5424.2742 1-4 NB = 1792.8366 1-4 EEL = 24362.2159 VDWAALS = 52422.5657 EELEC = -485458.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 194063.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318167.8749 EKtot = 77891.4982 EPtot = -396059.3731 BOND = 1373.5487 ANGLE = 3744.9052 DIHED = 5410.4795 1-4 NB = 1795.1551 1-4 EEL = 24320.1654 VDWAALS = 52523.7494 EELEC = -485227.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 194064.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318168.4680 EKtot = 77875.4168 EPtot = -396043.8849 BOND = 1461.2638 ANGLE = 3758.5094 DIHED = 5436.4766 1-4 NB = 1778.7673 1-4 EEL = 24276.8507 VDWAALS = 52383.6557 EELEC = -485139.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 194065.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318168.1656 EKtot = 78270.6297 EPtot = -396438.7954 BOND = 1411.5519 ANGLE = 3692.3264 DIHED = 5378.2225 1-4 NB = 1771.4965 1-4 EEL = 24368.8100 VDWAALS = 52755.0079 EELEC = -485816.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 194066.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318168.0391 EKtot = 78248.1348 EPtot = -396416.1739 BOND = 1395.7527 ANGLE = 3637.1829 DIHED = 5386.6198 1-4 NB = 1779.0955 1-4 EEL = 24351.5046 VDWAALS = 52178.0290 EELEC = -485144.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 194067.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318167.9635 EKtot = 78186.9255 EPtot = -396354.8890 BOND = 1405.9856 ANGLE = 3689.1836 DIHED = 5416.7808 1-4 NB = 1794.0211 1-4 EEL = 24366.1580 VDWAALS = 52332.7376 EELEC = -485359.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 194068.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318165.1872 EKtot = 77773.7658 EPtot = -395938.9529 BOND = 1413.1662 ANGLE = 3709.1508 DIHED = 5418.9431 1-4 NB = 1787.3117 1-4 EEL = 24342.1307 VDWAALS = 52531.8589 EELEC = -485141.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 194069.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318166.1671 EKtot = 77981.4153 EPtot = -396147.5824 BOND = 1423.5864 ANGLE = 3696.1535 DIHED = 5430.2174 1-4 NB = 1781.0960 1-4 EEL = 24370.8007 VDWAALS = 52191.9064 EELEC = -485041.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 194070.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318167.4398 EKtot = 78025.6360 EPtot = -396193.0758 BOND = 1376.8474 ANGLE = 3649.0207 DIHED = 5436.8678 1-4 NB = 1749.7664 1-4 EEL = 24390.3200 VDWAALS = 52569.3260 EELEC = -485365.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 194071.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318167.2743 EKtot = 78208.3317 EPtot = -396375.6059 BOND = 1413.8075 ANGLE = 3696.3749 DIHED = 5376.1435 1-4 NB = 1798.8682 1-4 EEL = 24344.0582 VDWAALS = 52120.9127 EELEC = -485125.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 194072.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.4244 EKtot = 78036.7982 EPtot = -396203.2226 BOND = 1383.5921 ANGLE = 3699.8747 DIHED = 5363.7687 1-4 NB = 1806.5448 1-4 EEL = 24363.1116 VDWAALS = 52731.2553 EELEC = -485551.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 194073.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318166.4253 EKtot = 77864.9182 EPtot = -396031.3435 BOND = 1398.5428 ANGLE = 3762.0026 DIHED = 5413.2282 1-4 NB = 1751.7078 1-4 EEL = 24288.9121 VDWAALS = 52283.2299 EELEC = -484928.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 194074.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318168.7886 EKtot = 78131.1507 EPtot = -396299.9392 BOND = 1384.1940 ANGLE = 3707.2849 DIHED = 5396.2380 1-4 NB = 1783.2994 1-4 EEL = 24332.3165 VDWAALS = 52457.6068 EELEC = -485360.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 194075.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318167.1634 EKtot = 77899.9938 EPtot = -396067.1572 BOND = 1406.5487 ANGLE = 3685.5252 DIHED = 5410.7225 1-4 NB = 1798.3411 1-4 EEL = 24338.2057 VDWAALS = 52801.2260 EELEC = -485507.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 194076.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318165.2213 EKtot = 78122.0303 EPtot = -396287.2517 BOND = 1407.3037 ANGLE = 3737.1902 DIHED = 5410.5333 1-4 NB = 1779.0958 1-4 EEL = 24357.3421 VDWAALS = 52961.6977 EELEC = -485940.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 194077.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -318166.7326 EKtot = 77616.0652 EPtot = -395782.7977 BOND = 1366.9812 ANGLE = 3705.8359 DIHED = 5396.9465 1-4 NB = 1777.3770 1-4 EEL = 24388.4798 VDWAALS = 52268.2471 EELEC = -484686.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 194078.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318167.2660 EKtot = 77856.7326 EPtot = -396023.9986 BOND = 1375.8297 ANGLE = 3692.8865 DIHED = 5421.7069 1-4 NB = 1808.0787 1-4 EEL = 24358.3693 VDWAALS = 51985.3777 EELEC = -484666.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 194079.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318165.8993 EKtot = 78228.5603 EPtot = -396394.4597 BOND = 1413.6686 ANGLE = 3645.1235 DIHED = 5391.3600 1-4 NB = 1773.4825 1-4 EEL = 24321.0997 VDWAALS = 51830.9745 EELEC = -484770.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 194080.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318167.5178 EKtot = 78271.1496 EPtot = -396438.6674 BOND = 1387.1115 ANGLE = 3697.0934 DIHED = 5417.3804 1-4 NB = 1734.8163 1-4 EEL = 24329.0740 VDWAALS = 52312.3151 EELEC = -485316.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 194081.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318167.7767 EKtot = 78226.9368 EPtot = -396394.7134 BOND = 1380.0152 ANGLE = 3667.7751 DIHED = 5424.2156 1-4 NB = 1808.7776 1-4 EEL = 24348.5321 VDWAALS = 52501.1355 EELEC = -485525.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 194082.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318167.4424 EKtot = 78062.8909 EPtot = -396230.3332 BOND = 1425.3381 ANGLE = 3657.2462 DIHED = 5406.1529 1-4 NB = 1812.1092 1-4 EEL = 24385.0666 VDWAALS = 52023.5197 EELEC = -484939.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 194083.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.8579 EKtot = 78058.4899 EPtot = -396224.3478 BOND = 1418.7087 ANGLE = 3704.6347 DIHED = 5377.4028 1-4 NB = 1769.6424 1-4 EEL = 24387.2834 VDWAALS = 52353.6005 EELEC = -485235.6203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 194084.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318166.9878 EKtot = 78357.8546 EPtot = -396524.8424 BOND = 1360.7484 ANGLE = 3687.0224 DIHED = 5392.8747 1-4 NB = 1808.8648 1-4 EEL = 24372.4669 VDWAALS = 52032.9325 EELEC = -485179.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 194085.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318166.4869 EKtot = 78402.5024 EPtot = -396568.9893 BOND = 1425.9439 ANGLE = 3691.5005 DIHED = 5384.8111 1-4 NB = 1773.5330 1-4 EEL = 24330.1794 VDWAALS = 52281.9875 EELEC = -485456.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 194086.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318166.2397 EKtot = 78455.0554 EPtot = -396621.2952 BOND = 1389.7498 ANGLE = 3709.5942 DIHED = 5374.6192 1-4 NB = 1798.3685 1-4 EEL = 24370.5344 VDWAALS = 52408.1507 EELEC = -485672.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 194087.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.5830 EKtot = 78118.1003 EPtot = -396284.6833 BOND = 1345.9686 ANGLE = 3714.9539 DIHED = 5403.0350 1-4 NB = 1839.5954 1-4 EEL = 24369.5036 VDWAALS = 52286.8970 EELEC = -485244.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 194088.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.9554 EKtot = 78225.5315 EPtot = -396392.4870 BOND = 1375.8621 ANGLE = 3642.6931 DIHED = 5386.6715 1-4 NB = 1805.2861 1-4 EEL = 24403.8297 VDWAALS = 52234.0846 EELEC = -485240.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 194089.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318166.5248 EKtot = 78155.3578 EPtot = -396321.8826 BOND = 1406.9513 ANGLE = 3621.8030 DIHED = 5421.9489 1-4 NB = 1813.7311 1-4 EEL = 24356.8182 VDWAALS = 52497.2820 EELEC = -485440.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 194090.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318168.3461 EKtot = 77816.0027 EPtot = -395984.3488 BOND = 1411.0706 ANGLE = 3712.4915 DIHED = 5438.6056 1-4 NB = 1787.2914 1-4 EEL = 24366.9309 VDWAALS = 52201.8878 EELEC = -484902.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 194091.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.5919 EKtot = 77955.6814 EPtot = -396122.2733 BOND = 1384.4956 ANGLE = 3723.4957 DIHED = 5356.2953 1-4 NB = 1792.2388 1-4 EEL = 24380.5717 VDWAALS = 51932.2675 EELEC = -484691.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 194092.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318166.1802 EKtot = 77756.7618 EPtot = -395922.9420 BOND = 1442.2442 ANGLE = 3702.5250 DIHED = 5393.9626 1-4 NB = 1801.8475 1-4 EEL = 24365.6481 VDWAALS = 52496.3628 EELEC = -485125.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 194093.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318166.5287 EKtot = 78362.5892 EPtot = -396529.1179 BOND = 1380.7439 ANGLE = 3717.0543 DIHED = 5432.4569 1-4 NB = 1760.0570 1-4 EEL = 24357.1821 VDWAALS = 52462.9355 EELEC = -485639.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 194094.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.8994 EKtot = 78158.1440 EPtot = -396325.0434 BOND = 1394.7407 ANGLE = 3757.2999 DIHED = 5398.0580 1-4 NB = 1765.9037 1-4 EEL = 24321.3510 VDWAALS = 52983.6925 EELEC = -485946.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 194095.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318166.5331 EKtot = 77920.9774 EPtot = -396087.5105 BOND = 1406.0664 ANGLE = 3715.0493 DIHED = 5382.6942 1-4 NB = 1781.1838 1-4 EEL = 24245.1186 VDWAALS = 52159.2494 EELEC = -484776.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 194096.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318168.6301 EKtot = 78118.3479 EPtot = -396286.9779 BOND = 1361.7639 ANGLE = 3679.2118 DIHED = 5403.0659 1-4 NB = 1799.2798 1-4 EEL = 24345.8229 VDWAALS = 52235.6703 EELEC = -485111.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 194097.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318166.8000 EKtot = 77781.7469 EPtot = -395948.5469 BOND = 1383.8796 ANGLE = 3690.1717 DIHED = 5396.8069 1-4 NB = 1779.5290 1-4 EEL = 24306.3312 VDWAALS = 51838.2478 EELEC = -484343.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 194098.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318167.2443 EKtot = 78193.0490 EPtot = -396360.2933 BOND = 1426.5970 ANGLE = 3713.6897 DIHED = 5330.0257 1-4 NB = 1772.5954 1-4 EEL = 24327.8113 VDWAALS = 52787.8518 EELEC = -485718.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 194099.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318167.1897 EKtot = 77789.3523 EPtot = -395956.5420 BOND = 1401.2089 ANGLE = 3712.3687 DIHED = 5331.9369 1-4 NB = 1783.9835 1-4 EEL = 24395.5612 VDWAALS = 52347.4749 EELEC = -484929.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 194100.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318165.8780 EKtot = 78125.9925 EPtot = -396291.8706 BOND = 1397.3657 ANGLE = 3675.4765 DIHED = 5397.4651 1-4 NB = 1791.3057 1-4 EEL = 24317.3025 VDWAALS = 52604.1641 EELEC = -485474.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 194101.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.9822 EKtot = 78071.3845 EPtot = -396238.3667 BOND = 1377.8230 ANGLE = 3692.6093 DIHED = 5388.4145 1-4 NB = 1794.7382 1-4 EEL = 24331.2436 VDWAALS = 52543.4913 EELEC = -485366.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 194102.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318167.0549 EKtot = 78150.3125 EPtot = -396317.3674 BOND = 1409.3071 ANGLE = 3746.3646 DIHED = 5387.8611 1-4 NB = 1785.3016 1-4 EEL = 24415.2081 VDWAALS = 51900.6896 EELEC = -484962.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 194103.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318166.5716 EKtot = 77864.4918 EPtot = -396031.0634 BOND = 1358.0881 ANGLE = 3727.9964 DIHED = 5428.6346 1-4 NB = 1808.0807 1-4 EEL = 24336.9529 VDWAALS = 51971.9419 EELEC = -484662.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 194104.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318166.1659 EKtot = 78085.6799 EPtot = -396251.8458 BOND = 1416.3676 ANGLE = 3622.2148 DIHED = 5355.0236 1-4 NB = 1801.5345 1-4 EEL = 24411.9254 VDWAALS = 52275.0643 EELEC = -485133.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 194105.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318165.3117 EKtot = 78156.2679 EPtot = -396321.5796 BOND = 1387.2303 ANGLE = 3664.7941 DIHED = 5425.2188 1-4 NB = 1783.3334 1-4 EEL = 24368.5739 VDWAALS = 52221.6722 EELEC = -485172.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 194106.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318166.7347 EKtot = 78241.4785 EPtot = -396408.2131 BOND = 1371.3754 ANGLE = 3737.6092 DIHED = 5387.7742 1-4 NB = 1779.3386 1-4 EEL = 24305.1218 VDWAALS = 51955.8303 EELEC = -484945.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 194107.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318165.3563 EKtot = 77848.4149 EPtot = -396013.7711 BOND = 1456.9751 ANGLE = 3725.7807 DIHED = 5362.8781 1-4 NB = 1766.0530 1-4 EEL = 24289.9767 VDWAALS = 52120.5546 EELEC = -484735.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 194108.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318167.0409 EKtot = 77937.5023 EPtot = -396104.5432 BOND = 1421.9222 ANGLE = 3644.4596 DIHED = 5363.7513 1-4 NB = 1818.6606 1-4 EEL = 24347.1715 VDWAALS = 52406.2002 EELEC = -485106.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 194109.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318167.1628 EKtot = 78023.9501 EPtot = -396191.1129 BOND = 1432.3020 ANGLE = 3680.5772 DIHED = 5365.6074 1-4 NB = 1816.4822 1-4 EEL = 24333.4044 VDWAALS = 52157.8789 EELEC = -484977.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2931E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 194110.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318168.7517 EKtot = 78070.6327 EPtot = -396239.3844 BOND = 1400.5518 ANGLE = 3650.4849 DIHED = 5407.5429 1-4 NB = 1797.9410 1-4 EEL = 24358.3303 VDWAALS = 52350.2681 EELEC = -485204.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3511E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 194111.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.5856 EKtot = 78058.3075 EPtot = -396224.8931 BOND = 1415.0829 ANGLE = 3663.1819 DIHED = 5360.5687 1-4 NB = 1801.5959 1-4 EEL = 24408.4972 VDWAALS = 52619.1272 EELEC = -485492.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 194112.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318166.4765 EKtot = 77939.8864 EPtot = -396106.3629 BOND = 1393.3179 ANGLE = 3692.4393 DIHED = 5373.5155 1-4 NB = 1800.6239 1-4 EEL = 24295.4234 VDWAALS = 52260.2628 EELEC = -484921.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 194113.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318166.7299 EKtot = 78133.2771 EPtot = -396300.0070 BOND = 1408.3432 ANGLE = 3712.7266 DIHED = 5417.2461 1-4 NB = 1779.6119 1-4 EEL = 24316.3629 VDWAALS = 52492.9894 EELEC = -485427.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 194114.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318166.7644 EKtot = 78211.6320 EPtot = -396378.3964 BOND = 1332.4772 ANGLE = 3721.3064 DIHED = 5398.6312 1-4 NB = 1794.6924 1-4 EEL = 24410.2428 VDWAALS = 52199.2178 EELEC = -485234.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 194115.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318165.5008 EKtot = 78097.6135 EPtot = -396263.1142 BOND = 1404.3856 ANGLE = 3697.2781 DIHED = 5349.5651 1-4 NB = 1773.5988 1-4 EEL = 24333.2566 VDWAALS = 52328.2575 EELEC = -485149.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 194116.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318166.5494 EKtot = 77901.2938 EPtot = -396067.8433 BOND = 1397.8600 ANGLE = 3728.2619 DIHED = 5385.8303 1-4 NB = 1783.9610 1-4 EEL = 24326.5091 VDWAALS = 52708.4052 EELEC = -485398.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 194117.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.8599 EKtot = 78051.5856 EPtot = -396218.4455 BOND = 1370.1908 ANGLE = 3710.3182 DIHED = 5390.5177 1-4 NB = 1800.1003 1-4 EEL = 24360.4915 VDWAALS = 52729.5136 EELEC = -485579.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 194118.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318167.2680 EKtot = 77976.0012 EPtot = -396143.2691 BOND = 1418.9979 ANGLE = 3742.5537 DIHED = 5378.5607 1-4 NB = 1775.4487 1-4 EEL = 24379.8972 VDWAALS = 52168.2397 EELEC = -485006.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 194119.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318166.2116 EKtot = 78305.7698 EPtot = -396471.9815 BOND = 1335.2061 ANGLE = 3730.9888 DIHED = 5393.3083 1-4 NB = 1819.5485 1-4 EEL = 24312.9217 VDWAALS = 52721.1635 EELEC = -485785.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 194120.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318166.1227 EKtot = 78187.8434 EPtot = -396353.9662 BOND = 1387.0599 ANGLE = 3708.4345 DIHED = 5357.9892 1-4 NB = 1795.8478 1-4 EEL = 24391.8843 VDWAALS = 52781.2214 EELEC = -485776.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 194121.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318165.2927 EKtot = 78163.8934 EPtot = -396329.1861 BOND = 1425.9389 ANGLE = 3702.7338 DIHED = 5387.5292 1-4 NB = 1790.3552 1-4 EEL = 24328.0700 VDWAALS = 52086.8067 EELEC = -485050.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 194122.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318168.0968 EKtot = 78179.6502 EPtot = -396347.7470 BOND = 1390.7320 ANGLE = 3703.9329 DIHED = 5391.2254 1-4 NB = 1776.7029 1-4 EEL = 24382.1875 VDWAALS = 52155.9549 EELEC = -485148.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 194123.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318167.0357 EKtot = 78074.5675 EPtot = -396241.6031 BOND = 1425.5949 ANGLE = 3708.9949 DIHED = 5410.2923 1-4 NB = 1787.0354 1-4 EEL = 24337.8598 VDWAALS = 52259.2822 EELEC = -485170.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 194124.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318167.0290 EKtot = 78195.0217 EPtot = -396362.0507 BOND = 1415.9521 ANGLE = 3705.7528 DIHED = 5368.3450 1-4 NB = 1781.0367 1-4 EEL = 24351.4687 VDWAALS = 52644.6732 EELEC = -485629.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 194125.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318167.2058 EKtot = 78088.7730 EPtot = -396255.9788 BOND = 1414.4325 ANGLE = 3768.5026 DIHED = 5371.7145 1-4 NB = 1806.5497 1-4 EEL = 24365.9951 VDWAALS = 52484.2098 EELEC = -485467.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 194126.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318166.7058 EKtot = 77722.0234 EPtot = -395888.7292 BOND = 1370.8721 ANGLE = 3795.5233 DIHED = 5369.4012 1-4 NB = 1803.0278 1-4 EEL = 24367.9074 VDWAALS = 52388.8438 EELEC = -484984.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 194127.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318167.2990 EKtot = 78187.3024 EPtot = -396354.6014 BOND = 1395.9549 ANGLE = 3784.3620 DIHED = 5402.5614 1-4 NB = 1758.9494 1-4 EEL = 24341.8350 VDWAALS = 52738.8019 EELEC = -485777.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5631E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 194128.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.3419 EKtot = 78027.0668 EPtot = -396193.4087 BOND = 1419.2683 ANGLE = 3748.6573 DIHED = 5378.4389 1-4 NB = 1816.7031 1-4 EEL = 24312.2135 VDWAALS = 52507.7966 EELEC = -485376.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 194129.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.2035 EKtot = 78227.0764 EPtot = -396393.2799 BOND = 1400.4579 ANGLE = 3775.6314 DIHED = 5378.4569 1-4 NB = 1797.4782 1-4 EEL = 24346.6220 VDWAALS = 52614.8214 EELEC = -485706.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 194130.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318166.5917 EKtot = 78239.4853 EPtot = -396406.0770 BOND = 1434.0086 ANGLE = 3736.1702 DIHED = 5419.5177 1-4 NB = 1790.2407 1-4 EEL = 24368.3536 VDWAALS = 52450.3806 EELEC = -485604.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 194131.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318167.8334 EKtot = 78393.7922 EPtot = -396561.6256 BOND = 1412.5582 ANGLE = 3751.3619 DIHED = 5403.3408 1-4 NB = 1761.5521 1-4 EEL = 24300.7729 VDWAALS = 52444.4664 EELEC = -485635.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 194132.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318167.3557 EKtot = 77972.8303 EPtot = -396140.1861 BOND = 1380.3737 ANGLE = 3716.9443 DIHED = 5446.7297 1-4 NB = 1780.2304 1-4 EEL = 24364.7620 VDWAALS = 52540.3895 EELEC = -485369.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 194133.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318167.0973 EKtot = 78214.9304 EPtot = -396382.0276 BOND = 1367.6886 ANGLE = 3752.4876 DIHED = 5376.5156 1-4 NB = 1809.8373 1-4 EEL = 24345.7658 VDWAALS = 52383.5899 EELEC = -485417.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 194134.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318165.4477 EKtot = 77972.0993 EPtot = -396137.5470 BOND = 1403.4361 ANGLE = 3760.4238 DIHED = 5368.9337 1-4 NB = 1791.5620 1-4 EEL = 24366.0721 VDWAALS = 52654.8229 EELEC = -485482.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 194135.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318167.3070 EKtot = 77906.7503 EPtot = -396074.0574 BOND = 1435.4520 ANGLE = 3684.9631 DIHED = 5393.8026 1-4 NB = 1782.7329 1-4 EEL = 24280.1067 VDWAALS = 52367.0353 EELEC = -485018.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 194136.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318168.2447 EKtot = 78538.0964 EPtot = -396706.3411 BOND = 1383.3511 ANGLE = 3699.9207 DIHED = 5419.4241 1-4 NB = 1770.1871 1-4 EEL = 24362.7363 VDWAALS = 52581.1388 EELEC = -485923.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 194137.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.9256 EKtot = 77961.3526 EPtot = -396128.2782 BOND = 1393.1142 ANGLE = 3707.8099 DIHED = 5437.8978 1-4 NB = 1781.6415 1-4 EEL = 24369.0197 VDWAALS = 52284.0792 EELEC = -485101.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 194138.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318166.5837 EKtot = 78361.2020 EPtot = -396527.7857 BOND = 1408.2676 ANGLE = 3792.9034 DIHED = 5385.3264 1-4 NB = 1777.9427 1-4 EEL = 24314.9041 VDWAALS = 52609.2508 EELEC = -485816.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 194139.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318168.1880 EKtot = 78216.6104 EPtot = -396384.7984 BOND = 1390.3017 ANGLE = 3711.8946 DIHED = 5413.2295 1-4 NB = 1765.5388 1-4 EEL = 24330.5012 VDWAALS = 53035.8050 EELEC = -486032.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 194140.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318167.2396 EKtot = 78210.1058 EPtot = -396377.3454 BOND = 1413.7977 ANGLE = 3748.9613 DIHED = 5360.7559 1-4 NB = 1766.0759 1-4 EEL = 24365.8854 VDWAALS = 52504.8943 EELEC = -485537.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 194141.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318164.6003 EKtot = 77811.3364 EPtot = -395975.9367 BOND = 1389.1823 ANGLE = 3816.3666 DIHED = 5416.7624 1-4 NB = 1770.3223 1-4 EEL = 24317.9717 VDWAALS = 52758.5102 EELEC = -485445.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 194142.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318167.2301 EKtot = 78058.6368 EPtot = -396225.8669 BOND = 1400.7117 ANGLE = 3762.2567 DIHED = 5382.3438 1-4 NB = 1783.7380 1-4 EEL = 24285.1010 VDWAALS = 52868.6005 EELEC = -485708.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 194143.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318167.2807 EKtot = 77958.4229 EPtot = -396125.7036 BOND = 1450.5389 ANGLE = 3765.0430 DIHED = 5377.1436 1-4 NB = 1755.9051 1-4 EEL = 24327.4240 VDWAALS = 52762.0332 EELEC = -485563.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 194144.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318167.0650 EKtot = 78056.1727 EPtot = -396223.2378 BOND = 1407.0650 ANGLE = 3787.5631 DIHED = 5382.2102 1-4 NB = 1783.2023 1-4 EEL = 24348.0073 VDWAALS = 52348.5212 EELEC = -485279.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 194145.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.0514 EKtot = 78136.5447 EPtot = -396302.5961 BOND = 1439.4930 ANGLE = 3809.8693 DIHED = 5335.1733 1-4 NB = 1783.3862 1-4 EEL = 24338.8554 VDWAALS = 52778.9519 EELEC = -485788.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 194146.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318168.4867 EKtot = 78313.8949 EPtot = -396482.3816 BOND = 1420.1798 ANGLE = 3775.4473 DIHED = 5378.6172 1-4 NB = 1789.2399 1-4 EEL = 24335.4455 VDWAALS = 52474.8115 EELEC = -485656.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 194147.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318166.8931 EKtot = 78339.4488 EPtot = -396506.3419 BOND = 1433.5290 ANGLE = 3743.6314 DIHED = 5374.7373 1-4 NB = 1777.8572 1-4 EEL = 24347.6132 VDWAALS = 52609.5086 EELEC = -485793.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 194148.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318167.2301 EKtot = 78106.4720 EPtot = -396273.7021 BOND = 1427.0748 ANGLE = 3780.1429 DIHED = 5377.9434 1-4 NB = 1794.6471 1-4 EEL = 24380.5510 VDWAALS = 52302.9099 EELEC = -485336.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 194149.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318167.4788 EKtot = 78250.2592 EPtot = -396417.7379 BOND = 1435.8946 ANGLE = 3689.9260 DIHED = 5355.8593 1-4 NB = 1810.3151 1-4 EEL = 24403.2322 VDWAALS = 52286.6758 EELEC = -485399.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 194150.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318168.2737 EKtot = 78179.8010 EPtot = -396348.0747 BOND = 1390.9164 ANGLE = 3719.4126 DIHED = 5341.7862 1-4 NB = 1787.9965 1-4 EEL = 24366.4425 VDWAALS = 52426.0227 EELEC = -485380.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 194151.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.6751 EKtot = 78071.0498 EPtot = -396237.7249 BOND = 1416.4598 ANGLE = 3742.7803 DIHED = 5381.5854 1-4 NB = 1786.2869 1-4 EEL = 24366.0502 VDWAALS = 52012.1021 EELEC = -484942.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 194152.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318167.6945 EKtot = 78239.4307 EPtot = -396407.1253 BOND = 1444.7135 ANGLE = 3752.2009 DIHED = 5399.7774 1-4 NB = 1799.8601 1-4 EEL = 24360.1664 VDWAALS = 52827.3387 EELEC = -485991.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 194153.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318166.9692 EKtot = 78264.8290 EPtot = -396431.7982 BOND = 1466.0580 ANGLE = 3707.4399 DIHED = 5377.3713 1-4 NB = 1768.6002 1-4 EEL = 24364.3451 VDWAALS = 52433.2326 EELEC = -485548.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 194154.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.8464 EKtot = 78096.6796 EPtot = -396263.5260 BOND = 1411.5962 ANGLE = 3634.7604 DIHED = 5387.6281 1-4 NB = 1766.2963 1-4 EEL = 24356.3665 VDWAALS = 52502.6084 EELEC = -485322.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 194155.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318168.2904 EKtot = 78370.7971 EPtot = -396539.0876 BOND = 1443.7765 ANGLE = 3690.5085 DIHED = 5423.9980 1-4 NB = 1805.4483 1-4 EEL = 24350.8780 VDWAALS = 53132.9906 EELEC = -486386.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 194156.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318167.3568 EKtot = 77838.3033 EPtot = -396005.6601 BOND = 1405.6417 ANGLE = 3785.8306 DIHED = 5413.4324 1-4 NB = 1800.0470 1-4 EEL = 24318.9536 VDWAALS = 52362.7493 EELEC = -485092.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 194157.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318167.7473 EKtot = 78371.4488 EPtot = -396539.1961 BOND = 1418.8691 ANGLE = 3760.5391 DIHED = 5398.0807 1-4 NB = 1797.1428 1-4 EEL = 24360.5128 VDWAALS = 52128.5568 EELEC = -485402.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3559E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 194158.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318167.9855 EKtot = 78119.1517 EPtot = -396287.1371 BOND = 1399.5533 ANGLE = 3743.5670 DIHED = 5403.1783 1-4 NB = 1767.0281 1-4 EEL = 24336.8036 VDWAALS = 52741.7791 EELEC = -485679.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 194159.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318168.2560 EKtot = 77995.8202 EPtot = -396164.0763 BOND = 1439.0684 ANGLE = 3767.5828 DIHED = 5395.3029 1-4 NB = 1775.9780 1-4 EEL = 24316.6710 VDWAALS = 52378.0510 EELEC = -485236.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 194160.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318168.4333 EKtot = 78236.0336 EPtot = -396404.4669 BOND = 1430.4467 ANGLE = 3663.7899 DIHED = 5383.4135 1-4 NB = 1788.8676 1-4 EEL = 24339.4188 VDWAALS = 52266.0917 EELEC = -485276.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 194161.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318167.2084 EKtot = 78039.7696 EPtot = -396206.9780 BOND = 1411.5953 ANGLE = 3772.6075 DIHED = 5411.1886 1-4 NB = 1790.6000 1-4 EEL = 24414.3167 VDWAALS = 52568.6427 EELEC = -485575.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 194162.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.6680 EKtot = 78083.2929 EPtot = -396249.9609 BOND = 1405.5231 ANGLE = 3752.0691 DIHED = 5367.1485 1-4 NB = 1754.8148 1-4 EEL = 24390.2288 VDWAALS = 52386.3062 EELEC = -485306.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 194163.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318167.3600 EKtot = 78159.3799 EPtot = -396326.7399 BOND = 1376.4863 ANGLE = 3726.2794 DIHED = 5395.6161 1-4 NB = 1761.8292 1-4 EEL = 24385.9587 VDWAALS = 52178.3265 EELEC = -485151.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 194164.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318166.9881 EKtot = 78230.4955 EPtot = -396397.4836 BOND = 1401.1129 ANGLE = 3742.0488 DIHED = 5394.4748 1-4 NB = 1772.8260 1-4 EEL = 24344.1916 VDWAALS = 52455.5555 EELEC = -485507.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 194165.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318167.5167 EKtot = 78352.2672 EPtot = -396519.7839 BOND = 1355.0130 ANGLE = 3730.8308 DIHED = 5389.8436 1-4 NB = 1782.1269 1-4 EEL = 24314.9586 VDWAALS = 52623.1047 EELEC = -485715.6616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 194166.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318168.1264 EKtot = 78325.3246 EPtot = -396493.4510 BOND = 1406.8611 ANGLE = 3653.1171 DIHED = 5356.2189 1-4 NB = 1781.6467 1-4 EEL = 24350.2542 VDWAALS = 52491.2560 EELEC = -485532.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 194167.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318168.6063 EKtot = 78432.0650 EPtot = -396600.6714 BOND = 1371.3684 ANGLE = 3733.2297 DIHED = 5412.5631 1-4 NB = 1781.6217 1-4 EEL = 24324.5722 VDWAALS = 52959.4499 EELEC = -486183.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 194168.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.7451 EKtot = 78176.3499 EPtot = -396344.0950 BOND = 1359.8604 ANGLE = 3742.0199 DIHED = 5404.0697 1-4 NB = 1793.8965 1-4 EEL = 24377.9366 VDWAALS = 52407.9460 EELEC = -485429.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 194169.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318166.8602 EKtot = 77919.1956 EPtot = -396086.0558 BOND = 1428.0461 ANGLE = 3742.9587 DIHED = 5350.0086 1-4 NB = 1754.5856 1-4 EEL = 24293.5024 VDWAALS = 52206.4202 EELEC = -484861.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 194170.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318168.6554 EKtot = 78224.9166 EPtot = -396393.5720 BOND = 1380.4327 ANGLE = 3683.4013 DIHED = 5374.2746 1-4 NB = 1763.1528 1-4 EEL = 24338.2490 VDWAALS = 52511.1148 EELEC = -485444.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 194171.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318167.7699 EKtot = 78434.7644 EPtot = -396602.5343 BOND = 1445.7066 ANGLE = 3621.4145 DIHED = 5402.2232 1-4 NB = 1782.9254 1-4 EEL = 24336.2710 VDWAALS = 52810.3776 EELEC = -486001.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 194172.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318167.1505 EKtot = 78300.0494 EPtot = -396467.1999 BOND = 1369.5837 ANGLE = 3739.7760 DIHED = 5426.5615 1-4 NB = 1779.3614 1-4 EEL = 24381.2714 VDWAALS = 52654.1328 EELEC = -485817.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 194173.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318168.3145 EKtot = 78447.2518 EPtot = -396615.5663 BOND = 1368.7255 ANGLE = 3652.0993 DIHED = 5399.7743 1-4 NB = 1794.9883 1-4 EEL = 24325.0954 VDWAALS = 52208.3317 EELEC = -485364.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 194174.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318166.7124 EKtot = 78299.9579 EPtot = -396466.6703 BOND = 1389.6065 ANGLE = 3726.0643 DIHED = 5334.1437 1-4 NB = 1777.1310 1-4 EEL = 24336.0207 VDWAALS = 51858.3497 EELEC = -484887.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 194175.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318168.6492 EKtot = 78363.8360 EPtot = -396532.4851 BOND = 1352.9906 ANGLE = 3684.3777 DIHED = 5332.2643 1-4 NB = 1792.6819 1-4 EEL = 24328.5897 VDWAALS = 52312.6198 EELEC = -485336.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 194176.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318167.2147 EKtot = 77969.1291 EPtot = -396136.3437 BOND = 1398.0256 ANGLE = 3668.1655 DIHED = 5356.6282 1-4 NB = 1754.4879 1-4 EEL = 24412.9911 VDWAALS = 52525.7471 EELEC = -485252.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 194177.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318167.5847 EKtot = 78086.8287 EPtot = -396254.4134 BOND = 1393.3122 ANGLE = 3699.9688 DIHED = 5367.4121 1-4 NB = 1793.7943 1-4 EEL = 24324.5479 VDWAALS = 52255.3711 EELEC = -485088.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 194178.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318166.1083 EKtot = 78121.6353 EPtot = -396287.7437 BOND = 1387.3343 ANGLE = 3823.5665 DIHED = 5355.4446 1-4 NB = 1769.2001 1-4 EEL = 24231.2392 VDWAALS = 51922.4692 EELEC = -484776.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 194179.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318167.0362 EKtot = 78167.9034 EPtot = -396334.9396 BOND = 1365.9484 ANGLE = 3620.8674 DIHED = 5347.0640 1-4 NB = 1792.4361 1-4 EEL = 24380.1956 VDWAALS = 52817.7475 EELEC = -485659.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 194180.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318165.0991 EKtot = 78165.1621 EPtot = -396330.2612 BOND = 1364.0093 ANGLE = 3709.5031 DIHED = 5355.4889 1-4 NB = 1770.0093 1-4 EEL = 24347.4582 VDWAALS = 53050.0883 EELEC = -485926.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 194181.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.3533 EKtot = 77992.5151 EPtot = -396158.8684 BOND = 1377.6779 ANGLE = 3648.9229 DIHED = 5341.0507 1-4 NB = 1820.4619 1-4 EEL = 24406.4098 VDWAALS = 51959.2705 EELEC = -484712.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 194182.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318166.6848 EKtot = 77904.7489 EPtot = -396071.4337 BOND = 1411.8415 ANGLE = 3703.2436 DIHED = 5404.6906 1-4 NB = 1763.7395 1-4 EEL = 24318.3456 VDWAALS = 52459.0105 EELEC = -485132.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 194183.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.1907 EKtot = 78019.7231 EPtot = -396185.9138 BOND = 1400.8984 ANGLE = 3820.7377 DIHED = 5371.2471 1-4 NB = 1798.5468 1-4 EEL = 24366.2902 VDWAALS = 52518.0757 EELEC = -485461.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 194184.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318166.0726 EKtot = 78035.4471 EPtot = -396201.5197 BOND = 1392.3660 ANGLE = 3690.6132 DIHED = 5400.5991 1-4 NB = 1786.8511 1-4 EEL = 24371.6152 VDWAALS = 52323.2574 EELEC = -485166.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 194185.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318167.4700 EKtot = 78270.7266 EPtot = -396438.1965 BOND = 1390.1673 ANGLE = 3799.6066 DIHED = 5367.4022 1-4 NB = 1801.6019 1-4 EEL = 24394.7258 VDWAALS = 53118.2964 EELEC = -486309.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 194186.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.3400 EKtot = 78176.8758 EPtot = -396344.2158 BOND = 1426.4789 ANGLE = 3752.9612 DIHED = 5343.0904 1-4 NB = 1788.8140 1-4 EEL = 24340.7951 VDWAALS = 52676.7920 EELEC = -485673.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 194187.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318166.7601 EKtot = 78318.2416 EPtot = -396485.0017 BOND = 1383.1773 ANGLE = 3743.1683 DIHED = 5319.5562 1-4 NB = 1816.7639 1-4 EEL = 24362.0534 VDWAALS = 52207.0139 EELEC = -485316.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 194188.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318167.3200 EKtot = 78104.2838 EPtot = -396271.6038 BOND = 1345.3569 ANGLE = 3749.9123 DIHED = 5381.8046 1-4 NB = 1804.8604 1-4 EEL = 24366.3270 VDWAALS = 52275.1977 EELEC = -485195.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 194189.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318169.1604 EKtot = 78185.9712 EPtot = -396355.1316 BOND = 1343.4373 ANGLE = 3694.1233 DIHED = 5426.7621 1-4 NB = 1822.6837 1-4 EEL = 24349.3198 VDWAALS = 52578.8889 EELEC = -485570.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 194190.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318167.6405 EKtot = 78325.0226 EPtot = -396492.6631 BOND = 1414.1968 ANGLE = 3717.7331 DIHED = 5403.0726 1-4 NB = 1777.9544 1-4 EEL = 24386.9673 VDWAALS = 52483.5960 EELEC = -485676.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 194191.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318168.0654 EKtot = 78410.1674 EPtot = -396578.2328 BOND = 1414.9136 ANGLE = 3727.7857 DIHED = 5375.3709 1-4 NB = 1786.6710 1-4 EEL = 24307.1540 VDWAALS = 52641.6021 EELEC = -485831.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 194192.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318168.4060 EKtot = 78335.9228 EPtot = -396504.3288 BOND = 1472.0335 ANGLE = 3754.5900 DIHED = 5373.5435 1-4 NB = 1771.9187 1-4 EEL = 24333.7112 VDWAALS = 51701.1461 EELEC = -484911.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 194193.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318165.9504 EKtot = 78054.4209 EPtot = -396220.3712 BOND = 1408.8765 ANGLE = 3846.9682 DIHED = 5389.3644 1-4 NB = 1765.3181 1-4 EEL = 24316.5775 VDWAALS = 52226.9980 EELEC = -485174.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 194194.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318166.3843 EKtot = 77937.7362 EPtot = -396104.1205 BOND = 1436.1464 ANGLE = 3814.4554 DIHED = 5359.7400 1-4 NB = 1773.5290 1-4 EEL = 24336.0204 VDWAALS = 52537.5196 EELEC = -485361.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 194195.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.7907 EKtot = 78016.4761 EPtot = -396183.2668 BOND = 1437.9840 ANGLE = 3770.2344 DIHED = 5381.7540 1-4 NB = 1808.9834 1-4 EEL = 24409.1115 VDWAALS = 52954.4548 EELEC = -485945.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 194196.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318169.2421 EKtot = 78374.2197 EPtot = -396543.4618 BOND = 1382.1090 ANGLE = 3740.5427 DIHED = 5376.1947 1-4 NB = 1787.3381 1-4 EEL = 24397.1754 VDWAALS = 52501.0694 EELEC = -485727.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 194197.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318168.3176 EKtot = 78239.6666 EPtot = -396407.9843 BOND = 1366.9462 ANGLE = 3776.0323 DIHED = 5425.6938 1-4 NB = 1766.2477 1-4 EEL = 24342.5462 VDWAALS = 52356.2785 EELEC = -485441.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 194198.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318168.1229 EKtot = 78138.2085 EPtot = -396306.3315 BOND = 1461.7512 ANGLE = 3714.8170 DIHED = 5344.3304 1-4 NB = 1773.5389 1-4 EEL = 24355.2378 VDWAALS = 52271.4578 EELEC = -485227.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 194199.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318167.4080 EKtot = 78202.0118 EPtot = -396369.4198 BOND = 1381.8880 ANGLE = 3762.4939 DIHED = 5358.3829 1-4 NB = 1765.4750 1-4 EEL = 24288.5252 VDWAALS = 52085.4779 EELEC = -485011.6627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 194200.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318167.7131 EKtot = 78365.3664 EPtot = -396533.0796 BOND = 1359.6835 ANGLE = 3812.2534 DIHED = 5399.6478 1-4 NB = 1787.3364 1-4 EEL = 24351.7676 VDWAALS = 52640.4471 EELEC = -485884.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 194201.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318167.7166 EKtot = 78301.8121 EPtot = -396469.5287 BOND = 1429.0447 ANGLE = 3741.4745 DIHED = 5346.8056 1-4 NB = 1786.7812 1-4 EEL = 24364.9002 VDWAALS = 52689.4735 EELEC = -485828.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 194202.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318167.2013 EKtot = 77777.9954 EPtot = -395945.1967 BOND = 1429.2911 ANGLE = 3759.3773 DIHED = 5406.3037 1-4 NB = 1762.2965 1-4 EEL = 24385.0033 VDWAALS = 52189.6092 EELEC = -484877.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 194203.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318167.9150 EKtot = 78319.4661 EPtot = -396487.3811 BOND = 1408.6119 ANGLE = 3767.3804 DIHED = 5376.1540 1-4 NB = 1787.8611 1-4 EEL = 24338.9495 VDWAALS = 52858.1262 EELEC = -486024.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 194204.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318167.8163 EKtot = 78314.7417 EPtot = -396482.5580 BOND = 1417.7039 ANGLE = 3767.0748 DIHED = 5409.6444 1-4 NB = 1783.4245 1-4 EEL = 24381.8363 VDWAALS = 52314.4047 EELEC = -485556.6466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 194205.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318166.1567 EKtot = 77760.3292 EPtot = -395926.4859 BOND = 1392.0144 ANGLE = 3806.0853 DIHED = 5387.0390 1-4 NB = 1782.6296 1-4 EEL = 24336.2527 VDWAALS = 52096.1045 EELEC = -484726.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 194206.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318167.9000 EKtot = 78496.5104 EPtot = -396664.4104 BOND = 1391.9973 ANGLE = 3680.9502 DIHED = 5352.1461 1-4 NB = 1843.8367 1-4 EEL = 24474.3738 VDWAALS = 52444.1511 EELEC = -485851.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 194207.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318167.3048 EKtot = 78289.0351 EPtot = -396456.3399 BOND = 1431.9276 ANGLE = 3705.4637 DIHED = 5340.1797 1-4 NB = 1760.9650 1-4 EEL = 24338.8048 VDWAALS = 52287.9040 EELEC = -485321.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 194208.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318167.4022 EKtot = 78209.2119 EPtot = -396376.6141 BOND = 1433.3455 ANGLE = 3686.3330 DIHED = 5424.5844 1-4 NB = 1758.3075 1-4 EEL = 24339.7813 VDWAALS = 52695.7275 EELEC = -485714.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 194209.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318167.6334 EKtot = 77876.1389 EPtot = -396043.7722 BOND = 1438.1806 ANGLE = 3740.5650 DIHED = 5386.6530 1-4 NB = 1774.6695 1-4 EEL = 24357.3447 VDWAALS = 52346.2481 EELEC = -485087.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 194210.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318167.1836 EKtot = 78322.2992 EPtot = -396489.4828 BOND = 1384.3059 ANGLE = 3746.4428 DIHED = 5378.6930 1-4 NB = 1801.8496 1-4 EEL = 24349.5867 VDWAALS = 52000.3321 EELEC = -485150.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 194211.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318165.8394 EKtot = 78080.5582 EPtot = -396246.3975 BOND = 1443.6221 ANGLE = 3702.1798 DIHED = 5370.0083 1-4 NB = 1783.6944 1-4 EEL = 24392.8225 VDWAALS = 52868.4296 EELEC = -485807.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 194212.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318166.4967 EKtot = 78245.3728 EPtot = -396411.8695 BOND = 1398.2829 ANGLE = 3660.5318 DIHED = 5421.3966 1-4 NB = 1804.4172 1-4 EEL = 24387.3460 VDWAALS = 52265.2375 EELEC = -485349.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 194213.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318167.9991 EKtot = 78050.1300 EPtot = -396218.1292 BOND = 1346.7542 ANGLE = 3703.8471 DIHED = 5401.5054 1-4 NB = 1835.1470 1-4 EEL = 24404.2158 VDWAALS = 52339.5277 EELEC = -485249.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 194214.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318167.8286 EKtot = 78073.2460 EPtot = -396241.0746 BOND = 1361.5322 ANGLE = 3699.1946 DIHED = 5385.0939 1-4 NB = 1814.6091 1-4 EEL = 24397.5460 VDWAALS = 52296.6800 EELEC = -485195.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 194215.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318167.5786 EKtot = 78252.5612 EPtot = -396420.1398 BOND = 1371.7573 ANGLE = 3670.8549 DIHED = 5375.0212 1-4 NB = 1793.2908 1-4 EEL = 24344.2942 VDWAALS = 52389.1292 EELEC = -485364.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 194216.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318166.9484 EKtot = 78290.8919 EPtot = -396457.8403 BOND = 1377.3679 ANGLE = 3674.1167 DIHED = 5407.9535 1-4 NB = 1773.3810 1-4 EEL = 24378.8976 VDWAALS = 52942.1708 EELEC = -486011.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 194217.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318166.8779 EKtot = 77844.9720 EPtot = -396011.8499 BOND = 1366.1409 ANGLE = 3680.9871 DIHED = 5405.6806 1-4 NB = 1815.6824 1-4 EEL = 24387.2016 VDWAALS = 52466.2030 EELEC = -485133.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 194218.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318165.2712 EKtot = 77955.7324 EPtot = -396121.0035 BOND = 1403.7424 ANGLE = 3719.3305 DIHED = 5353.5320 1-4 NB = 1785.8508 1-4 EEL = 24367.0720 VDWAALS = 52654.3435 EELEC = -485404.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 194219.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318164.4773 EKtot = 77981.7588 EPtot = -396146.2361 BOND = 1455.0579 ANGLE = 3724.9459 DIHED = 5401.9368 1-4 NB = 1789.2497 1-4 EEL = 24345.8996 VDWAALS = 52586.5997 EELEC = -485449.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 194220.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318167.9237 EKtot = 78595.0128 EPtot = -396762.9366 BOND = 1348.2422 ANGLE = 3709.3368 DIHED = 5374.5860 1-4 NB = 1808.9591 1-4 EEL = 24410.6537 VDWAALS = 52482.7412 EELEC = -485897.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 194221.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318167.9702 EKtot = 78275.5120 EPtot = -396443.4822 BOND = 1406.8128 ANGLE = 3684.9957 DIHED = 5377.9373 1-4 NB = 1780.2597 1-4 EEL = 24367.3751 VDWAALS = 52360.2107 EELEC = -485421.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 194222.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318167.9598 EKtot = 78223.0259 EPtot = -396390.9857 BOND = 1411.7870 ANGLE = 3693.3777 DIHED = 5401.6147 1-4 NB = 1793.8051 1-4 EEL = 24342.4891 VDWAALS = 52642.2293 EELEC = -485676.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 194223.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.0204 EKtot = 78096.3119 EPtot = -396262.3322 BOND = 1468.5769 ANGLE = 3759.5605 DIHED = 5340.2536 1-4 NB = 1749.2960 1-4 EEL = 24304.8746 VDWAALS = 51919.9156 EELEC = -484804.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 194224.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318168.8876 EKtot = 78116.3696 EPtot = -396285.2572 BOND = 1333.7149 ANGLE = 3689.3743 DIHED = 5365.4526 1-4 NB = 1811.2157 1-4 EEL = 24358.8427 VDWAALS = 51826.1772 EELEC = -484670.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 194225.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318166.3391 EKtot = 77911.3370 EPtot = -396077.6761 BOND = 1395.5282 ANGLE = 3781.7361 DIHED = 5360.7047 1-4 NB = 1784.5894 1-4 EEL = 24384.6123 VDWAALS = 52352.1057 EELEC = -485136.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 194226.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318168.3352 EKtot = 78141.1510 EPtot = -396309.4862 BOND = 1436.0754 ANGLE = 3719.3014 DIHED = 5390.5302 1-4 NB = 1775.4472 1-4 EEL = 24365.8908 VDWAALS = 52476.4494 EELEC = -485473.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 194227.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318167.1997 EKtot = 78057.0271 EPtot = -396224.2267 BOND = 1435.2712 ANGLE = 3697.7354 DIHED = 5444.9841 1-4 NB = 1799.2143 1-4 EEL = 24361.1629 VDWAALS = 52383.5463 EELEC = -485346.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 194228.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318167.5752 EKtot = 78233.8492 EPtot = -396401.4243 BOND = 1433.2284 ANGLE = 3774.8024 DIHED = 5462.1269 1-4 NB = 1767.1534 1-4 EEL = 24280.1503 VDWAALS = 52473.2751 EELEC = -485592.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 194229.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318166.6726 EKtot = 78066.1260 EPtot = -396232.7987 BOND = 1404.7559 ANGLE = 3784.6037 DIHED = 5382.4727 1-4 NB = 1782.3965 1-4 EEL = 24264.0225 VDWAALS = 52552.2710 EELEC = -485403.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 194230.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.8970 EKtot = 78177.4848 EPtot = -396345.3818 BOND = 1415.9856 ANGLE = 3741.3217 DIHED = 5372.6664 1-4 NB = 1809.9121 1-4 EEL = 24379.1601 VDWAALS = 52114.3552 EELEC = -485178.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 194231.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318167.9541 EKtot = 78169.0220 EPtot = -396336.9761 BOND = 1456.2224 ANGLE = 3705.5590 DIHED = 5391.0704 1-4 NB = 1792.6610 1-4 EEL = 24333.3546 VDWAALS = 52341.7762 EELEC = -485357.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 194232.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318166.2737 EKtot = 77852.8464 EPtot = -396019.1201 BOND = 1415.4193 ANGLE = 3664.0076 DIHED = 5359.1027 1-4 NB = 1775.0828 1-4 EEL = 24429.6626 VDWAALS = 52128.4945 EELEC = -484790.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 194233.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318168.1643 EKtot = 78221.9452 EPtot = -396390.1096 BOND = 1422.0819 ANGLE = 3714.6107 DIHED = 5372.4842 1-4 NB = 1795.8291 1-4 EEL = 24372.9634 VDWAALS = 52463.7644 EELEC = -485531.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 194234.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318167.7852 EKtot = 78379.5619 EPtot = -396547.3471 BOND = 1387.5957 ANGLE = 3816.8695 DIHED = 5345.8879 1-4 NB = 1783.4728 1-4 EEL = 24327.7325 VDWAALS = 52303.0683 EELEC = -485511.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 194235.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.1765 EKtot = 78130.7060 EPtot = -396297.8825 BOND = 1340.1621 ANGLE = 3777.4476 DIHED = 5352.5556 1-4 NB = 1800.6852 1-4 EEL = 24392.5063 VDWAALS = 51902.4603 EELEC = -484863.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 194236.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318167.7053 EKtot = 78128.3906 EPtot = -396296.0959 BOND = 1382.0846 ANGLE = 3704.3854 DIHED = 5334.6454 1-4 NB = 1780.9078 1-4 EEL = 24338.9618 VDWAALS = 52459.2023 EELEC = -485296.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 194237.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318166.8388 EKtot = 78334.2047 EPtot = -396501.0435 BOND = 1392.4502 ANGLE = 3727.1356 DIHED = 5384.3071 1-4 NB = 1754.0404 1-4 EEL = 24331.1206 VDWAALS = 52745.3594 EELEC = -485835.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 194238.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318167.1975 EKtot = 78212.6460 EPtot = -396379.8434 BOND = 1452.1169 ANGLE = 3639.0816 DIHED = 5362.9789 1-4 NB = 1790.4376 1-4 EEL = 24425.5724 VDWAALS = 52398.7048 EELEC = -485448.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 194239.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318167.2461 EKtot = 78069.9298 EPtot = -396237.1759 BOND = 1348.8543 ANGLE = 3812.2440 DIHED = 5400.8907 1-4 NB = 1759.6607 1-4 EEL = 24231.7759 VDWAALS = 52325.8072 EELEC = -485116.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 194240.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318168.4621 EKtot = 78071.0104 EPtot = -396239.4725 BOND = 1418.2929 ANGLE = 3692.2310 DIHED = 5382.1740 1-4 NB = 1791.1677 1-4 EEL = 24376.1286 VDWAALS = 52116.5061 EELEC = -485015.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 194241.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.0024 EKtot = 77953.7851 EPtot = -396119.7875 BOND = 1377.2675 ANGLE = 3830.2908 DIHED = 5406.1225 1-4 NB = 1792.0012 1-4 EEL = 24318.9889 VDWAALS = 53032.5908 EELEC = -485877.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 194242.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318167.0034 EKtot = 78392.6296 EPtot = -396559.6331 BOND = 1430.7922 ANGLE = 3763.0943 DIHED = 5362.1599 1-4 NB = 1757.5631 1-4 EEL = 24409.0580 VDWAALS = 52777.8444 EELEC = -486060.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 194243.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318167.8876 EKtot = 78280.7913 EPtot = -396448.6789 BOND = 1387.5304 ANGLE = 3723.4176 DIHED = 5336.7198 1-4 NB = 1771.8220 1-4 EEL = 24386.6240 VDWAALS = 52015.1599 EELEC = -485069.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 194244.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318166.4448 EKtot = 78013.7965 EPtot = -396180.2414 BOND = 1360.4783 ANGLE = 3750.6363 DIHED = 5395.2288 1-4 NB = 1814.1243 1-4 EEL = 24371.7906 VDWAALS = 52618.1938 EELEC = -485490.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 194245.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318166.2514 EKtot = 78271.0292 EPtot = -396437.2806 BOND = 1426.4470 ANGLE = 3752.3732 DIHED = 5378.5375 1-4 NB = 1765.3311 1-4 EEL = 24336.9698 VDWAALS = 52572.3795 EELEC = -485669.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 194246.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318166.9346 EKtot = 78007.4907 EPtot = -396174.4252 BOND = 1440.9528 ANGLE = 3743.5223 DIHED = 5396.9508 1-4 NB = 1774.8023 1-4 EEL = 24280.8583 VDWAALS = 52654.9759 EELEC = -485466.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 194247.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318167.3014 EKtot = 77923.0993 EPtot = -396090.4007 BOND = 1471.2329 ANGLE = 3672.5909 DIHED = 5366.5297 1-4 NB = 1766.4721 1-4 EEL = 24408.4217 VDWAALS = 52556.5886 EELEC = -485332.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 194248.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318167.7542 EKtot = 78161.0962 EPtot = -396328.8504 BOND = 1394.3755 ANGLE = 3657.5384 DIHED = 5364.5780 1-4 NB = 1793.3616 1-4 EEL = 24452.1724 VDWAALS = 52505.0359 EELEC = -485495.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 194249.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318167.8181 EKtot = 78293.5537 EPtot = -396461.3718 BOND = 1449.3995 ANGLE = 3714.6045 DIHED = 5381.0028 1-4 NB = 1768.2487 1-4 EEL = 24390.2820 VDWAALS = 52728.7939 EELEC = -485893.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 194250.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318166.8491 EKtot = 78291.8816 EPtot = -396458.7307 BOND = 1371.1417 ANGLE = 3752.5321 DIHED = 5387.3993 1-4 NB = 1767.9073 1-4 EEL = 24345.4763 VDWAALS = 52403.2481 EELEC = -485486.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6809E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 194251.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.5686 EKtot = 77840.5645 EPtot = -396006.1330 BOND = 1365.5180 ANGLE = 3646.4553 DIHED = 5372.6780 1-4 NB = 1803.3983 1-4 EEL = 24324.8018 VDWAALS = 52124.0887 EELEC = -484643.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 194252.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318167.8814 EKtot = 77837.8308 EPtot = -396005.7121 BOND = 1417.7178 ANGLE = 3726.1260 DIHED = 5376.8063 1-4 NB = 1815.1607 1-4 EEL = 24376.0621 VDWAALS = 51980.6054 EELEC = -484698.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 194253.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318167.5019 EKtot = 78168.1870 EPtot = -396335.6889 BOND = 1359.7412 ANGLE = 3741.6482 DIHED = 5357.8523 1-4 NB = 1808.5359 1-4 EEL = 24378.0311 VDWAALS = 52325.3915 EELEC = -485306.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 194254.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318166.6649 EKtot = 78040.1969 EPtot = -396206.8617 BOND = 1401.5109 ANGLE = 3745.5751 DIHED = 5415.4734 1-4 NB = 1804.1357 1-4 EEL = 24373.5971 VDWAALS = 52581.3385 EELEC = -485528.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 194255.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318167.1106 EKtot = 78374.6725 EPtot = -396541.7831 BOND = 1410.4343 ANGLE = 3759.2953 DIHED = 5346.1414 1-4 NB = 1782.2487 1-4 EEL = 24413.8119 VDWAALS = 52654.6478 EELEC = -485908.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 194256.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.1351 EKtot = 78095.9137 EPtot = -396262.0488 BOND = 1352.4850 ANGLE = 3731.4372 DIHED = 5407.6904 1-4 NB = 1829.1849 1-4 EEL = 24363.9180 VDWAALS = 52632.9011 EELEC = -485579.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 194257.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318165.8058 EKtot = 78171.2133 EPtot = -396337.0191 BOND = 1365.6088 ANGLE = 3730.2584 DIHED = 5407.8401 1-4 NB = 1804.1032 1-4 EEL = 24371.3936 VDWAALS = 52585.7284 EELEC = -485601.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 194258.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318167.2353 EKtot = 78470.1543 EPtot = -396637.3896 BOND = 1395.4247 ANGLE = 3767.1589 DIHED = 5360.1006 1-4 NB = 1809.8630 1-4 EEL = 24354.7044 VDWAALS = 52896.9584 EELEC = -486221.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 194259.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318167.2431 EKtot = 78200.8100 EPtot = -396368.0531 BOND = 1390.1515 ANGLE = 3725.3198 DIHED = 5404.5806 1-4 NB = 1811.2915 1-4 EEL = 24381.4138 VDWAALS = 52355.1592 EELEC = -485435.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 194260.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318166.0004 EKtot = 78362.3803 EPtot = -396528.3806 BOND = 1437.3758 ANGLE = 3709.3353 DIHED = 5408.0135 1-4 NB = 1765.4111 1-4 EEL = 24281.6060 VDWAALS = 52580.0245 EELEC = -485710.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 194261.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.3056 EKtot = 78071.6518 EPtot = -396237.9574 BOND = 1424.7545 ANGLE = 3758.9650 DIHED = 5356.1955 1-4 NB = 1801.1450 1-4 EEL = 24368.9494 VDWAALS = 52699.5838 EELEC = -485647.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 194262.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318166.7441 EKtot = 77971.5272 EPtot = -396138.2714 BOND = 1408.8626 ANGLE = 3708.6248 DIHED = 5364.0339 1-4 NB = 1814.2410 1-4 EEL = 24384.1787 VDWAALS = 52793.1910 EELEC = -485611.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 194263.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318166.7195 EKtot = 78046.8268 EPtot = -396213.5463 BOND = 1394.2032 ANGLE = 3726.3659 DIHED = 5369.4770 1-4 NB = 1772.7129 1-4 EEL = 24405.6219 VDWAALS = 52094.1001 EELEC = -484976.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 194264.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318168.4569 EKtot = 78413.2489 EPtot = -396581.7058 BOND = 1396.7846 ANGLE = 3731.1972 DIHED = 5407.4922 1-4 NB = 1805.7788 1-4 EEL = 24362.2554 VDWAALS = 52806.6463 EELEC = -486091.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 194265.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318167.1444 EKtot = 78219.0712 EPtot = -396386.2155 BOND = 1435.9082 ANGLE = 3685.0120 DIHED = 5393.6789 1-4 NB = 1793.6133 1-4 EEL = 24384.8924 VDWAALS = 52061.9434 EELEC = -485141.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 194266.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318167.6867 EKtot = 77926.9599 EPtot = -396094.6466 BOND = 1408.9820 ANGLE = 3735.2520 DIHED = 5389.6335 1-4 NB = 1763.1341 1-4 EEL = 24326.1857 VDWAALS = 52524.1075 EELEC = -485241.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 194267.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318165.8104 EKtot = 78191.4382 EPtot = -396357.2487 BOND = 1480.4332 ANGLE = 3749.5527 DIHED = 5382.6376 1-4 NB = 1795.5022 1-4 EEL = 24298.0247 VDWAALS = 52427.2728 EELEC = -485490.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 194268.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318166.1646 EKtot = 77945.8955 EPtot = -396112.0601 BOND = 1358.4991 ANGLE = 3739.5712 DIHED = 5436.8701 1-4 NB = 1841.3176 1-4 EEL = 24413.6664 VDWAALS = 52312.4301 EELEC = -485214.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 194269.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318165.9711 EKtot = 78493.4333 EPtot = -396659.4044 BOND = 1431.0448 ANGLE = 3737.0226 DIHED = 5405.2624 1-4 NB = 1792.9485 1-4 EEL = 24362.4770 VDWAALS = 52277.5473 EELEC = -485665.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 194270.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318168.2767 EKtot = 78241.1220 EPtot = -396409.3987 BOND = 1369.2282 ANGLE = 3783.0786 DIHED = 5396.6104 1-4 NB = 1770.2829 1-4 EEL = 24348.3251 VDWAALS = 52494.5991 EELEC = -485571.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 194271.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318168.8467 EKtot = 78342.7637 EPtot = -396511.6105 BOND = 1361.8373 ANGLE = 3709.9573 DIHED = 5360.6367 1-4 NB = 1766.6518 1-4 EEL = 24442.6389 VDWAALS = 52592.9238 EELEC = -485746.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 194272.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318168.2865 EKtot = 78427.6816 EPtot = -396595.9681 BOND = 1375.2473 ANGLE = 3738.1990 DIHED = 5356.1464 1-4 NB = 1775.8657 1-4 EEL = 24404.6536 VDWAALS = 52190.5935 EELEC = -485436.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 194273.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318166.4033 EKtot = 78231.7832 EPtot = -396398.1865 BOND = 1410.5119 ANGLE = 3692.7219 DIHED = 5368.0097 1-4 NB = 1802.7495 1-4 EEL = 24344.1279 VDWAALS = 52633.3386 EELEC = -485649.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 194274.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318166.8984 EKtot = 78355.2203 EPtot = -396522.1186 BOND = 1366.3873 ANGLE = 3731.0994 DIHED = 5351.2354 1-4 NB = 1814.6216 1-4 EEL = 24398.5973 VDWAALS = 52535.7980 EELEC = -485719.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 194275.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318167.9785 EKtot = 78482.3020 EPtot = -396650.2806 BOND = 1399.1297 ANGLE = 3676.1520 DIHED = 5395.8101 1-4 NB = 1805.4173 1-4 EEL = 24389.7028 VDWAALS = 53185.3016 EELEC = -486501.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 194276.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318167.1429 EKtot = 78032.9225 EPtot = -396200.0654 BOND = 1411.7354 ANGLE = 3676.1979 DIHED = 5380.4760 1-4 NB = 1775.2187 1-4 EEL = 24363.3580 VDWAALS = 53002.6022 EELEC = -485809.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 194277.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.2315 EKtot = 78048.4054 EPtot = -396215.6369 BOND = 1373.0619 ANGLE = 3721.3781 DIHED = 5389.2568 1-4 NB = 1769.9261 1-4 EEL = 24394.8412 VDWAALS = 52356.0055 EELEC = -485220.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 194278.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318166.3165 EKtot = 77977.4415 EPtot = -396143.7580 BOND = 1406.7148 ANGLE = 3685.3366 DIHED = 5377.3952 1-4 NB = 1789.2633 1-4 EEL = 24324.0109 VDWAALS = 53038.9500 EELEC = -485765.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 194279.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318166.6711 EKtot = 77897.2455 EPtot = -396063.9166 BOND = 1420.0775 ANGLE = 3708.8957 DIHED = 5394.3574 1-4 NB = 1811.1015 1-4 EEL = 24343.9912 VDWAALS = 52312.2692 EELEC = -485054.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 194280.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318165.5888 EKtot = 77819.2933 EPtot = -395984.8821 BOND = 1336.4278 ANGLE = 3795.0427 DIHED = 5447.9558 1-4 NB = 1810.8354 1-4 EEL = 24372.0465 VDWAALS = 52592.0921 EELEC = -485339.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 194281.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318166.6087 EKtot = 78120.7661 EPtot = -396287.3748 BOND = 1352.1940 ANGLE = 3666.5494 DIHED = 5396.6917 1-4 NB = 1794.8688 1-4 EEL = 24361.5264 VDWAALS = 51678.0548 EELEC = -484537.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 194282.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318168.6850 EKtot = 78137.1147 EPtot = -396305.7996 BOND = 1346.0720 ANGLE = 3643.3090 DIHED = 5411.0552 1-4 NB = 1817.8029 1-4 EEL = 24452.3327 VDWAALS = 52724.4938 EELEC = -485700.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 194283.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318168.1567 EKtot = 77957.2578 EPtot = -396125.4145 BOND = 1414.9075 ANGLE = 3711.0480 DIHED = 5339.8426 1-4 NB = 1748.1929 1-4 EEL = 24329.2603 VDWAALS = 52325.8673 EELEC = -484994.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 194284.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318167.5425 EKtot = 78224.4183 EPtot = -396391.9608 BOND = 1417.1535 ANGLE = 3727.6693 DIHED = 5360.9914 1-4 NB = 1786.7241 1-4 EEL = 24352.8332 VDWAALS = 52609.0003 EELEC = -485646.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 194285.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318166.9334 EKtot = 77646.9056 EPtot = -395813.8391 BOND = 1374.6203 ANGLE = 3730.1139 DIHED = 5403.4708 1-4 NB = 1794.5595 1-4 EEL = 24407.4071 VDWAALS = 52624.0505 EELEC = -485148.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 194286.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318168.7188 EKtot = 78181.7272 EPtot = -396350.4460 BOND = 1373.8801 ANGLE = 3687.6427 DIHED = 5385.8362 1-4 NB = 1807.6628 1-4 EEL = 24388.8016 VDWAALS = 51922.3737 EELEC = -484916.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 194287.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318166.6833 EKtot = 78162.9249 EPtot = -396329.6082 BOND = 1373.4226 ANGLE = 3699.8318 DIHED = 5372.8922 1-4 NB = 1786.5207 1-4 EEL = 24360.9326 VDWAALS = 52565.6324 EELEC = -485488.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 194288.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318166.5870 EKtot = 78121.1270 EPtot = -396287.7139 BOND = 1379.2671 ANGLE = 3795.9997 DIHED = 5375.2011 1-4 NB = 1799.0811 1-4 EEL = 24305.3344 VDWAALS = 52398.0529 EELEC = -485340.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 194289.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318166.0674 EKtot = 77941.6706 EPtot = -396107.7381 BOND = 1428.3940 ANGLE = 3679.6501 DIHED = 5363.7359 1-4 NB = 1801.9720 1-4 EEL = 24349.5461 VDWAALS = 52163.4761 EELEC = -484894.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 194290.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318167.4945 EKtot = 78226.5277 EPtot = -396394.0222 BOND = 1364.0989 ANGLE = 3629.2535 DIHED = 5364.5629 1-4 NB = 1770.1484 1-4 EEL = 24319.0207 VDWAALS = 52495.8739 EELEC = -485336.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 194291.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318168.3148 EKtot = 77987.7876 EPtot = -396156.1024 BOND = 1350.2560 ANGLE = 3687.8610 DIHED = 5400.3115 1-4 NB = 1769.7899 1-4 EEL = 24372.4546 VDWAALS = 52570.2857 EELEC = -485307.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 194292.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318167.0159 EKtot = 78143.9079 EPtot = -396310.9238 BOND = 1416.6426 ANGLE = 3624.1401 DIHED = 5389.1117 1-4 NB = 1781.8612 1-4 EEL = 24362.0378 VDWAALS = 52434.1291 EELEC = -485318.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 194293.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318165.8966 EKtot = 78301.8544 EPtot = -396467.7510 BOND = 1357.6855 ANGLE = 3741.4726 DIHED = 5393.6299 1-4 NB = 1782.2886 1-4 EEL = 24386.8512 VDWAALS = 52726.5738 EELEC = -485856.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 194294.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.0646 EKtot = 78267.0569 EPtot = -396434.1214 BOND = 1373.1778 ANGLE = 3630.9765 DIHED = 5342.3430 1-4 NB = 1796.9623 1-4 EEL = 24423.8895 VDWAALS = 52680.4468 EELEC = -485681.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 194295.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318165.2554 EKtot = 77916.7167 EPtot = -396081.9721 BOND = 1386.7340 ANGLE = 3710.9694 DIHED = 5380.1311 1-4 NB = 1827.8261 1-4 EEL = 24393.3760 VDWAALS = 52198.4712 EELEC = -484979.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 194296.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318166.4491 EKtot = 77979.6654 EPtot = -396146.1145 BOND = 1410.1967 ANGLE = 3589.4642 DIHED = 5389.7190 1-4 NB = 1806.4907 1-4 EEL = 24318.4092 VDWAALS = 52554.6326 EELEC = -485215.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 194297.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318166.0714 EKtot = 78194.1273 EPtot = -396360.1986 BOND = 1407.9232 ANGLE = 3686.3910 DIHED = 5395.3356 1-4 NB = 1793.7230 1-4 EEL = 24367.0158 VDWAALS = 52301.4846 EELEC = -485312.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 194298.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.4893 EKtot = 78016.5887 EPtot = -396183.0780 BOND = 1394.5902 ANGLE = 3693.1371 DIHED = 5382.3972 1-4 NB = 1771.2406 1-4 EEL = 24309.4518 VDWAALS = 52485.2810 EELEC = -485219.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 194299.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318165.1964 EKtot = 78237.6622 EPtot = -396402.8587 BOND = 1381.9002 ANGLE = 3692.3944 DIHED = 5352.1314 1-4 NB = 1787.9559 1-4 EEL = 24351.9524 VDWAALS = 52394.3578 EELEC = -485363.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 194300.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318166.4392 EKtot = 77799.8912 EPtot = -395966.3303 BOND = 1402.5118 ANGLE = 3699.8924 DIHED = 5392.7086 1-4 NB = 1775.9562 1-4 EEL = 24293.7291 VDWAALS = 52425.0524 EELEC = -484956.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 194301.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318166.0997 EKtot = 77732.4328 EPtot = -395898.5325 BOND = 1388.3115 ANGLE = 3760.2763 DIHED = 5366.3073 1-4 NB = 1805.6344 1-4 EEL = 24308.9792 VDWAALS = 52473.8893 EELEC = -485001.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 194302.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318166.7003 EKtot = 78225.0990 EPtot = -396391.7993 BOND = 1412.5798 ANGLE = 3670.7199 DIHED = 5396.4225 1-4 NB = 1801.7308 1-4 EEL = 24393.5917 VDWAALS = 52427.9389 EELEC = -485494.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 194303.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318167.8535 EKtot = 78027.4540 EPtot = -396195.3075 BOND = 1398.3952 ANGLE = 3706.3176 DIHED = 5387.8575 1-4 NB = 1770.6285 1-4 EEL = 24331.6456 VDWAALS = 52327.1248 EELEC = -485117.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 194304.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318165.7113 EKtot = 78193.5271 EPtot = -396359.2384 BOND = 1330.7064 ANGLE = 3723.3600 DIHED = 5336.8585 1-4 NB = 1803.8447 1-4 EEL = 24319.1117 VDWAALS = 52297.1034 EELEC = -485170.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 194305.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.1964 EKtot = 78026.3509 EPtot = -396192.5473 BOND = 1355.0872 ANGLE = 3674.5880 DIHED = 5405.7477 1-4 NB = 1802.6500 1-4 EEL = 24365.4947 VDWAALS = 52185.8901 EELEC = -484982.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 194306.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.6256 EKtot = 78047.7658 EPtot = -396215.3914 BOND = 1357.1398 ANGLE = 3645.1659 DIHED = 5383.3727 1-4 NB = 1805.8288 1-4 EEL = 24349.4201 VDWAALS = 52441.8507 EELEC = -485198.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 194307.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318166.5682 EKtot = 78243.5147 EPtot = -396410.0830 BOND = 1440.7921 ANGLE = 3606.2069 DIHED = 5377.9097 1-4 NB = 1779.1761 1-4 EEL = 24298.2186 VDWAALS = 52632.3221 EELEC = -485544.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 194308.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -318166.4793 EKtot = 77684.3473 EPtot = -395850.8267 BOND = 1397.6960 ANGLE = 3612.8279 DIHED = 5406.8805 1-4 NB = 1790.8724 1-4 EEL = 24326.2281 VDWAALS = 51932.4627 EELEC = -484317.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 194309.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318165.4693 EKtot = 77985.4049 EPtot = -396150.8742 BOND = 1391.6490 ANGLE = 3635.0950 DIHED = 5389.9491 1-4 NB = 1797.7389 1-4 EEL = 24424.3751 VDWAALS = 52251.3542 EELEC = -485041.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 194310.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318165.0958 EKtot = 78318.8462 EPtot = -396483.9420 BOND = 1395.6691 ANGLE = 3707.9048 DIHED = 5306.6106 1-4 NB = 1811.0685 1-4 EEL = 24320.7112 VDWAALS = 52227.0927 EELEC = -485252.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4020E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 194311.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318166.9059 EKtot = 78359.2737 EPtot = -396526.1796 BOND = 1350.8677 ANGLE = 3684.1702 DIHED = 5381.0192 1-4 NB = 1797.9073 1-4 EEL = 24394.6832 VDWAALS = 52640.7735 EELEC = -485775.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 194312.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318166.7111 EKtot = 78303.1627 EPtot = -396469.8738 BOND = 1369.3924 ANGLE = 3782.4912 DIHED = 5376.9726 1-4 NB = 1754.0258 1-4 EEL = 24337.8539 VDWAALS = 51992.1205 EELEC = -485082.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 194313.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.2809 EKtot = 78183.0521 EPtot = -396349.3330 BOND = 1360.2687 ANGLE = 3674.7506 DIHED = 5396.8158 1-4 NB = 1800.1012 1-4 EEL = 24383.3924 VDWAALS = 52593.5819 EELEC = -485558.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 194314.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318166.7725 EKtot = 78388.3459 EPtot = -396555.1184 BOND = 1365.9997 ANGLE = 3709.2591 DIHED = 5376.8185 1-4 NB = 1771.9536 1-4 EEL = 24438.4992 VDWAALS = 52395.6449 EELEC = -485613.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 194315.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318168.6140 EKtot = 78400.3123 EPtot = -396568.9263 BOND = 1332.9046 ANGLE = 3683.3177 DIHED = 5405.5796 1-4 NB = 1801.0662 1-4 EEL = 24365.0758 VDWAALS = 52663.6900 EELEC = -485820.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 194316.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318166.2046 EKtot = 77920.1715 EPtot = -396086.3761 BOND = 1410.7589 ANGLE = 3715.6158 DIHED = 5386.5397 1-4 NB = 1800.6890 1-4 EEL = 24360.4511 VDWAALS = 52347.3857 EELEC = -485107.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 194317.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318168.2987 EKtot = 78529.2886 EPtot = -396697.5873 BOND = 1383.2204 ANGLE = 3594.8091 DIHED = 5368.2332 1-4 NB = 1809.8233 1-4 EEL = 24385.7168 VDWAALS = 51902.1303 EELEC = -485141.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 194318.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318167.5058 EKtot = 78381.7260 EPtot = -396549.2318 BOND = 1415.5863 ANGLE = 3696.6093 DIHED = 5366.9022 1-4 NB = 1811.4965 1-4 EEL = 24352.8295 VDWAALS = 52595.8305 EELEC = -485788.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 194319.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318166.6522 EKtot = 78154.5269 EPtot = -396321.1791 BOND = 1405.5795 ANGLE = 3707.9327 DIHED = 5365.1660 1-4 NB = 1797.8700 1-4 EEL = 24320.8358 VDWAALS = 52353.7923 EELEC = -485272.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 194320.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318167.0829 EKtot = 77925.2724 EPtot = -396092.3553 BOND = 1418.5971 ANGLE = 3705.0030 DIHED = 5407.0085 1-4 NB = 1806.0524 1-4 EEL = 24412.9702 VDWAALS = 52289.4012 EELEC = -485131.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 194321.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318166.0247 EKtot = 78310.8425 EPtot = -396476.8672 BOND = 1462.3526 ANGLE = 3697.9716 DIHED = 5411.2111 1-4 NB = 1793.0901 1-4 EEL = 24270.0110 VDWAALS = 52494.0992 EELEC = -485605.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 194322.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.6868 EKtot = 78036.5031 EPtot = -396203.1899 BOND = 1434.2480 ANGLE = 3689.8083 DIHED = 5385.7723 1-4 NB = 1804.8358 1-4 EEL = 24331.2038 VDWAALS = 52630.6724 EELEC = -485479.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 194323.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.6759 EKtot = 77962.0003 EPtot = -396128.6762 BOND = 1391.9848 ANGLE = 3715.6164 DIHED = 5390.1635 1-4 NB = 1796.1294 1-4 EEL = 24366.0418 VDWAALS = 52759.0242 EELEC = -485547.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 194324.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.5624 EKtot = 78227.6407 EPtot = -396394.2031 BOND = 1410.0587 ANGLE = 3666.4306 DIHED = 5397.6675 1-4 NB = 1801.3809 1-4 EEL = 24365.5941 VDWAALS = 52343.0571 EELEC = -485378.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 194325.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318166.0969 EKtot = 77764.5081 EPtot = -395930.6050 BOND = 1426.0403 ANGLE = 3694.1183 DIHED = 5380.5777 1-4 NB = 1794.3974 1-4 EEL = 24313.0663 VDWAALS = 52508.8864 EELEC = -485047.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 194326.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318168.6332 EKtot = 77999.7069 EPtot = -396168.3401 BOND = 1399.5847 ANGLE = 3686.5669 DIHED = 5378.1458 1-4 NB = 1758.2361 1-4 EEL = 24363.3854 VDWAALS = 52183.4058 EELEC = -484937.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 194327.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318167.9210 EKtot = 78094.1995 EPtot = -396262.1206 BOND = 1400.7040 ANGLE = 3683.0601 DIHED = 5408.1373 1-4 NB = 1781.3944 1-4 EEL = 24394.8636 VDWAALS = 52459.9237 EELEC = -485390.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 194328.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318167.1579 EKtot = 78288.5587 EPtot = -396455.7166 BOND = 1404.2823 ANGLE = 3673.6990 DIHED = 5410.7378 1-4 NB = 1807.1261 1-4 EEL = 24350.8395 VDWAALS = 52410.8654 EELEC = -485513.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 194329.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318167.4844 EKtot = 78242.7411 EPtot = -396410.2255 BOND = 1402.6697 ANGLE = 3678.3920 DIHED = 5390.1067 1-4 NB = 1785.1103 1-4 EEL = 24340.3496 VDWAALS = 52740.8668 EELEC = -485747.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 194330.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.5905 EKtot = 78046.6165 EPtot = -396214.2070 BOND = 1417.9574 ANGLE = 3773.2796 DIHED = 5352.7575 1-4 NB = 1774.7834 1-4 EEL = 24287.9213 VDWAALS = 52330.8624 EELEC = -485151.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 194331.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318167.2634 EKtot = 78116.6378 EPtot = -396283.9012 BOND = 1381.5600 ANGLE = 3757.0701 DIHED = 5449.0027 1-4 NB = 1779.6351 1-4 EEL = 24278.6125 VDWAALS = 52158.8938 EELEC = -485088.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 194332.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318166.6978 EKtot = 77796.9084 EPtot = -395963.6062 BOND = 1379.0096 ANGLE = 3675.6965 DIHED = 5387.7316 1-4 NB = 1803.2015 1-4 EEL = 24350.3949 VDWAALS = 52524.4237 EELEC = -485084.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 194333.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318167.6940 EKtot = 78290.6717 EPtot = -396458.3657 BOND = 1413.9652 ANGLE = 3665.8300 DIHED = 5395.8771 1-4 NB = 1808.1550 1-4 EEL = 24340.9528 VDWAALS = 52576.7790 EELEC = -485659.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 194334.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318165.9416 EKtot = 78133.2548 EPtot = -396299.1964 BOND = 1425.0678 ANGLE = 3671.1216 DIHED = 5393.6074 1-4 NB = 1756.9693 1-4 EEL = 24248.6933 VDWAALS = 53184.7889 EELEC = -485979.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 194335.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318166.1320 EKtot = 78010.8484 EPtot = -396176.9804 BOND = 1430.5372 ANGLE = 3745.3504 DIHED = 5396.8905 1-4 NB = 1774.8074 1-4 EEL = 24301.9766 VDWAALS = 52327.5616 EELEC = -485154.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 194336.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.8579 EKtot = 77962.4746 EPtot = -396129.3325 BOND = 1390.2824 ANGLE = 3713.9666 DIHED = 5367.0925 1-4 NB = 1811.0527 1-4 EEL = 24340.5179 VDWAALS = 51917.9109 EELEC = -484670.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6368E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 194337.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318167.4471 EKtot = 77909.9105 EPtot = -396077.3576 BOND = 1390.9055 ANGLE = 3749.5617 DIHED = 5371.7577 1-4 NB = 1783.2093 1-4 EEL = 24359.7668 VDWAALS = 52602.2646 EELEC = -485334.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 194338.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318169.1255 EKtot = 78337.4834 EPtot = -396506.6090 BOND = 1393.2803 ANGLE = 3698.4777 DIHED = 5360.4502 1-4 NB = 1786.8242 1-4 EEL = 24285.4370 VDWAALS = 52407.3554 EELEC = -485438.4338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 194339.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318165.7381 EKtot = 78303.4577 EPtot = -396469.1958 BOND = 1450.8973 ANGLE = 3687.7041 DIHED = 5402.5354 1-4 NB = 1778.3760 1-4 EEL = 24407.8653 VDWAALS = 52394.3093 EELEC = -485590.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 194340.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318167.1367 EKtot = 78093.1896 EPtot = -396260.3263 BOND = 1344.4304 ANGLE = 3723.0579 DIHED = 5359.9524 1-4 NB = 1814.7365 1-4 EEL = 24376.5030 VDWAALS = 52608.0484 EELEC = -485487.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 194341.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318168.2785 EKtot = 78192.7650 EPtot = -396361.0435 BOND = 1350.3712 ANGLE = 3710.0351 DIHED = 5382.0428 1-4 NB = 1817.4472 1-4 EEL = 24447.7266 VDWAALS = 52791.0022 EELEC = -485859.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 194342.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.6863 EKtot = 78098.9301 EPtot = -396266.6165 BOND = 1377.4268 ANGLE = 3714.5480 DIHED = 5390.6501 1-4 NB = 1785.3220 1-4 EEL = 24371.7520 VDWAALS = 52241.7306 EELEC = -485148.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 194343.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318168.2034 EKtot = 77968.5019 EPtot = -396136.7053 BOND = 1422.4717 ANGLE = 3669.3046 DIHED = 5369.9371 1-4 NB = 1802.1354 1-4 EEL = 24337.3880 VDWAALS = 52412.8393 EELEC = -485150.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 194344.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318169.1986 EKtot = 78279.0619 EPtot = -396448.2606 BOND = 1401.4998 ANGLE = 3675.1638 DIHED = 5354.2345 1-4 NB = 1772.9604 1-4 EEL = 24277.6595 VDWAALS = 51964.6252 EELEC = -484894.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 194345.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318168.3260 EKtot = 78532.0159 EPtot = -396700.3420 BOND = 1371.2046 ANGLE = 3687.7795 DIHED = 5424.6391 1-4 NB = 1818.1159 1-4 EEL = 24397.8479 VDWAALS = 52061.7869 EELEC = -485461.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 194346.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318167.7274 EKtot = 78259.6223 EPtot = -396427.3497 BOND = 1422.0160 ANGLE = 3609.2278 DIHED = 5394.1398 1-4 NB = 1794.3853 1-4 EEL = 24333.5081 VDWAALS = 51863.0000 EELEC = -484843.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 194347.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318167.3345 EKtot = 77877.1944 EPtot = -396044.5289 BOND = 1383.5828 ANGLE = 3675.3977 DIHED = 5392.4004 1-4 NB = 1783.1973 1-4 EEL = 24375.1254 VDWAALS = 52036.5897 EELEC = -484690.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 194348.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318166.3956 EKtot = 77923.2487 EPtot = -396089.6443 BOND = 1381.7485 ANGLE = 3638.1894 DIHED = 5361.8777 1-4 NB = 1784.6975 1-4 EEL = 24399.5943 VDWAALS = 52492.6976 EELEC = -485148.4492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 194349.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318166.6207 EKtot = 78029.3541 EPtot = -396195.9748 BOND = 1332.9397 ANGLE = 3734.7570 DIHED = 5410.9284 1-4 NB = 1776.5103 1-4 EEL = 24327.8921 VDWAALS = 52564.0743 EELEC = -485343.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 194350.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318166.6445 EKtot = 78143.0468 EPtot = -396309.6913 BOND = 1381.1686 ANGLE = 3614.3333 DIHED = 5365.1696 1-4 NB = 1789.0689 1-4 EEL = 24332.0528 VDWAALS = 52116.4483 EELEC = -484907.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 194351.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318166.6743 EKtot = 77929.0933 EPtot = -396095.7676 BOND = 1416.3628 ANGLE = 3626.9746 DIHED = 5381.4357 1-4 NB = 1792.5558 1-4 EEL = 24365.4168 VDWAALS = 51968.8794 EELEC = -484647.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 194352.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318166.4989 EKtot = 77852.1763 EPtot = -396018.6752 BOND = 1385.1699 ANGLE = 3684.2667 DIHED = 5361.0938 1-4 NB = 1778.6615 1-4 EEL = 24300.3874 VDWAALS = 52701.0587 EELEC = -485229.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 194353.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318167.5143 EKtot = 78091.5794 EPtot = -396259.0937 BOND = 1367.9903 ANGLE = 3692.6781 DIHED = 5405.8851 1-4 NB = 1788.7328 1-4 EEL = 24374.5557 VDWAALS = 52434.5153 EELEC = -485323.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 194354.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318165.7665 EKtot = 78265.1023 EPtot = -396430.8688 BOND = 1420.7404 ANGLE = 3640.7870 DIHED = 5360.0017 1-4 NB = 1805.6255 1-4 EEL = 24310.0096 VDWAALS = 52042.4251 EELEC = -485010.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 194355.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318167.0879 EKtot = 77931.0980 EPtot = -396098.1859 BOND = 1356.1802 ANGLE = 3677.3387 DIHED = 5406.4408 1-4 NB = 1770.9278 1-4 EEL = 24335.7061 VDWAALS = 52411.6773 EELEC = -485056.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 194356.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318169.0742 EKtot = 78275.5668 EPtot = -396444.6410 BOND = 1325.1500 ANGLE = 3631.1584 DIHED = 5355.3936 1-4 NB = 1800.7194 1-4 EEL = 24334.0982 VDWAALS = 52771.2672 EELEC = -485662.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 194357.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.5957 EKtot = 77961.0486 EPtot = -396127.6444 BOND = 1388.8625 ANGLE = 3692.2447 DIHED = 5363.7676 1-4 NB = 1774.2481 1-4 EEL = 24295.3704 VDWAALS = 52082.9732 EELEC = -484725.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 194358.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318167.3204 EKtot = 77932.4168 EPtot = -396099.7372 BOND = 1333.7565 ANGLE = 3653.0414 DIHED = 5322.7496 1-4 NB = 1788.5040 1-4 EEL = 24367.4589 VDWAALS = 52530.9137 EELEC = -485096.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 194359.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318166.7337 EKtot = 78006.7311 EPtot = -396173.4648 BOND = 1299.7466 ANGLE = 3656.5150 DIHED = 5352.9376 1-4 NB = 1804.4601 1-4 EEL = 24435.3065 VDWAALS = 52522.7859 EELEC = -485245.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 194360.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318167.4323 EKtot = 77853.9660 EPtot = -396021.3983 BOND = 1421.3335 ANGLE = 3665.8457 DIHED = 5379.0012 1-4 NB = 1790.2817 1-4 EEL = 24354.4276 VDWAALS = 52316.3118 EELEC = -484948.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 194361.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318168.0460 EKtot = 78137.6551 EPtot = -396305.7010 BOND = 1356.9507 ANGLE = 3664.4119 DIHED = 5370.9554 1-4 NB = 1797.9308 1-4 EEL = 24328.5113 VDWAALS = 52005.4984 EELEC = -484829.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 194362.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318165.8216 EKtot = 78216.0834 EPtot = -396381.9049 BOND = 1406.3893 ANGLE = 3639.9951 DIHED = 5328.7412 1-4 NB = 1819.3032 1-4 EEL = 24387.6414 VDWAALS = 52068.7352 EELEC = -485032.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 194363.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318167.0346 EKtot = 78171.7393 EPtot = -396338.7739 BOND = 1395.1449 ANGLE = 3653.7962 DIHED = 5373.2827 1-4 NB = 1782.5400 1-4 EEL = 24269.9209 VDWAALS = 51923.8605 EELEC = -484737.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 194364.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318168.0844 EKtot = 78008.4762 EPtot = -396176.5605 BOND = 1342.4383 ANGLE = 3647.1467 DIHED = 5382.2735 1-4 NB = 1803.3606 1-4 EEL = 24391.0210 VDWAALS = 52069.5662 EELEC = -484812.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 194365.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318168.0172 EKtot = 78147.4614 EPtot = -396315.4785 BOND = 1391.5564 ANGLE = 3631.2356 DIHED = 5381.2966 1-4 NB = 1797.5407 1-4 EEL = 24322.3370 VDWAALS = 52938.1374 EELEC = -485777.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 194366.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.8366 EKtot = 78015.5292 EPtot = -396182.3657 BOND = 1423.4875 ANGLE = 3645.5319 DIHED = 5436.1568 1-4 NB = 1770.9515 1-4 EEL = 24360.4669 VDWAALS = 52865.9002 EELEC = -485684.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 194367.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318164.3063 EKtot = 78218.6171 EPtot = -396382.9233 BOND = 1413.1341 ANGLE = 3630.8409 DIHED = 5348.8966 1-4 NB = 1799.5154 1-4 EEL = 24396.5317 VDWAALS = 52787.4505 EELEC = -485759.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5493E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 194368.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318165.4663 EKtot = 78126.4874 EPtot = -396291.9537 BOND = 1374.7236 ANGLE = 3678.3099 DIHED = 5352.2882 1-4 NB = 1800.2467 1-4 EEL = 24332.0521 VDWAALS = 51965.5227 EELEC = -484795.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 194369.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318167.5493 EKtot = 78007.4569 EPtot = -396175.0062 BOND = 1414.6654 ANGLE = 3611.6971 DIHED = 5433.0263 1-4 NB = 1802.8824 1-4 EEL = 24376.8609 VDWAALS = 51820.2755 EELEC = -484634.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 194370.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.3501 EKtot = 78130.2821 EPtot = -396297.6322 BOND = 1414.7959 ANGLE = 3611.8227 DIHED = 5418.8929 1-4 NB = 1765.1559 1-4 EEL = 24303.6126 VDWAALS = 52479.4352 EELEC = -485291.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 194371.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.2229 EKtot = 78026.1148 EPtot = -396192.3377 BOND = 1398.5317 ANGLE = 3635.5162 DIHED = 5407.0880 1-4 NB = 1783.6599 1-4 EEL = 24394.2187 VDWAALS = 52794.5194 EELEC = -485605.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 194372.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318166.7624 EKtot = 78237.0227 EPtot = -396403.7850 BOND = 1371.9723 ANGLE = 3740.0455 DIHED = 5402.0247 1-4 NB = 1791.1275 1-4 EEL = 24345.0731 VDWAALS = 52831.1443 EELEC = -485885.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 194373.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318167.3428 EKtot = 78059.9867 EPtot = -396227.3295 BOND = 1381.9357 ANGLE = 3679.6741 DIHED = 5366.6957 1-4 NB = 1786.6923 1-4 EEL = 24356.2625 VDWAALS = 52490.8044 EELEC = -485289.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 194374.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318167.5998 EKtot = 78079.8900 EPtot = -396247.4898 BOND = 1394.2310 ANGLE = 3729.1552 DIHED = 5352.8649 1-4 NB = 1783.9603 1-4 EEL = 24307.7943 VDWAALS = 52250.0111 EELEC = -485065.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 194375.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318166.2637 EKtot = 77765.4338 EPtot = -395931.6975 BOND = 1438.3587 ANGLE = 3816.0262 DIHED = 5368.4777 1-4 NB = 1797.3061 1-4 EEL = 24359.7097 VDWAALS = 52276.2645 EELEC = -484987.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 194376.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318166.6647 EKtot = 78197.8522 EPtot = -396364.5169 BOND = 1407.2797 ANGLE = 3750.6299 DIHED = 5380.1402 1-4 NB = 1786.3552 1-4 EEL = 24387.5236 VDWAALS = 52888.5745 EELEC = -485965.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9826E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 194377.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318166.4668 EKtot = 78377.5391 EPtot = -396544.0059 BOND = 1363.3808 ANGLE = 3801.2855 DIHED = 5421.3050 1-4 NB = 1778.9451 1-4 EEL = 24352.2959 VDWAALS = 53064.5627 EELEC = -486325.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 194378.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318166.4775 EKtot = 77866.8496 EPtot = -396033.3271 BOND = 1336.6723 ANGLE = 3710.6445 DIHED = 5383.9591 1-4 NB = 1807.4499 1-4 EEL = 24366.9852 VDWAALS = 52408.1662 EELEC = -485047.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 194379.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318168.2123 EKtot = 78166.0195 EPtot = -396334.2318 BOND = 1393.0729 ANGLE = 3697.3650 DIHED = 5353.9594 1-4 NB = 1794.2292 1-4 EEL = 24407.8226 VDWAALS = 52413.1419 EELEC = -485393.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 194380.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318166.9473 EKtot = 78215.1958 EPtot = -396382.1432 BOND = 1369.4813 ANGLE = 3740.7112 DIHED = 5366.4946 1-4 NB = 1795.6638 1-4 EEL = 24279.5083 VDWAALS = 52269.1022 EELEC = -485203.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 194381.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318166.8657 EKtot = 78060.5272 EPtot = -396227.3930 BOND = 1397.5737 ANGLE = 3783.1504 DIHED = 5375.5805 1-4 NB = 1761.8450 1-4 EEL = 24349.7961 VDWAALS = 52747.6544 EELEC = -485642.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 194382.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318168.2649 EKtot = 78119.4502 EPtot = -396287.7151 BOND = 1377.1194 ANGLE = 3692.3597 DIHED = 5395.9531 1-4 NB = 1781.6101 1-4 EEL = 24237.1130 VDWAALS = 52483.6807 EELEC = -485255.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 194383.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -318165.9080 EKtot = 77636.5082 EPtot = -395802.4162 BOND = 1366.3066 ANGLE = 3709.3054 DIHED = 5407.8156 1-4 NB = 1775.3893 1-4 EEL = 24372.3115 VDWAALS = 52262.6436 EELEC = -484696.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 194384.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318166.3719 EKtot = 78009.5500 EPtot = -396175.9219 BOND = 1392.2604 ANGLE = 3665.7641 DIHED = 5384.0185 1-4 NB = 1803.3210 1-4 EEL = 24373.7207 VDWAALS = 52688.5183 EELEC = -485483.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 194385.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.6211 EKtot = 78131.4700 EPtot = -396299.0911 BOND = 1401.4660 ANGLE = 3708.8923 DIHED = 5387.4932 1-4 NB = 1773.5703 1-4 EEL = 24346.1937 VDWAALS = 52541.3440 EELEC = -485458.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 194386.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318165.2851 EKtot = 78374.3344 EPtot = -396539.6195 BOND = 1342.8987 ANGLE = 3724.6363 DIHED = 5393.2963 1-4 NB = 1804.5936 1-4 EEL = 24340.4206 VDWAALS = 52703.4905 EELEC = -485848.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 194387.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318164.4235 EKtot = 77870.4595 EPtot = -396034.8830 BOND = 1395.5470 ANGLE = 3723.3169 DIHED = 5424.9701 1-4 NB = 1814.6192 1-4 EEL = 24391.1549 VDWAALS = 52107.2655 EELEC = -484891.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 194388.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318167.3346 EKtot = 78287.2660 EPtot = -396454.6006 BOND = 1422.9028 ANGLE = 3722.8405 DIHED = 5381.7115 1-4 NB = 1782.6122 1-4 EEL = 24365.9981 VDWAALS = 52215.5069 EELEC = -485346.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 194389.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.7428 EKtot = 78084.3540 EPtot = -396251.0968 BOND = 1384.4580 ANGLE = 3732.0064 DIHED = 5401.6287 1-4 NB = 1801.3764 1-4 EEL = 24329.6787 VDWAALS = 52616.7241 EELEC = -485516.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 194390.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318165.4186 EKtot = 77844.4218 EPtot = -396009.8405 BOND = 1462.3168 ANGLE = 3754.5822 DIHED = 5378.2773 1-4 NB = 1781.2043 1-4 EEL = 24261.0208 VDWAALS = 52335.2140 EELEC = -484982.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 194391.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318165.9358 EKtot = 78063.1420 EPtot = -396229.0778 BOND = 1389.3986 ANGLE = 3764.9866 DIHED = 5390.4101 1-4 NB = 1788.2381 1-4 EEL = 24335.7601 VDWAALS = 52407.9677 EELEC = -485305.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 194392.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.9376 EKtot = 77954.7052 EPtot = -396121.6428 BOND = 1371.6229 ANGLE = 3668.4655 DIHED = 5371.9281 1-4 NB = 1813.4130 1-4 EEL = 24390.5102 VDWAALS = 53035.6331 EELEC = -485773.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 194393.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318168.4386 EKtot = 78176.8702 EPtot = -396345.3088 BOND = 1423.0749 ANGLE = 3681.7886 DIHED = 5377.7272 1-4 NB = 1811.6353 1-4 EEL = 24359.3671 VDWAALS = 53547.3876 EELEC = -486546.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 194394.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318165.5694 EKtot = 77947.6660 EPtot = -396113.2354 BOND = 1378.2276 ANGLE = 3796.4025 DIHED = 5367.5375 1-4 NB = 1808.9519 1-4 EEL = 24260.2731 VDWAALS = 52524.1493 EELEC = -485248.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 194395.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318166.3624 EKtot = 77929.6133 EPtot = -396095.9757 BOND = 1416.5360 ANGLE = 3751.4980 DIHED = 5368.5129 1-4 NB = 1763.3518 1-4 EEL = 24281.1847 VDWAALS = 52974.8111 EELEC = -485651.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 194396.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318167.9837 EKtot = 78189.9257 EPtot = -396357.9094 BOND = 1374.7141 ANGLE = 3770.6154 DIHED = 5405.3762 1-4 NB = 1793.4801 1-4 EEL = 24369.5242 VDWAALS = 52116.0590 EELEC = -485187.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 194397.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318167.6831 EKtot = 78202.4646 EPtot = -396370.1477 BOND = 1358.7168 ANGLE = 3746.0046 DIHED = 5410.8282 1-4 NB = 1800.4316 1-4 EEL = 24346.8166 VDWAALS = 51985.4816 EELEC = -485018.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 194398.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318166.2844 EKtot = 78279.9112 EPtot = -396446.1956 BOND = 1351.9555 ANGLE = 3762.1607 DIHED = 5408.9468 1-4 NB = 1778.3826 1-4 EEL = 24375.8411 VDWAALS = 52449.3734 EELEC = -485572.8558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 194399.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318166.0569 EKtot = 77944.7269 EPtot = -396110.7838 BOND = 1381.1693 ANGLE = 3744.5602 DIHED = 5413.3516 1-4 NB = 1795.5148 1-4 EEL = 24388.7324 VDWAALS = 52498.4046 EELEC = -485332.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 194400.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318165.6583 EKtot = 77942.7471 EPtot = -396108.4054 BOND = 1446.4612 ANGLE = 3741.8805 DIHED = 5369.1935 1-4 NB = 1770.8052 1-4 EEL = 24386.5890 VDWAALS = 52686.2938 EELEC = -485509.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 194401.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318166.5335 EKtot = 77912.8154 EPtot = -396079.3489 BOND = 1440.8590 ANGLE = 3735.1174 DIHED = 5442.8800 1-4 NB = 1778.3607 1-4 EEL = 24371.7805 VDWAALS = 52155.7592 EELEC = -485004.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 194402.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318167.4076 EKtot = 78216.0528 EPtot = -396383.4603 BOND = 1410.8088 ANGLE = 3662.9819 DIHED = 5383.9959 1-4 NB = 1813.2340 1-4 EEL = 24414.7596 VDWAALS = 52418.1711 EELEC = -485487.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 194403.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318166.7906 EKtot = 78189.2736 EPtot = -396356.0642 BOND = 1394.0882 ANGLE = 3675.0596 DIHED = 5375.7376 1-4 NB = 1784.6863 1-4 EEL = 24336.9454 VDWAALS = 52650.5948 EELEC = -485573.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 194404.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318166.4549 EKtot = 78154.0834 EPtot = -396320.5384 BOND = 1415.3774 ANGLE = 3685.0057 DIHED = 5367.4188 1-4 NB = 1767.0812 1-4 EEL = 24324.6677 VDWAALS = 51791.1942 EELEC = -484671.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 194405.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318165.8439 EKtot = 77944.4936 EPtot = -396110.3375 BOND = 1376.0910 ANGLE = 3633.5791 DIHED = 5408.1060 1-4 NB = 1803.9644 1-4 EEL = 24391.5447 VDWAALS = 52396.7907 EELEC = -485120.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 194406.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -318166.1997 EKtot = 77621.1251 EPtot = -395787.3248 BOND = 1426.6100 ANGLE = 3700.5038 DIHED = 5402.7864 1-4 NB = 1812.0482 1-4 EEL = 24349.6812 VDWAALS = 52392.0330 EELEC = -484870.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 194407.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318166.0074 EKtot = 77796.0228 EPtot = -395962.0301 BOND = 1358.5691 ANGLE = 3653.5460 DIHED = 5389.7797 1-4 NB = 1790.1182 1-4 EEL = 24375.4079 VDWAALS = 53247.0868 EELEC = -485776.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 194408.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318167.9721 EKtot = 78006.7856 EPtot = -396174.7577 BOND = 1353.6871 ANGLE = 3778.0556 DIHED = 5379.0447 1-4 NB = 1806.3324 1-4 EEL = 24319.7255 VDWAALS = 52443.3094 EELEC = -485254.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 194409.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318166.0178 EKtot = 78023.9228 EPtot = -396189.9406 BOND = 1378.0401 ANGLE = 3780.6822 DIHED = 5414.8518 1-4 NB = 1767.1369 1-4 EEL = 24337.8099 VDWAALS = 51994.0694 EELEC = -484862.5309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 194410.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318167.2549 EKtot = 78124.3799 EPtot = -396291.6348 BOND = 1436.3013 ANGLE = 3681.5827 DIHED = 5409.0026 1-4 NB = 1787.1556 1-4 EEL = 24324.7458 VDWAALS = 52411.7355 EELEC = -485342.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 194411.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318167.2416 EKtot = 78242.1587 EPtot = -396409.4003 BOND = 1342.8798 ANGLE = 3713.1626 DIHED = 5438.0519 1-4 NB = 1810.4939 1-4 EEL = 24320.5871 VDWAALS = 52312.2203 EELEC = -485346.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 194412.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318167.0711 EKtot = 78057.4651 EPtot = -396224.5362 BOND = 1404.0042 ANGLE = 3700.9336 DIHED = 5377.5490 1-4 NB = 1800.2513 1-4 EEL = 24356.8174 VDWAALS = 52518.9483 EELEC = -485383.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 194413.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318166.0565 EKtot = 78357.9677 EPtot = -396524.0242 BOND = 1358.6034 ANGLE = 3692.5032 DIHED = 5383.2493 1-4 NB = 1783.6570 1-4 EEL = 24379.9122 VDWAALS = 52761.4839 EELEC = -485883.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 194414.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318165.6669 EKtot = 77745.9852 EPtot = -395911.6521 BOND = 1363.1293 ANGLE = 3732.5317 DIHED = 5376.0723 1-4 NB = 1782.0313 1-4 EEL = 24353.0897 VDWAALS = 52185.5749 EELEC = -484704.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 194415.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318167.4288 EKtot = 78110.3069 EPtot = -396277.7357 BOND = 1341.8076 ANGLE = 3581.4416 DIHED = 5344.2146 1-4 NB = 1808.7476 1-4 EEL = 24329.0675 VDWAALS = 52428.3885 EELEC = -485111.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 194416.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318166.7601 EKtot = 78099.5469 EPtot = -396266.3069 BOND = 1459.4302 ANGLE = 3587.2450 DIHED = 5367.2524 1-4 NB = 1801.3968 1-4 EEL = 24337.0557 VDWAALS = 52392.9938 EELEC = -485211.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 194417.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318167.1941 EKtot = 78312.2257 EPtot = -396479.4198 BOND = 1394.3153 ANGLE = 3617.0967 DIHED = 5364.7963 1-4 NB = 1805.4763 1-4 EEL = 24283.5299 VDWAALS = 51750.3803 EELEC = -484695.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 194418.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318167.9261 EKtot = 78190.7247 EPtot = -396358.6508 BOND = 1336.3892 ANGLE = 3605.4523 DIHED = 5409.7684 1-4 NB = 1792.6749 1-4 EEL = 24320.7755 VDWAALS = 52344.4209 EELEC = -485168.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 194419.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318166.0153 EKtot = 78034.6048 EPtot = -396200.6202 BOND = 1437.6949 ANGLE = 3674.4063 DIHED = 5400.1922 1-4 NB = 1776.7064 1-4 EEL = 24370.0881 VDWAALS = 52273.5257 EELEC = -485133.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 194420.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318165.6068 EKtot = 77802.7499 EPtot = -395968.3567 BOND = 1381.6031 ANGLE = 3647.3918 DIHED = 5368.6782 1-4 NB = 1773.0193 1-4 EEL = 24333.0400 VDWAALS = 53042.7892 EELEC = -485514.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 194421.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318167.1056 EKtot = 77873.6557 EPtot = -396040.7613 BOND = 1417.8076 ANGLE = 3641.1618 DIHED = 5412.5984 1-4 NB = 1796.7519 1-4 EEL = 24384.8666 VDWAALS = 52316.6162 EELEC = -485010.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 194422.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318167.1246 EKtot = 78265.7293 EPtot = -396432.8540 BOND = 1355.5677 ANGLE = 3724.3897 DIHED = 5421.8781 1-4 NB = 1772.2652 1-4 EEL = 24295.8256 VDWAALS = 52692.5265 EELEC = -485695.3068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 194423.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318165.9592 EKtot = 78259.0084 EPtot = -396424.9676 BOND = 1382.3452 ANGLE = 3699.6637 DIHED = 5414.0673 1-4 NB = 1802.0783 1-4 EEL = 24386.9677 VDWAALS = 52744.7338 EELEC = -485854.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 194424.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318165.9409 EKtot = 77817.5159 EPtot = -395983.4567 BOND = 1374.2791 ANGLE = 3753.6008 DIHED = 5393.9090 1-4 NB = 1780.6514 1-4 EEL = 24309.8608 VDWAALS = 52345.8373 EELEC = -484941.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 194425.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.1609 EKtot = 78082.1982 EPtot = -396249.3591 BOND = 1419.2885 ANGLE = 3700.1434 DIHED = 5410.5774 1-4 NB = 1766.4137 1-4 EEL = 24298.8397 VDWAALS = 52459.4883 EELEC = -485304.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 194426.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318167.2636 EKtot = 78112.1962 EPtot = -396279.4598 BOND = 1397.3453 ANGLE = 3717.2582 DIHED = 5376.4907 1-4 NB = 1784.8957 1-4 EEL = 24348.2250 VDWAALS = 52408.8028 EELEC = -485312.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 194427.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318168.3855 EKtot = 78224.0861 EPtot = -396392.4716 BOND = 1377.2377 ANGLE = 3630.2691 DIHED = 5411.1194 1-4 NB = 1795.3345 1-4 EEL = 24332.2391 VDWAALS = 53178.6877 EELEC = -486117.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 194428.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318167.3454 EKtot = 77951.9738 EPtot = -396119.3192 BOND = 1353.4556 ANGLE = 3732.1343 DIHED = 5387.8067 1-4 NB = 1791.6136 1-4 EEL = 24296.7344 VDWAALS = 51754.1808 EELEC = -484435.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 194429.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318165.0182 EKtot = 78008.0611 EPtot = -396173.0793 BOND = 1384.4826 ANGLE = 3700.5772 DIHED = 5361.6349 1-4 NB = 1790.6982 1-4 EEL = 24288.7308 VDWAALS = 52411.8371 EELEC = -485111.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 194430.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318166.7908 EKtot = 78328.5978 EPtot = -396495.3886 BOND = 1346.9379 ANGLE = 3725.6884 DIHED = 5409.3750 1-4 NB = 1826.4929 1-4 EEL = 24362.0633 VDWAALS = 52280.9461 EELEC = -485446.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 194431.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318167.7206 EKtot = 77987.5564 EPtot = -396155.2770 BOND = 1376.8982 ANGLE = 3632.4155 DIHED = 5431.5050 1-4 NB = 1779.0234 1-4 EEL = 24303.8588 VDWAALS = 52052.3858 EELEC = -484731.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 194432.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318167.3241 EKtot = 78160.0319 EPtot = -396327.3560 BOND = 1361.6818 ANGLE = 3734.5357 DIHED = 5386.7475 1-4 NB = 1779.8951 1-4 EEL = 24326.6210 VDWAALS = 52146.8972 EELEC = -485063.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 194433.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318167.0295 EKtot = 77952.3843 EPtot = -396119.4139 BOND = 1404.5049 ANGLE = 3630.2785 DIHED = 5364.9378 1-4 NB = 1794.0033 1-4 EEL = 24354.6272 VDWAALS = 52514.8637 EELEC = -485182.6293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 194434.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318166.4806 EKtot = 77964.8066 EPtot = -396131.2872 BOND = 1385.8557 ANGLE = 3650.1895 DIHED = 5391.8736 1-4 NB = 1784.9607 1-4 EEL = 24358.8267 VDWAALS = 52409.4751 EELEC = -485112.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 194435.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318165.9458 EKtot = 77872.3442 EPtot = -396038.2900 BOND = 1349.5793 ANGLE = 3662.3294 DIHED = 5404.9199 1-4 NB = 1792.2851 1-4 EEL = 24353.1224 VDWAALS = 52457.8525 EELEC = -485058.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 194436.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.7068 EKtot = 78058.1377 EPtot = -396224.8446 BOND = 1354.3932 ANGLE = 3630.2429 DIHED = 5390.6714 1-4 NB = 1799.0267 1-4 EEL = 24413.6480 VDWAALS = 52327.2770 EELEC = -485140.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 194437.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318167.3035 EKtot = 78128.3155 EPtot = -396295.6191 BOND = 1401.7598 ANGLE = 3637.7513 DIHED = 5352.5279 1-4 NB = 1798.4741 1-4 EEL = 24347.8907 VDWAALS = 52070.3750 EELEC = -484904.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 194438.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318167.2339 EKtot = 78069.4699 EPtot = -396236.7038 BOND = 1430.4394 ANGLE = 3667.1984 DIHED = 5378.6569 1-4 NB = 1772.7670 1-4 EEL = 24330.5538 VDWAALS = 52129.7194 EELEC = -484946.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 194439.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318167.2807 EKtot = 77949.8668 EPtot = -396117.1475 BOND = 1380.4246 ANGLE = 3608.1539 DIHED = 5404.1916 1-4 NB = 1799.1263 1-4 EEL = 24385.2619 VDWAALS = 52299.8023 EELEC = -484994.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 194440.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318166.6182 EKtot = 77967.5718 EPtot = -396134.1900 BOND = 1416.4247 ANGLE = 3661.7452 DIHED = 5360.8891 1-4 NB = 1778.0445 1-4 EEL = 24351.1108 VDWAALS = 52301.8833 EELEC = -485004.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 194441.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.8127 EKtot = 78027.3598 EPtot = -396194.1725 BOND = 1418.8927 ANGLE = 3659.6580 DIHED = 5399.3063 1-4 NB = 1771.4328 1-4 EEL = 24369.2749 VDWAALS = 52824.6661 EELEC = -485637.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 194442.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318167.5318 EKtot = 77960.8694 EPtot = -396128.4012 BOND = 1377.5244 ANGLE = 3729.6970 DIHED = 5445.3584 1-4 NB = 1794.4834 1-4 EEL = 24325.1803 VDWAALS = 52799.1918 EELEC = -485599.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 194443.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.1771 EKtot = 78098.4873 EPtot = -396265.6644 BOND = 1403.5182 ANGLE = 3652.0809 DIHED = 5400.2994 1-4 NB = 1788.7088 1-4 EEL = 24390.9874 VDWAALS = 52679.9260 EELEC = -485581.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 194444.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318168.0477 EKtot = 77982.4033 EPtot = -396150.4510 BOND = 1373.5546 ANGLE = 3643.8180 DIHED = 5374.2650 1-4 NB = 1796.5637 1-4 EEL = 24406.1818 VDWAALS = 52237.5361 EELEC = -484982.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 194445.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318167.6812 EKtot = 77988.3996 EPtot = -396156.0808 BOND = 1367.4802 ANGLE = 3699.4623 DIHED = 5386.3302 1-4 NB = 1795.1066 1-4 EEL = 24360.8098 VDWAALS = 52492.4193 EELEC = -485257.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 194446.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318166.1077 EKtot = 77915.1564 EPtot = -396081.2641 BOND = 1377.2433 ANGLE = 3664.9128 DIHED = 5362.8171 1-4 NB = 1775.8589 1-4 EEL = 24432.8462 VDWAALS = 52616.6120 EELEC = -485311.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 194447.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.1331 EKtot = 78269.0253 EPtot = -396436.1584 BOND = 1362.5382 ANGLE = 3756.7648 DIHED = 5424.5203 1-4 NB = 1777.8635 1-4 EEL = 24335.7756 VDWAALS = 52180.7101 EELEC = -485274.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 194448.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318167.4692 EKtot = 78023.7572 EPtot = -396191.2264 BOND = 1395.6629 ANGLE = 3716.9462 DIHED = 5420.9423 1-4 NB = 1777.3701 1-4 EEL = 24304.9631 VDWAALS = 52647.5575 EELEC = -485454.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 194449.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -318166.6657 EKtot = 77689.3602 EPtot = -395856.0258 BOND = 1435.6073 ANGLE = 3637.8066 DIHED = 5353.4085 1-4 NB = 1796.5049 1-4 EEL = 24393.8857 VDWAALS = 52002.8773 EELEC = -484476.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 194450.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318167.6816 EKtot = 78128.6792 EPtot = -396296.3607 BOND = 1409.9488 ANGLE = 3724.7337 DIHED = 5372.4878 1-4 NB = 1783.8856 1-4 EEL = 24348.6810 VDWAALS = 52516.5591 EELEC = -485452.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 194451.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318167.6416 EKtot = 78178.5819 EPtot = -396346.2235 BOND = 1468.2754 ANGLE = 3703.2668 DIHED = 5412.8272 1-4 NB = 1794.1578 1-4 EEL = 24375.1667 VDWAALS = 52675.5361 EELEC = -485775.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 194452.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.2682 EKtot = 78070.8200 EPtot = -396237.0882 BOND = 1441.4490 ANGLE = 3702.3393 DIHED = 5412.3074 1-4 NB = 1802.6824 1-4 EEL = 24373.2006 VDWAALS = 52805.7640 EELEC = -485774.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 194453.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318168.9581 EKtot = 78419.0703 EPtot = -396588.0284 BOND = 1355.3949 ANGLE = 3665.6875 DIHED = 5374.2483 1-4 NB = 1790.7094 1-4 EEL = 24352.3331 VDWAALS = 52575.1088 EELEC = -485701.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 194454.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318166.4445 EKtot = 78284.1131 EPtot = -396450.5576 BOND = 1394.9918 ANGLE = 3649.5170 DIHED = 5363.1146 1-4 NB = 1794.7648 1-4 EEL = 24405.6673 VDWAALS = 52807.6515 EELEC = -485866.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 194455.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.3371 EKtot = 78096.1696 EPtot = -396262.5067 BOND = 1378.1791 ANGLE = 3714.9218 DIHED = 5379.6525 1-4 NB = 1770.2150 1-4 EEL = 24365.5799 VDWAALS = 52377.4240 EELEC = -485248.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 194456.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318166.7379 EKtot = 77882.2228 EPtot = -396048.9607 BOND = 1434.6702 ANGLE = 3730.8108 DIHED = 5381.2092 1-4 NB = 1777.9198 1-4 EEL = 24330.2594 VDWAALS = 52611.2102 EELEC = -485315.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 194457.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318167.0426 EKtot = 78039.0300 EPtot = -396206.0726 BOND = 1332.8222 ANGLE = 3732.2162 DIHED = 5377.0387 1-4 NB = 1815.5154 1-4 EEL = 24339.8279 VDWAALS = 52768.7230 EELEC = -485572.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 194458.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318167.4878 EKtot = 77925.5503 EPtot = -396093.0380 BOND = 1363.4956 ANGLE = 3657.2391 DIHED = 5424.8652 1-4 NB = 1788.2929 1-4 EEL = 24320.3719 VDWAALS = 51970.0687 EELEC = -484617.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 194459.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318165.3038 EKtot = 78097.8578 EPtot = -396263.1616 BOND = 1382.6563 ANGLE = 3721.6536 DIHED = 5383.5473 1-4 NB = 1779.0074 1-4 EEL = 24286.1772 VDWAALS = 52259.9447 EELEC = -485076.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 194460.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.4174 EKtot = 78084.6399 EPtot = -396251.0573 BOND = 1397.7746 ANGLE = 3691.8958 DIHED = 5323.7236 1-4 NB = 1810.5031 1-4 EEL = 24341.6455 VDWAALS = 52724.4201 EELEC = -485541.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 194461.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318167.2341 EKtot = 78125.9131 EPtot = -396293.1472 BOND = 1435.0390 ANGLE = 3621.2797 DIHED = 5361.3307 1-4 NB = 1792.0342 1-4 EEL = 24345.3751 VDWAALS = 52553.4579 EELEC = -485401.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 194462.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318165.2774 EKtot = 77807.1679 EPtot = -395972.4453 BOND = 1379.1834 ANGLE = 3732.5889 DIHED = 5349.6786 1-4 NB = 1780.8021 1-4 EEL = 24350.7123 VDWAALS = 52328.9374 EELEC = -484894.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 194463.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.5896 EKtot = 78081.2640 EPtot = -396247.8536 BOND = 1333.6003 ANGLE = 3722.8100 DIHED = 5342.9234 1-4 NB = 1800.5303 1-4 EEL = 24334.2071 VDWAALS = 52246.3901 EELEC = -485028.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 194464.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318168.3620 EKtot = 78200.5438 EPtot = -396368.9059 BOND = 1376.0196 ANGLE = 3674.3335 DIHED = 5360.9263 1-4 NB = 1768.5169 1-4 EEL = 24296.6698 VDWAALS = 52580.6104 EELEC = -485425.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 194465.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318167.2142 EKtot = 78163.2820 EPtot = -396330.4962 BOND = 1395.4794 ANGLE = 3709.3446 DIHED = 5420.8938 1-4 NB = 1778.7911 1-4 EEL = 24384.4067 VDWAALS = 52416.8663 EELEC = -485436.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 194466.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318167.5512 EKtot = 78327.6827 EPtot = -396495.2340 BOND = 1412.2042 ANGLE = 3665.1041 DIHED = 5413.5610 1-4 NB = 1788.7744 1-4 EEL = 24376.2508 VDWAALS = 52692.4329 EELEC = -485843.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 194467.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318165.4039 EKtot = 78225.3380 EPtot = -396390.7419 BOND = 1403.0776 ANGLE = 3660.8610 DIHED = 5398.3951 1-4 NB = 1793.5350 1-4 EEL = 24396.0311 VDWAALS = 52272.1106 EELEC = -485314.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 194468.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318166.2352 EKtot = 78095.3434 EPtot = -396261.5786 BOND = 1408.5819 ANGLE = 3651.6829 DIHED = 5369.1887 1-4 NB = 1801.0751 1-4 EEL = 24328.0328 VDWAALS = 52293.9594 EELEC = -485114.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 194469.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.1987 EKtot = 78229.0766 EPtot = -396396.2753 BOND = 1421.7511 ANGLE = 3649.9736 DIHED = 5339.2687 1-4 NB = 1799.1802 1-4 EEL = 24332.4234 VDWAALS = 52464.2607 EELEC = -485403.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 194470.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318167.9756 EKtot = 77910.5278 EPtot = -396078.5034 BOND = 1376.1069 ANGLE = 3745.3148 DIHED = 5405.6284 1-4 NB = 1783.3515 1-4 EEL = 24391.2926 VDWAALS = 52149.8588 EELEC = -484930.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 194471.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318165.4120 EKtot = 77923.4277 EPtot = -396088.8397 BOND = 1397.9301 ANGLE = 3788.7757 DIHED = 5375.7200 1-4 NB = 1775.6650 1-4 EEL = 24327.9701 VDWAALS = 52072.0111 EELEC = -484826.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 194472.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318168.1657 EKtot = 78109.6595 EPtot = -396277.8252 BOND = 1373.3304 ANGLE = 3702.5783 DIHED = 5382.4331 1-4 NB = 1799.0743 1-4 EEL = 24363.2452 VDWAALS = 52921.5566 EELEC = -485820.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 194473.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318167.5297 EKtot = 78199.4705 EPtot = -396367.0002 BOND = 1416.7070 ANGLE = 3705.3555 DIHED = 5398.6601 1-4 NB = 1789.6052 1-4 EEL = 24325.6493 VDWAALS = 52740.6751 EELEC = -485743.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 194474.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318167.1375 EKtot = 78056.1497 EPtot = -396223.2872 BOND = 1349.4659 ANGLE = 3706.3404 DIHED = 5392.8054 1-4 NB = 1788.0069 1-4 EEL = 24410.4821 VDWAALS = 52625.4267 EELEC = -485495.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 194475.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318166.8893 EKtot = 77740.4611 EPtot = -395907.3503 BOND = 1422.0708 ANGLE = 3726.6686 DIHED = 5368.5154 1-4 NB = 1769.3236 1-4 EEL = 24348.6285 VDWAALS = 52161.7601 EELEC = -484704.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 194476.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318168.5643 EKtot = 78385.5509 EPtot = -396554.1153 BOND = 1389.1890 ANGLE = 3663.3350 DIHED = 5407.1891 1-4 NB = 1798.3144 1-4 EEL = 24277.3945 VDWAALS = 52435.8226 EELEC = -485525.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 194477.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318169.3621 EKtot = 78119.9793 EPtot = -396289.3414 BOND = 1326.3305 ANGLE = 3630.1643 DIHED = 5392.2405 1-4 NB = 1800.4918 1-4 EEL = 24361.8015 VDWAALS = 52763.3001 EELEC = -485563.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 194478.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318167.5984 EKtot = 78058.0877 EPtot = -396225.6862 BOND = 1379.5835 ANGLE = 3663.9265 DIHED = 5354.4098 1-4 NB = 1777.5316 1-4 EEL = 24338.6229 VDWAALS = 52495.6560 EELEC = -485235.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 194479.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318166.2665 EKtot = 77987.7835 EPtot = -396154.0500 BOND = 1371.4311 ANGLE = 3632.8476 DIHED = 5396.1425 1-4 NB = 1775.2926 1-4 EEL = 24327.9727 VDWAALS = 52433.6348 EELEC = -485091.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 194480.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318166.9281 EKtot = 78299.6148 EPtot = -396466.5428 BOND = 1371.2733 ANGLE = 3694.1540 DIHED = 5391.4984 1-4 NB = 1801.7226 1-4 EEL = 24338.1071 VDWAALS = 52688.8080 EELEC = -485752.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 194481.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318166.7798 EKtot = 78127.1023 EPtot = -396293.8822 BOND = 1409.5568 ANGLE = 3610.7644 DIHED = 5374.5515 1-4 NB = 1787.4610 1-4 EEL = 24401.5239 VDWAALS = 52438.7089 EELEC = -485316.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 194482.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = -318167.0629 EKtot = 77615.9370 EPtot = -395782.9999 BOND = 1400.6054 ANGLE = 3639.6345 DIHED = 5361.6783 1-4 NB = 1773.9935 1-4 EEL = 24296.1986 VDWAALS = 52418.1856 EELEC = -484673.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 194483.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318168.1507 EKtot = 78338.4275 EPtot = -396506.5783 BOND = 1358.2331 ANGLE = 3681.9174 DIHED = 5390.0177 1-4 NB = 1766.4759 1-4 EEL = 24286.7930 VDWAALS = 52304.4035 EELEC = -485294.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 194484.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318165.6983 EKtot = 77936.4070 EPtot = -396102.1053 BOND = 1383.6746 ANGLE = 3699.8820 DIHED = 5413.0941 1-4 NB = 1779.5675 1-4 EEL = 24304.8400 VDWAALS = 52762.3087 EELEC = -485445.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5747E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 194485.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318168.0844 EKtot = 78018.3003 EPtot = -396186.3847 BOND = 1389.2793 ANGLE = 3694.0307 DIHED = 5370.2376 1-4 NB = 1782.1733 1-4 EEL = 24334.9641 VDWAALS = 52012.3328 EELEC = -484769.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 194486.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318166.3739 EKtot = 78260.2272 EPtot = -396426.6010 BOND = 1472.9170 ANGLE = 3695.7879 DIHED = 5356.4812 1-4 NB = 1739.1747 1-4 EEL = 24316.6559 VDWAALS = 52728.9616 EELEC = -485736.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 194487.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318166.8140 EKtot = 78376.6124 EPtot = -396543.4264 BOND = 1326.0854 ANGLE = 3785.7608 DIHED = 5433.0823 1-4 NB = 1774.7809 1-4 EEL = 24367.4952 VDWAALS = 52391.2346 EELEC = -485621.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 194488.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318167.0177 EKtot = 77831.2398 EPtot = -395998.2575 BOND = 1371.9034 ANGLE = 3682.1287 DIHED = 5390.9116 1-4 NB = 1785.2607 1-4 EEL = 24403.5449 VDWAALS = 51865.6410 EELEC = -484497.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 194489.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318167.3264 EKtot = 77905.7675 EPtot = -396073.0939 BOND = 1422.8019 ANGLE = 3654.0516 DIHED = 5442.9776 1-4 NB = 1803.0971 1-4 EEL = 24401.2917 VDWAALS = 52521.5876 EELEC = -485318.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 194490.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318168.0368 EKtot = 77976.7642 EPtot = -396144.8010 BOND = 1385.0856 ANGLE = 3699.7237 DIHED = 5400.8474 1-4 NB = 1796.9941 1-4 EEL = 24324.7951 VDWAALS = 52749.3668 EELEC = -485501.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3326E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 194491.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318168.6680 EKtot = 78055.9476 EPtot = -396224.6156 BOND = 1387.7442 ANGLE = 3675.7562 DIHED = 5431.3781 1-4 NB = 1812.0013 1-4 EEL = 24346.7140 VDWAALS = 52547.3349 EELEC = -485425.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 194492.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318167.0192 EKtot = 78277.6509 EPtot = -396444.6701 BOND = 1360.2983 ANGLE = 3728.6261 DIHED = 5367.5515 1-4 NB = 1786.8472 1-4 EEL = 24376.4592 VDWAALS = 52880.3171 EELEC = -485944.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 194493.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318167.7042 EKtot = 78151.0281 EPtot = -396318.7323 BOND = 1408.5803 ANGLE = 3713.0029 DIHED = 5407.8979 1-4 NB = 1785.4557 1-4 EEL = 24330.6641 VDWAALS = 52582.5424 EELEC = -485546.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 194494.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -318166.1898 EKtot = 77684.8508 EPtot = -395851.0406 BOND = 1407.0179 ANGLE = 3652.7952 DIHED = 5396.8572 1-4 NB = 1846.4573 1-4 EEL = 24361.2847 VDWAALS = 52555.8325 EELEC = -485071.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 194495.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.2906 EKtot = 78080.6351 EPtot = -396247.9257 BOND = 1385.1843 ANGLE = 3657.9478 DIHED = 5395.8318 1-4 NB = 1814.7365 1-4 EEL = 24363.6775 VDWAALS = 52013.1938 EELEC = -484878.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 194496.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318166.6373 EKtot = 77970.4180 EPtot = -396137.0553 BOND = 1343.9462 ANGLE = 3609.8585 DIHED = 5427.7389 1-4 NB = 1818.7035 1-4 EEL = 24359.1171 VDWAALS = 52517.9511 EELEC = -485214.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 194497.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318166.4911 EKtot = 77967.9289 EPtot = -396134.4201 BOND = 1369.6254 ANGLE = 3629.8249 DIHED = 5435.6381 1-4 NB = 1776.8419 1-4 EEL = 24387.5045 VDWAALS = 51664.4740 EELEC = -484398.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 194498.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.7512 EKtot = 78019.6861 EPtot = -396186.4374 BOND = 1412.4899 ANGLE = 3649.5930 DIHED = 5396.7555 1-4 NB = 1817.5030 1-4 EEL = 24320.8640 VDWAALS = 51952.4273 EELEC = -484736.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 194499.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318167.9011 EKtot = 78177.5227 EPtot = -396345.4239 BOND = 1343.6274 ANGLE = 3607.1390 DIHED = 5373.0646 1-4 NB = 1821.7402 1-4 EEL = 24419.0107 VDWAALS = 52335.3753 EELEC = -485245.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 194500.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318166.8330 EKtot = 78264.3153 EPtot = -396431.1482 BOND = 1362.1637 ANGLE = 3670.8422 DIHED = 5400.1053 1-4 NB = 1780.5652 1-4 EEL = 24324.8160 VDWAALS = 52808.5444 EELEC = -485778.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 194501.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318166.7486 EKtot = 78123.4806 EPtot = -396290.2293 BOND = 1379.7143 ANGLE = 3715.2480 DIHED = 5405.7728 1-4 NB = 1803.0105 1-4 EEL = 24311.8107 VDWAALS = 52529.8220 EELEC = -485435.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 194502.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318165.3554 EKtot = 78020.7238 EPtot = -396186.0792 BOND = 1417.7949 ANGLE = 3752.7265 DIHED = 5355.4144 1-4 NB = 1798.5979 1-4 EEL = 24344.9622 VDWAALS = 53155.6502 EELEC = -486011.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 194503.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318165.3940 EKtot = 77838.7827 EPtot = -396004.1767 BOND = 1405.9195 ANGLE = 3749.3605 DIHED = 5362.8049 1-4 NB = 1806.7375 1-4 EEL = 24379.4441 VDWAALS = 52307.2854 EELEC = -485015.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 194504.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318165.2712 EKtot = 77714.5524 EPtot = -395879.8236 BOND = 1375.4183 ANGLE = 3687.2200 DIHED = 5396.8919 1-4 NB = 1801.7771 1-4 EEL = 24392.5118 VDWAALS = 51879.6801 EELEC = -484413.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 194505.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318167.6274 EKtot = 78092.0741 EPtot = -396259.7015 BOND = 1461.5575 ANGLE = 3699.9065 DIHED = 5417.5328 1-4 NB = 1810.2801 1-4 EEL = 24329.4036 VDWAALS = 52530.8660 EELEC = -485509.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 194506.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318167.3728 EKtot = 78481.8676 EPtot = -396649.2404 BOND = 1410.3025 ANGLE = 3717.5884 DIHED = 5427.6044 1-4 NB = 1783.4448 1-4 EEL = 24355.9958 VDWAALS = 52233.3014 EELEC = -485577.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 194507.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318168.0811 EKtot = 77929.0081 EPtot = -396097.0892 BOND = 1378.0407 ANGLE = 3758.4211 DIHED = 5444.1697 1-4 NB = 1809.0504 1-4 EEL = 24354.2405 VDWAALS = 52161.0855 EELEC = -485002.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 194508.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318165.3782 EKtot = 77715.3262 EPtot = -395880.7044 BOND = 1462.6045 ANGLE = 3771.4509 DIHED = 5370.2886 1-4 NB = 1797.9105 1-4 EEL = 24422.3737 VDWAALS = 52791.6752 EELEC = -485497.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 194509.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318165.2449 EKtot = 77921.0726 EPtot = -396086.3174 BOND = 1446.1880 ANGLE = 3784.3700 DIHED = 5388.3810 1-4 NB = 1780.5691 1-4 EEL = 24364.5965 VDWAALS = 52433.1204 EELEC = -485283.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 194510.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318164.9116 EKtot = 78226.1041 EPtot = -396391.0157 BOND = 1437.0449 ANGLE = 3710.5731 DIHED = 5404.4826 1-4 NB = 1796.1486 1-4 EEL = 24327.9413 VDWAALS = 51629.8320 EELEC = -484697.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 194511.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318167.9596 EKtot = 78025.5528 EPtot = -396193.5124 BOND = 1411.7961 ANGLE = 3676.9349 DIHED = 5370.6478 1-4 NB = 1804.9444 1-4 EEL = 24426.3717 VDWAALS = 52600.2304 EELEC = -485484.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 194512.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318166.0427 EKtot = 78243.0892 EPtot = -396409.1319 BOND = 1428.5948 ANGLE = 3759.9503 DIHED = 5375.5663 1-4 NB = 1807.9441 1-4 EEL = 24358.5557 VDWAALS = 52427.8661 EELEC = -485567.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 194513.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -318167.0699 EKtot = 78705.1014 EPtot = -396872.1713 BOND = 1377.8000 ANGLE = 3728.8710 DIHED = 5392.1248 1-4 NB = 1805.1358 1-4 EEL = 24393.2313 VDWAALS = 52237.0925 EELEC = -485806.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 194514.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318166.8472 EKtot = 78228.7121 EPtot = -396395.5593 BOND = 1409.3237 ANGLE = 3679.2714 DIHED = 5405.8277 1-4 NB = 1815.4485 1-4 EEL = 24333.7212 VDWAALS = 52476.9633 EELEC = -485516.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 194515.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318164.9499 EKtot = 77843.7587 EPtot = -396008.7086 BOND = 1385.2224 ANGLE = 3706.6718 DIHED = 5379.6290 1-4 NB = 1818.9824 1-4 EEL = 24351.7669 VDWAALS = 52118.5199 EELEC = -484769.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 194516.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.9186 EKtot = 78113.6164 EPtot = -396280.5350 BOND = 1406.1307 ANGLE = 3684.9947 DIHED = 5375.5293 1-4 NB = 1796.7425 1-4 EEL = 24388.7179 VDWAALS = 52467.9200 EELEC = -485400.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 194517.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.6271 EKtot = 78152.5929 EPtot = -396319.2200 BOND = 1446.3477 ANGLE = 3734.4408 DIHED = 5382.9429 1-4 NB = 1749.5771 1-4 EEL = 24245.2332 VDWAALS = 52289.7920 EELEC = -485167.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 194518.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318166.1760 EKtot = 78005.4724 EPtot = -396171.6484 BOND = 1384.3920 ANGLE = 3639.6959 DIHED = 5441.0007 1-4 NB = 1798.9719 1-4 EEL = 24447.0290 VDWAALS = 52611.5057 EELEC = -485494.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 194519.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318168.4729 EKtot = 78219.3346 EPtot = -396387.8074 BOND = 1376.7493 ANGLE = 3672.1811 DIHED = 5347.7080 1-4 NB = 1822.2542 1-4 EEL = 24352.6795 VDWAALS = 52387.0820 EELEC = -485346.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 194520.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318166.0569 EKtot = 77698.0897 EPtot = -395864.1466 BOND = 1396.3486 ANGLE = 3729.1115 DIHED = 5380.9270 1-4 NB = 1801.0340 1-4 EEL = 24423.5160 VDWAALS = 52066.6467 EELEC = -484661.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 194521.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318167.3190 EKtot = 77968.5399 EPtot = -396135.8589 BOND = 1410.5120 ANGLE = 3734.4202 DIHED = 5359.7705 1-4 NB = 1791.7330 1-4 EEL = 24350.5586 VDWAALS = 52441.1566 EELEC = -485224.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 194522.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318166.0617 EKtot = 77645.3918 EPtot = -395811.4535 BOND = 1385.6783 ANGLE = 3704.0254 DIHED = 5393.5054 1-4 NB = 1794.1436 1-4 EEL = 24394.8549 VDWAALS = 52745.2306 EELEC = -485228.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 194523.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318168.2700 EKtot = 78365.1065 EPtot = -396533.3764 BOND = 1384.3998 ANGLE = 3647.9414 DIHED = 5395.1689 1-4 NB = 1758.0458 1-4 EEL = 24319.0664 VDWAALS = 52557.8343 EELEC = -485595.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 194524.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318168.2642 EKtot = 78451.5426 EPtot = -396619.8069 BOND = 1387.0946 ANGLE = 3666.4497 DIHED = 5377.2476 1-4 NB = 1790.4793 1-4 EEL = 24376.7412 VDWAALS = 52654.5658 EELEC = -485872.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 194525.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318164.7808 EKtot = 77957.4418 EPtot = -396122.2226 BOND = 1404.0337 ANGLE = 3730.8511 DIHED = 5385.8340 1-4 NB = 1771.7480 1-4 EEL = 24337.8539 VDWAALS = 52558.6598 EELEC = -485311.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 194526.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318167.3940 EKtot = 78343.0919 EPtot = -396510.4859 BOND = 1401.8628 ANGLE = 3691.0627 DIHED = 5398.5007 1-4 NB = 1816.9942 1-4 EEL = 24388.2922 VDWAALS = 52583.2144 EELEC = -485790.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 194527.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318165.5461 EKtot = 77816.9578 EPtot = -395982.5039 BOND = 1369.9051 ANGLE = 3687.7615 DIHED = 5365.7838 1-4 NB = 1815.9897 1-4 EEL = 24355.6456 VDWAALS = 52124.1792 EELEC = -484701.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 194528.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318167.1392 EKtot = 78056.3239 EPtot = -396223.4631 BOND = 1382.0291 ANGLE = 3741.9344 DIHED = 5392.7362 1-4 NB = 1796.0345 1-4 EEL = 24280.2887 VDWAALS = 51935.1470 EELEC = -484751.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 194529.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318166.7208 EKtot = 77881.8257 EPtot = -396048.5466 BOND = 1422.8248 ANGLE = 3670.1965 DIHED = 5350.5842 1-4 NB = 1786.2278 1-4 EEL = 24370.4870 VDWAALS = 52362.5115 EELEC = -485011.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 194530.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318168.3003 EKtot = 78019.0523 EPtot = -396187.3526 BOND = 1354.9031 ANGLE = 3688.9927 DIHED = 5372.5047 1-4 NB = 1795.0287 1-4 EEL = 24400.2343 VDWAALS = 52135.9416 EELEC = -484934.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 194531.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318167.3200 EKtot = 78381.9386 EPtot = -396549.2586 BOND = 1371.2220 ANGLE = 3683.2381 DIHED = 5375.5382 1-4 NB = 1788.4849 1-4 EEL = 24347.2411 VDWAALS = 52404.1905 EELEC = -485519.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 194532.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318166.8413 EKtot = 78243.8065 EPtot = -396410.6477 BOND = 1446.7175 ANGLE = 3678.9354 DIHED = 5398.3143 1-4 NB = 1766.8817 1-4 EEL = 24324.0077 VDWAALS = 52900.5392 EELEC = -485926.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 194533.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.0790 EKtot = 78056.3895 EPtot = -396222.4684 BOND = 1375.9656 ANGLE = 3673.2004 DIHED = 5381.8985 1-4 NB = 1796.3285 1-4 EEL = 24369.9638 VDWAALS = 52783.4892 EELEC = -485603.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 194534.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318168.0944 EKtot = 78128.2907 EPtot = -396296.3851 BOND = 1355.4865 ANGLE = 3687.3167 DIHED = 5394.3482 1-4 NB = 1794.4668 1-4 EEL = 24373.2037 VDWAALS = 52663.2343 EELEC = -485564.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 194535.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318168.3896 EKtot = 78149.0384 EPtot = -396317.4280 BOND = 1362.0617 ANGLE = 3548.7775 DIHED = 5393.0881 1-4 NB = 1790.0973 1-4 EEL = 24432.1341 VDWAALS = 52239.9773 EELEC = -485083.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 194536.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318165.8878 EKtot = 77967.3941 EPtot = -396133.2819 BOND = 1407.5388 ANGLE = 3688.9897 DIHED = 5371.0372 1-4 NB = 1767.0040 1-4 EEL = 24294.0833 VDWAALS = 52832.8158 EELEC = -485494.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 194537.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318164.8799 EKtot = 77854.8192 EPtot = -396019.6990 BOND = 1388.6735 ANGLE = 3726.8370 DIHED = 5390.9750 1-4 NB = 1797.3898 1-4 EEL = 24308.8671 VDWAALS = 52071.3827 EELEC = -484703.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 194538.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318167.8805 EKtot = 78400.3152 EPtot = -396568.1958 BOND = 1385.6292 ANGLE = 3643.3912 DIHED = 5383.4838 1-4 NB = 1782.6238 1-4 EEL = 24317.0353 VDWAALS = 52637.6674 EELEC = -485718.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 194539.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.6526 EKtot = 78037.8301 EPtot = -396204.4827 BOND = 1382.0835 ANGLE = 3639.4482 DIHED = 5385.5720 1-4 NB = 1817.3276 1-4 EEL = 24378.4394 VDWAALS = 52845.8282 EELEC = -485653.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 194540.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318167.8311 EKtot = 78165.3577 EPtot = -396333.1888 BOND = 1311.8029 ANGLE = 3651.8904 DIHED = 5392.8616 1-4 NB = 1803.8918 1-4 EEL = 24376.6174 VDWAALS = 52545.6770 EELEC = -485415.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 194541.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318166.7509 EKtot = 78331.0010 EPtot = -396497.7519 BOND = 1457.2491 ANGLE = 3713.9123 DIHED = 5386.1233 1-4 NB = 1801.3443 1-4 EEL = 24393.8530 VDWAALS = 52679.1402 EELEC = -485929.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 194542.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318168.6563 EKtot = 78254.4256 EPtot = -396423.0820 BOND = 1359.8418 ANGLE = 3728.9732 DIHED = 5421.7073 1-4 NB = 1814.8461 1-4 EEL = 24325.1625 VDWAALS = 51914.4551 EELEC = -484988.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 194543.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318167.2491 EKtot = 78219.5926 EPtot = -396386.8417 BOND = 1402.7375 ANGLE = 3712.0885 DIHED = 5430.3402 1-4 NB = 1815.6090 1-4 EEL = 24371.7963 VDWAALS = 52625.6910 EELEC = -485745.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 194544.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318168.5810 EKtot = 78293.7699 EPtot = -396462.3509 BOND = 1449.5936 ANGLE = 3757.8659 DIHED = 5360.1388 1-4 NB = 1789.3262 1-4 EEL = 24314.5556 VDWAALS = 51911.1829 EELEC = -485045.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 194545.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318166.0958 EKtot = 78030.9203 EPtot = -396197.0161 BOND = 1417.6440 ANGLE = 3764.3087 DIHED = 5409.3505 1-4 NB = 1773.3901 1-4 EEL = 24343.0023 VDWAALS = 52395.8597 EELEC = -485300.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 194546.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.3644 EKtot = 78084.0314 EPtot = -396250.3958 BOND = 1394.2124 ANGLE = 3697.4678 DIHED = 5402.2398 1-4 NB = 1817.4865 1-4 EEL = 24354.5769 VDWAALS = 52719.1527 EELEC = -485635.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 194547.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.0358 EKtot = 78083.7176 EPtot = -396249.7534 BOND = 1399.4396 ANGLE = 3674.7077 DIHED = 5373.4885 1-4 NB = 1815.7446 1-4 EEL = 24341.1459 VDWAALS = 52085.1135 EELEC = -484939.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 194548.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318165.7307 EKtot = 78295.3523 EPtot = -396461.0830 BOND = 1428.8761 ANGLE = 3720.3532 DIHED = 5348.1117 1-4 NB = 1772.0444 1-4 EEL = 24341.5541 VDWAALS = 52378.1798 EELEC = -485450.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 194549.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318167.1580 EKtot = 77893.2308 EPtot = -396060.3888 BOND = 1396.7684 ANGLE = 3705.6246 DIHED = 5403.6233 1-4 NB = 1797.0322 1-4 EEL = 24357.6888 VDWAALS = 52314.0747 EELEC = -485035.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 194550.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318167.0371 EKtot = 77997.7953 EPtot = -396164.8324 BOND = 1379.2689 ANGLE = 3766.2921 DIHED = 5359.4124 1-4 NB = 1809.2521 1-4 EEL = 24273.4395 VDWAALS = 52251.0265 EELEC = -485003.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 194551.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318168.0229 EKtot = 78384.0584 EPtot = -396552.0813 BOND = 1357.0548 ANGLE = 3784.9715 DIHED = 5399.9592 1-4 NB = 1784.5457 1-4 EEL = 24343.3391 VDWAALS = 52834.8253 EELEC = -486056.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 194552.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318166.6489 EKtot = 78215.5802 EPtot = -396382.2291 BOND = 1414.5426 ANGLE = 3684.7708 DIHED = 5376.0559 1-4 NB = 1773.3919 1-4 EEL = 24313.1299 VDWAALS = 52397.1440 EELEC = -485341.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 194553.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318166.2759 EKtot = 78280.3213 EPtot = -396446.5972 BOND = 1351.8104 ANGLE = 3735.7438 DIHED = 5366.1885 1-4 NB = 1780.1243 1-4 EEL = 24295.5518 VDWAALS = 52834.6565 EELEC = -485810.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 194554.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318166.4786 EKtot = 77884.6000 EPtot = -396051.0786 BOND = 1416.8822 ANGLE = 3728.4042 DIHED = 5319.7990 1-4 NB = 1797.5315 1-4 EEL = 24307.0777 VDWAALS = 52433.8417 EELEC = -485054.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8011E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 194555.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.1418 EKtot = 78098.6277 EPtot = -396265.7695 BOND = 1389.5094 ANGLE = 3688.8116 DIHED = 5383.5129 1-4 NB = 1792.5391 1-4 EEL = 24389.9161 VDWAALS = 52267.6881 EELEC = -485177.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 194556.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318166.3895 EKtot = 77864.5376 EPtot = -396030.9272 BOND = 1439.3055 ANGLE = 3660.5678 DIHED = 5351.7023 1-4 NB = 1795.3990 1-4 EEL = 24362.4903 VDWAALS = 52494.0405 EELEC = -485134.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 194557.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318167.2904 EKtot = 78336.5314 EPtot = -396503.8219 BOND = 1368.8639 ANGLE = 3735.6524 DIHED = 5378.6070 1-4 NB = 1807.3667 1-4 EEL = 24347.7340 VDWAALS = 52271.5611 EELEC = -485413.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 194558.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318167.5702 EKtot = 78341.4530 EPtot = -396509.0231 BOND = 1419.1586 ANGLE = 3743.3668 DIHED = 5377.2244 1-4 NB = 1766.1594 1-4 EEL = 24276.4533 VDWAALS = 52622.8081 EELEC = -485714.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 194559.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318167.3351 EKtot = 78313.8981 EPtot = -396481.2332 BOND = 1391.5145 ANGLE = 3709.3394 DIHED = 5403.0650 1-4 NB = 1794.0185 1-4 EEL = 24304.8494 VDWAALS = 52466.7724 EELEC = -485550.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 194560.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318166.2903 EKtot = 78062.9362 EPtot = -396229.2265 BOND = 1369.9164 ANGLE = 3710.9323 DIHED = 5370.8446 1-4 NB = 1778.1662 1-4 EEL = 24384.3210 VDWAALS = 52370.8014 EELEC = -485214.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 194561.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318167.2962 EKtot = 78065.1031 EPtot = -396232.3993 BOND = 1375.6286 ANGLE = 3673.0977 DIHED = 5368.5386 1-4 NB = 1819.1941 1-4 EEL = 24362.2007 VDWAALS = 52516.5467 EELEC = -485347.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 194562.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318167.5094 EKtot = 78075.5457 EPtot = -396243.0551 BOND = 1410.0799 ANGLE = 3649.7341 DIHED = 5385.4073 1-4 NB = 1806.9239 1-4 EEL = 24359.9372 VDWAALS = 53109.3992 EELEC = -485964.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 194563.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318167.4157 EKtot = 78307.5873 EPtot = -396475.0029 BOND = 1420.8318 ANGLE = 3649.5119 DIHED = 5395.5410 1-4 NB = 1783.2224 1-4 EEL = 24313.6064 VDWAALS = 52642.3238 EELEC = -485680.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 194564.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318165.8691 EKtot = 78184.3112 EPtot = -396350.1803 BOND = 1378.7154 ANGLE = 3739.1207 DIHED = 5369.4259 1-4 NB = 1775.3995 1-4 EEL = 24308.7972 VDWAALS = 52200.3135 EELEC = -485121.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 194565.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.7562 EKtot = 78236.1176 EPtot = -396403.8738 BOND = 1373.9763 ANGLE = 3701.0781 DIHED = 5380.8125 1-4 NB = 1815.9747 1-4 EEL = 24362.6635 VDWAALS = 52771.0673 EELEC = -485809.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 194566.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318168.2297 EKtot = 78196.0604 EPtot = -396364.2901 BOND = 1449.4939 ANGLE = 3715.3174 DIHED = 5383.3768 1-4 NB = 1758.2809 1-4 EEL = 24303.3869 VDWAALS = 52420.2765 EELEC = -485394.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 194567.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318167.2042 EKtot = 77980.5952 EPtot = -396147.7993 BOND = 1376.7151 ANGLE = 3823.9092 DIHED = 5371.6504 1-4 NB = 1819.3407 1-4 EEL = 24320.4239 VDWAALS = 52779.0570 EELEC = -485638.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 194568.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318166.5078 EKtot = 77883.9523 EPtot = -396050.4601 BOND = 1365.9776 ANGLE = 3763.2057 DIHED = 5374.6941 1-4 NB = 1768.1872 1-4 EEL = 24306.5791 VDWAALS = 51709.5926 EELEC = -484338.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 194569.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318165.8858 EKtot = 77908.3677 EPtot = -396074.2535 BOND = 1395.1361 ANGLE = 3851.6683 DIHED = 5357.2934 1-4 NB = 1779.3057 1-4 EEL = 24295.7722 VDWAALS = 52589.2653 EELEC = -485342.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 194570.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318166.6437 EKtot = 77675.3929 EPtot = -395842.0366 BOND = 1342.9743 ANGLE = 3741.2908 DIHED = 5422.8135 1-4 NB = 1815.3013 1-4 EEL = 24397.7552 VDWAALS = 52405.7407 EELEC = -484967.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 194571.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318165.6315 EKtot = 77893.6294 EPtot = -396059.2608 BOND = 1430.6052 ANGLE = 3694.9972 DIHED = 5415.9329 1-4 NB = 1803.1510 1-4 EEL = 24405.1088 VDWAALS = 52407.7389 EELEC = -485216.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 194572.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -318166.5461 EKtot = 77470.9738 EPtot = -395637.5199 BOND = 1430.4294 ANGLE = 3704.2859 DIHED = 5360.0729 1-4 NB = 1794.1753 1-4 EEL = 24409.7724 VDWAALS = 52349.0593 EELEC = -484685.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 194573.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318166.9554 EKtot = 77972.6421 EPtot = -396139.5974 BOND = 1392.6513 ANGLE = 3733.1412 DIHED = 5364.2073 1-4 NB = 1786.0445 1-4 EEL = 24356.0420 VDWAALS = 52450.5769 EELEC = -485222.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 194574.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318167.3120 EKtot = 78206.5730 EPtot = -396373.8850 BOND = 1404.9687 ANGLE = 3648.1193 DIHED = 5347.4849 1-4 NB = 1767.7682 1-4 EEL = 24388.6470 VDWAALS = 52522.6057 EELEC = -485453.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 194575.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318168.7732 EKtot = 78341.8179 EPtot = -396510.5911 BOND = 1345.4511 ANGLE = 3690.5138 DIHED = 5381.8471 1-4 NB = 1792.9353 1-4 EEL = 24369.8458 VDWAALS = 52401.4685 EELEC = -485492.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 194576.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318166.2500 EKtot = 78172.3413 EPtot = -396338.5913 BOND = 1407.5331 ANGLE = 3581.7459 DIHED = 5346.5172 1-4 NB = 1806.8372 1-4 EEL = 24440.3417 VDWAALS = 52318.3023 EELEC = -485239.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 194577.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318166.9060 EKtot = 77919.2622 EPtot = -396086.1682 BOND = 1392.5796 ANGLE = 3690.5819 DIHED = 5364.9010 1-4 NB = 1786.2945 1-4 EEL = 24402.2277 VDWAALS = 52499.3564 EELEC = -485222.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 194578.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318167.6499 EKtot = 78331.9575 EPtot = -396499.6075 BOND = 1403.8843 ANGLE = 3700.3563 DIHED = 5388.0733 1-4 NB = 1803.3176 1-4 EEL = 24333.1550 VDWAALS = 52898.2169 EELEC = -486026.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 194579.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.8126 EKtot = 78118.3807 EPtot = -396284.1933 BOND = 1387.4089 ANGLE = 3690.0907 DIHED = 5409.4359 1-4 NB = 1790.5633 1-4 EEL = 24383.2820 VDWAALS = 51974.5927 EELEC = -484919.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 194580.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318166.1617 EKtot = 77916.7607 EPtot = -396082.9224 BOND = 1457.8469 ANGLE = 3732.1722 DIHED = 5390.8268 1-4 NB = 1756.8248 1-4 EEL = 24236.1075 VDWAALS = 51987.0858 EELEC = -484643.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 194581.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318169.0255 EKtot = 78407.8631 EPtot = -396576.8886 BOND = 1364.0970 ANGLE = 3622.0672 DIHED = 5421.4002 1-4 NB = 1841.2665 1-4 EEL = 24441.4990 VDWAALS = 52441.2959 EELEC = -485708.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 194582.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.5467 EKtot = 77840.4172 EPtot = -396005.9639 BOND = 1406.5213 ANGLE = 3673.4993 DIHED = 5384.4235 1-4 NB = 1812.4408 1-4 EEL = 24408.6874 VDWAALS = 52563.4252 EELEC = -485254.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 194583.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318166.7176 EKtot = 78148.9340 EPtot = -396315.6516 BOND = 1364.7733 ANGLE = 3660.6207 DIHED = 5402.2368 1-4 NB = 1751.1516 1-4 EEL = 24306.1368 VDWAALS = 52725.8990 EELEC = -485526.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 194584.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318167.3977 EKtot = 78189.9217 EPtot = -396357.3194 BOND = 1386.0305 ANGLE = 3604.5982 DIHED = 5368.9720 1-4 NB = 1799.7488 1-4 EEL = 24348.5109 VDWAALS = 52274.7382 EELEC = -485139.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 194585.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318165.4971 EKtot = 78219.1594 EPtot = -396384.6565 BOND = 1363.6779 ANGLE = 3671.9976 DIHED = 5382.5419 1-4 NB = 1766.0067 1-4 EEL = 24301.8384 VDWAALS = 52527.9501 EELEC = -485398.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 194586.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318166.4317 EKtot = 78094.3016 EPtot = -396260.7333 BOND = 1389.3103 ANGLE = 3687.7698 DIHED = 5383.1601 1-4 NB = 1803.8034 1-4 EEL = 24347.5268 VDWAALS = 52657.1140 EELEC = -485529.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 194587.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318165.6048 EKtot = 78066.0069 EPtot = -396231.6116 BOND = 1396.3476 ANGLE = 3589.7031 DIHED = 5412.3820 1-4 NB = 1801.8078 1-4 EEL = 24352.4428 VDWAALS = 52512.4951 EELEC = -485296.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 194588.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318166.1634 EKtot = 77905.1656 EPtot = -396071.3290 BOND = 1379.6239 ANGLE = 3726.2545 DIHED = 5357.6943 1-4 NB = 1805.2255 1-4 EEL = 24307.6619 VDWAALS = 52050.7108 EELEC = -484698.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 194589.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318167.4476 EKtot = 78146.0497 EPtot = -396313.4973 BOND = 1311.3927 ANGLE = 3713.3903 DIHED = 5373.3004 1-4 NB = 1803.3803 1-4 EEL = 24336.5713 VDWAALS = 52327.9471 EELEC = -485179.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 194590.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318168.3018 EKtot = 78240.9104 EPtot = -396409.2122 BOND = 1356.2420 ANGLE = 3685.8156 DIHED = 5371.5890 1-4 NB = 1783.6349 1-4 EEL = 24269.1997 VDWAALS = 52494.9716 EELEC = -485370.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 194591.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318167.9375 EKtot = 78133.3186 EPtot = -396301.2560 BOND = 1367.8889 ANGLE = 3658.6067 DIHED = 5359.1275 1-4 NB = 1744.5992 1-4 EEL = 24282.4210 VDWAALS = 52422.9408 EELEC = -485136.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 194592.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318166.9599 EKtot = 78044.9744 EPtot = -396211.9343 BOND = 1431.9751 ANGLE = 3690.1389 DIHED = 5383.1794 1-4 NB = 1766.5409 1-4 EEL = 24297.6454 VDWAALS = 52267.9413 EELEC = -485049.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 194593.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318167.1898 EKtot = 78326.4772 EPtot = -396493.6670 BOND = 1325.0222 ANGLE = 3624.1597 DIHED = 5391.1340 1-4 NB = 1805.7063 1-4 EEL = 24373.3813 VDWAALS = 52181.6531 EELEC = -485194.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 194594.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.3691 EKtot = 77839.7149 EPtot = -396005.0840 BOND = 1399.7155 ANGLE = 3656.0581 DIHED = 5384.7015 1-4 NB = 1788.8118 1-4 EEL = 24349.4315 VDWAALS = 52161.9276 EELEC = -484745.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 194595.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.5919 EKtot = 78096.2935 EPtot = -396262.8854 BOND = 1417.2439 ANGLE = 3670.0059 DIHED = 5382.8008 1-4 NB = 1769.1120 1-4 EEL = 24254.0121 VDWAALS = 51993.4477 EELEC = -484749.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 194596.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318167.7839 EKtot = 78055.5533 EPtot = -396223.3373 BOND = 1362.2274 ANGLE = 3612.4229 DIHED = 5347.0006 1-4 NB = 1792.6869 1-4 EEL = 24365.1969 VDWAALS = 51957.8768 EELEC = -484660.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 194597.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318168.2290 EKtot = 77907.3445 EPtot = -396075.5735 BOND = 1433.4648 ANGLE = 3612.8206 DIHED = 5382.7466 1-4 NB = 1767.1413 1-4 EEL = 24377.5126 VDWAALS = 52161.5330 EELEC = -484810.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 194598.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318166.4634 EKtot = 78370.7722 EPtot = -396537.2356 BOND = 1393.9375 ANGLE = 3630.7986 DIHED = 5359.4240 1-4 NB = 1774.0185 1-4 EEL = 24294.2319 VDWAALS = 52788.4834 EELEC = -485778.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 194599.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318166.7551 EKtot = 78069.6718 EPtot = -396236.4269 BOND = 1382.9947 ANGLE = 3658.3607 DIHED = 5373.7122 1-4 NB = 1794.7039 1-4 EEL = 24365.7190 VDWAALS = 52257.7862 EELEC = -485069.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 194600.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.6135 EKtot = 78046.5098 EPtot = -396214.1233 BOND = 1352.1743 ANGLE = 3671.4291 DIHED = 5376.0814 1-4 NB = 1803.0450 1-4 EEL = 24331.5849 VDWAALS = 51907.1265 EELEC = -484655.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 194601.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318166.2595 EKtot = 77979.9703 EPtot = -396146.2297 BOND = 1444.9171 ANGLE = 3634.6075 DIHED = 5375.0064 1-4 NB = 1759.7224 1-4 EEL = 24321.5921 VDWAALS = 52238.7199 EELEC = -484920.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 194602.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318168.8031 EKtot = 78242.7280 EPtot = -396411.5311 BOND = 1413.9568 ANGLE = 3606.6840 DIHED = 5401.2434 1-4 NB = 1760.3801 1-4 EEL = 24362.1236 VDWAALS = 52257.8750 EELEC = -485213.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 194603.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318166.8361 EKtot = 77983.9729 EPtot = -396150.8090 BOND = 1386.7180 ANGLE = 3644.7266 DIHED = 5397.9295 1-4 NB = 1799.6335 1-4 EEL = 24383.9632 VDWAALS = 52815.8071 EELEC = -485579.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 194604.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318166.0097 EKtot = 78294.9727 EPtot = -396460.9824 BOND = 1354.4243 ANGLE = 3728.3938 DIHED = 5337.0383 1-4 NB = 1794.2782 1-4 EEL = 24328.2412 VDWAALS = 52620.8709 EELEC = -485624.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 194605.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318165.8945 EKtot = 77942.6493 EPtot = -396108.5438 BOND = 1465.9930 ANGLE = 3669.7611 DIHED = 5360.1036 1-4 NB = 1768.0003 1-4 EEL = 24338.0166 VDWAALS = 52342.2404 EELEC = -485052.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 194606.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318167.1710 EKtot = 78089.0353 EPtot = -396256.2064 BOND = 1358.2155 ANGLE = 3662.3551 DIHED = 5412.4070 1-4 NB = 1793.9967 1-4 EEL = 24292.0099 VDWAALS = 52436.6955 EELEC = -485211.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 194607.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318168.1579 EKtot = 78402.0039 EPtot = -396570.1618 BOND = 1346.2509 ANGLE = 3574.7946 DIHED = 5388.8447 1-4 NB = 1791.9930 1-4 EEL = 24461.0602 VDWAALS = 52291.2095 EELEC = -485424.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 194608.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318166.3385 EKtot = 78089.1244 EPtot = -396255.4628 BOND = 1362.2376 ANGLE = 3678.7869 DIHED = 5374.9085 1-4 NB = 1774.1722 1-4 EEL = 24358.6589 VDWAALS = 52679.2347 EELEC = -485483.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 194609.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318164.5597 EKtot = 77961.2210 EPtot = -396125.7807 BOND = 1381.9759 ANGLE = 3672.2382 DIHED = 5374.4384 1-4 NB = 1790.6202 1-4 EEL = 24345.0216 VDWAALS = 52631.5027 EELEC = -485321.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 194610.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318168.0374 EKtot = 77935.9420 EPtot = -396103.9794 BOND = 1400.5861 ANGLE = 3692.6879 DIHED = 5420.8631 1-4 NB = 1782.1852 1-4 EEL = 24305.6435 VDWAALS = 52137.1905 EELEC = -484843.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 194611.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318165.5200 EKtot = 78140.2661 EPtot = -396305.7861 BOND = 1390.4627 ANGLE = 3746.2540 DIHED = 5406.9298 1-4 NB = 1776.5995 1-4 EEL = 24315.8734 VDWAALS = 52281.5426 EELEC = -485223.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 194612.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318166.2238 EKtot = 78004.7682 EPtot = -396170.9920 BOND = 1411.5064 ANGLE = 3717.3086 DIHED = 5339.4502 1-4 NB = 1794.6156 1-4 EEL = 24327.8853 VDWAALS = 52363.0243 EELEC = -485124.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 194613.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318167.2228 EKtot = 77938.2484 EPtot = -396105.4712 BOND = 1378.5644 ANGLE = 3667.7949 DIHED = 5388.0516 1-4 NB = 1786.2600 1-4 EEL = 24312.1025 VDWAALS = 52369.8087 EELEC = -485008.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 194614.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318167.0493 EKtot = 77880.5540 EPtot = -396047.6032 BOND = 1357.8635 ANGLE = 3783.5901 DIHED = 5362.5602 1-4 NB = 1779.1760 1-4 EEL = 24362.6991 VDWAALS = 52056.7979 EELEC = -484750.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 194615.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318169.2279 EKtot = 78373.3910 EPtot = -396542.6189 BOND = 1400.3206 ANGLE = 3718.1692 DIHED = 5359.8225 1-4 NB = 1776.1233 1-4 EEL = 24397.8112 VDWAALS = 53182.4528 EELEC = -486377.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 194616.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.5317 EKtot = 78080.3365 EPtot = -396246.8682 BOND = 1410.6492 ANGLE = 3786.7598 DIHED = 5413.0302 1-4 NB = 1780.4476 1-4 EEL = 24312.9390 VDWAALS = 52133.3683 EELEC = -485084.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 194617.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318168.6555 EKtot = 78158.4913 EPtot = -396327.1468 BOND = 1371.5411 ANGLE = 3683.3932 DIHED = 5414.6356 1-4 NB = 1788.1016 1-4 EEL = 24324.1319 VDWAALS = 52729.3988 EELEC = -485638.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 194618.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318167.5240 EKtot = 78114.2180 EPtot = -396281.7420 BOND = 1417.4335 ANGLE = 3673.3030 DIHED = 5402.2263 1-4 NB = 1781.0859 1-4 EEL = 24319.9711 VDWAALS = 53021.3370 EELEC = -485897.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 194619.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318167.7670 EKtot = 78311.3698 EPtot = -396479.1368 BOND = 1381.8856 ANGLE = 3709.5620 DIHED = 5368.8952 1-4 NB = 1787.0820 1-4 EEL = 24382.4601 VDWAALS = 52973.3821 EELEC = -486082.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 194620.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318166.7319 EKtot = 78276.4360 EPtot = -396443.1679 BOND = 1374.8584 ANGLE = 3711.4176 DIHED = 5379.7595 1-4 NB = 1819.9231 1-4 EEL = 24325.2519 VDWAALS = 52510.4084 EELEC = -485564.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 194621.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318168.3299 EKtot = 78143.2960 EPtot = -396311.6259 BOND = 1394.7437 ANGLE = 3658.3511 DIHED = 5339.4760 1-4 NB = 1782.7093 1-4 EEL = 24369.8140 VDWAALS = 52350.6187 EELEC = -485207.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 194622.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318166.7176 EKtot = 78168.9731 EPtot = -396335.6907 BOND = 1372.1203 ANGLE = 3759.9748 DIHED = 5386.3410 1-4 NB = 1799.0703 1-4 EEL = 24328.8634 VDWAALS = 52418.0035 EELEC = -485400.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 194623.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318167.3292 EKtot = 78252.4744 EPtot = -396419.8036 BOND = 1400.2933 ANGLE = 3682.8104 DIHED = 5392.1188 1-4 NB = 1773.7406 1-4 EEL = 24359.4721 VDWAALS = 52454.5320 EELEC = -485482.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 194624.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318166.4341 EKtot = 78012.4974 EPtot = -396178.9315 BOND = 1361.0393 ANGLE = 3774.4815 DIHED = 5363.9708 1-4 NB = 1779.5865 1-4 EEL = 24310.6285 VDWAALS = 51930.4199 EELEC = -484699.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 194625.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318167.4679 EKtot = 78154.7388 EPtot = -396322.2067 BOND = 1382.3235 ANGLE = 3723.7762 DIHED = 5396.5847 1-4 NB = 1827.6217 1-4 EEL = 24409.5684 VDWAALS = 52598.2113 EELEC = -485660.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 194626.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318165.2292 EKtot = 77935.0202 EPtot = -396100.2494 BOND = 1405.4026 ANGLE = 3715.4454 DIHED = 5399.6550 1-4 NB = 1800.5522 1-4 EEL = 24331.0951 VDWAALS = 52051.7715 EELEC = -484804.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 194627.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318167.3118 EKtot = 78071.3805 EPtot = -396238.6923 BOND = 1377.2310 ANGLE = 3706.2917 DIHED = 5305.6848 1-4 NB = 1779.9373 1-4 EEL = 24378.3048 VDWAALS = 52224.8825 EELEC = -485011.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 194628.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318165.7092 EKtot = 77833.0458 EPtot = -395998.7550 BOND = 1390.1872 ANGLE = 3730.1169 DIHED = 5355.4095 1-4 NB = 1793.3922 1-4 EEL = 24358.2567 VDWAALS = 51896.3621 EELEC = -484522.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 194629.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318166.7974 EKtot = 78210.5902 EPtot = -396377.3876 BOND = 1397.7951 ANGLE = 3627.4595 DIHED = 5349.2092 1-4 NB = 1766.6524 1-4 EEL = 24378.2287 VDWAALS = 52633.6142 EELEC = -485530.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 194630.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318166.2545 EKtot = 78362.6588 EPtot = -396528.9133 BOND = 1377.4316 ANGLE = 3638.0618 DIHED = 5352.7728 1-4 NB = 1800.5348 1-4 EEL = 24369.8677 VDWAALS = 52558.4656 EELEC = -485626.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 194631.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.6928 EKtot = 78136.7420 EPtot = -396303.4348 BOND = 1371.9618 ANGLE = 3629.5124 DIHED = 5376.6960 1-4 NB = 1787.1678 1-4 EEL = 24411.6520 VDWAALS = 51746.4365 EELEC = -484626.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 194632.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318165.7371 EKtot = 78153.1242 EPtot = -396318.8613 BOND = 1413.8445 ANGLE = 3689.6247 DIHED = 5366.8205 1-4 NB = 1788.0409 1-4 EEL = 24365.0806 VDWAALS = 52292.4295 EELEC = -485234.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 194633.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.2925 EKtot = 78237.8115 EPtot = -396405.1040 BOND = 1438.3792 ANGLE = 3683.3866 DIHED = 5372.2175 1-4 NB = 1775.0268 1-4 EEL = 24313.4589 VDWAALS = 52480.2894 EELEC = -485467.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 194634.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318166.2977 EKtot = 78176.7327 EPtot = -396343.0304 BOND = 1398.1412 ANGLE = 3723.9430 DIHED = 5399.2533 1-4 NB = 1765.6835 1-4 EEL = 24292.6594 VDWAALS = 52000.5574 EELEC = -484923.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 194635.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318168.6755 EKtot = 78019.0820 EPtot = -396187.7576 BOND = 1392.2656 ANGLE = 3677.7548 DIHED = 5434.6054 1-4 NB = 1782.9705 1-4 EEL = 24360.0150 VDWAALS = 52626.3021 EELEC = -485461.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 194636.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318166.7638 EKtot = 78311.3783 EPtot = -396478.1421 BOND = 1389.0110 ANGLE = 3678.7969 DIHED = 5434.6874 1-4 NB = 1776.0944 1-4 EEL = 24291.0225 VDWAALS = 52369.0304 EELEC = -485416.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 194637.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318167.8852 EKtot = 78117.2320 EPtot = -396285.1172 BOND = 1344.8711 ANGLE = 3650.2055 DIHED = 5405.8378 1-4 NB = 1813.3135 1-4 EEL = 24381.8163 VDWAALS = 52402.5352 EELEC = -485283.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 194638.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318167.1462 EKtot = 77977.5529 EPtot = -396144.6990 BOND = 1391.6931 ANGLE = 3788.3310 DIHED = 5408.2096 1-4 NB = 1776.3915 1-4 EEL = 24384.2242 VDWAALS = 52814.2703 EELEC = -485707.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 194639.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318166.4904 EKtot = 78138.2943 EPtot = -396304.7847 BOND = 1412.4405 ANGLE = 3701.8284 DIHED = 5385.0334 1-4 NB = 1797.1268 1-4 EEL = 24306.2790 VDWAALS = 52731.4652 EELEC = -485638.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 194640.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318167.2086 EKtot = 78397.4598 EPtot = -396564.6684 BOND = 1419.8542 ANGLE = 3649.0455 DIHED = 5391.5265 1-4 NB = 1775.5644 1-4 EEL = 24308.7226 VDWAALS = 52586.8041 EELEC = -485696.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 194641.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318168.1843 EKtot = 78075.5512 EPtot = -396243.7356 BOND = 1407.3319 ANGLE = 3656.7711 DIHED = 5421.8594 1-4 NB = 1799.0481 1-4 EEL = 24330.9524 VDWAALS = 52946.3557 EELEC = -485806.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 194642.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318166.4726 EKtot = 77971.8120 EPtot = -396138.2846 BOND = 1430.2022 ANGLE = 3733.1524 DIHED = 5391.8988 1-4 NB = 1786.5351 1-4 EEL = 24373.3510 VDWAALS = 52566.2835 EELEC = -485419.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 194643.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318166.4699 EKtot = 77747.8009 EPtot = -395914.2708 BOND = 1412.7998 ANGLE = 3713.4164 DIHED = 5364.2452 1-4 NB = 1787.7763 1-4 EEL = 24422.8289 VDWAALS = 52323.8076 EELEC = -484939.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 194644.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318166.0683 EKtot = 78075.2743 EPtot = -396241.3426 BOND = 1396.2905 ANGLE = 3738.4651 DIHED = 5371.1050 1-4 NB = 1780.3468 1-4 EEL = 24367.6399 VDWAALS = 52145.0305 EELEC = -485040.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 194645.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318165.8241 EKtot = 78039.5363 EPtot = -396205.3605 BOND = 1427.8241 ANGLE = 3700.6800 DIHED = 5398.7665 1-4 NB = 1779.1700 1-4 EEL = 24341.0470 VDWAALS = 52303.7302 EELEC = -485156.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 194646.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.7065 EKtot = 78084.9895 EPtot = -396251.6960 BOND = 1411.3648 ANGLE = 3678.6399 DIHED = 5371.7291 1-4 NB = 1804.4258 1-4 EEL = 24374.5737 VDWAALS = 52742.3714 EELEC = -485634.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 194647.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318168.6019 EKtot = 78572.8069 EPtot = -396741.4088 BOND = 1365.7532 ANGLE = 3731.8735 DIHED = 5393.9618 1-4 NB = 1823.8257 1-4 EEL = 24407.2701 VDWAALS = 52217.7734 EELEC = -485681.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 194648.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318168.4942 EKtot = 78262.7668 EPtot = -396431.2610 BOND = 1391.4458 ANGLE = 3658.2517 DIHED = 5447.3922 1-4 NB = 1828.4780 1-4 EEL = 24449.5286 VDWAALS = 53094.8612 EELEC = -486301.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 194649.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318166.4576 EKtot = 77878.8394 EPtot = -396045.2971 BOND = 1433.1321 ANGLE = 3703.4931 DIHED = 5419.9749 1-4 NB = 1814.1735 1-4 EEL = 24392.7641 VDWAALS = 52375.0606 EELEC = -485183.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 194650.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.9493 EKtot = 78018.7273 EPtot = -396185.6767 BOND = 1398.5178 ANGLE = 3641.9104 DIHED = 5416.7320 1-4 NB = 1787.4918 1-4 EEL = 24330.3675 VDWAALS = 52402.9507 EELEC = -485163.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 194651.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318167.2862 EKtot = 78371.6845 EPtot = -396538.9708 BOND = 1364.3751 ANGLE = 3727.3643 DIHED = 5373.4209 1-4 NB = 1813.9901 1-4 EEL = 24395.7493 VDWAALS = 52484.5923 EELEC = -485698.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 194652.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318167.4777 EKtot = 78126.6100 EPtot = -396294.0878 BOND = 1406.4529 ANGLE = 3620.3044 DIHED = 5393.6740 1-4 NB = 1815.5266 1-4 EEL = 24363.8742 VDWAALS = 52399.9791 EELEC = -485293.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 194653.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318166.3067 EKtot = 77770.7047 EPtot = -395937.0114 BOND = 1411.3284 ANGLE = 3645.5898 DIHED = 5333.1934 1-4 NB = 1781.3382 1-4 EEL = 24393.9373 VDWAALS = 52261.9792 EELEC = -484764.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 194654.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318167.4790 EKtot = 78068.4440 EPtot = -396235.9230 BOND = 1389.0538 ANGLE = 3760.0166 DIHED = 5379.3362 1-4 NB = 1815.7167 1-4 EEL = 24351.1088 VDWAALS = 52437.8007 EELEC = -485368.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 194655.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318168.5070 EKtot = 77922.5479 EPtot = -396091.0549 BOND = 1381.6741 ANGLE = 3733.3740 DIHED = 5384.5378 1-4 NB = 1809.1818 1-4 EEL = 24340.9889 VDWAALS = 52679.7810 EELEC = -485420.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 194656.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318167.8865 EKtot = 78062.5856 EPtot = -396230.4720 BOND = 1419.9367 ANGLE = 3696.1538 DIHED = 5358.7560 1-4 NB = 1793.3030 1-4 EEL = 24374.2628 VDWAALS = 52350.2373 EELEC = -485223.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 194657.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318166.9102 EKtot = 78238.3645 EPtot = -396405.2747 BOND = 1395.5922 ANGLE = 3643.1269 DIHED = 5409.8241 1-4 NB = 1786.2745 1-4 EEL = 24395.4830 VDWAALS = 52451.2831 EELEC = -485486.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 194658.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.6836 EKtot = 78054.4366 EPtot = -396221.1202 BOND = 1429.9089 ANGLE = 3710.2358 DIHED = 5378.1498 1-4 NB = 1787.6929 1-4 EEL = 24307.3655 VDWAALS = 52459.4604 EELEC = -485293.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 194659.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318166.0732 EKtot = 78000.5358 EPtot = -396166.6090 BOND = 1456.4979 ANGLE = 3706.0735 DIHED = 5409.5009 1-4 NB = 1768.0753 1-4 EEL = 24328.8601 VDWAALS = 52751.8411 EELEC = -485587.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 194660.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318167.2179 EKtot = 78307.8409 EPtot = -396475.0587 BOND = 1393.2352 ANGLE = 3708.2099 DIHED = 5388.9628 1-4 NB = 1768.2830 1-4 EEL = 24417.3208 VDWAALS = 52164.9985 EELEC = -485316.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 194661.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318167.0999 EKtot = 78253.8644 EPtot = -396420.9643 BOND = 1361.1416 ANGLE = 3756.8913 DIHED = 5393.9035 1-4 NB = 1775.9345 1-4 EEL = 24334.4073 VDWAALS = 52868.6288 EELEC = -485911.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 194662.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318166.2509 EKtot = 77882.9421 EPtot = -396049.1929 BOND = 1393.8755 ANGLE = 3782.3599 DIHED = 5417.6545 1-4 NB = 1803.5741 1-4 EEL = 24295.9718 VDWAALS = 52227.5017 EELEC = -484970.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 194663.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318167.7739 EKtot = 78198.2607 EPtot = -396366.0345 BOND = 1379.7909 ANGLE = 3760.7680 DIHED = 5375.4762 1-4 NB = 1790.5045 1-4 EEL = 24379.8145 VDWAALS = 52891.9272 EELEC = -485944.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 194664.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318167.2092 EKtot = 77841.1864 EPtot = -396008.3956 BOND = 1396.4949 ANGLE = 3747.9057 DIHED = 5398.6014 1-4 NB = 1753.0915 1-4 EEL = 24297.4982 VDWAALS = 52624.2939 EELEC = -485226.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 194665.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318167.5917 EKtot = 78103.2571 EPtot = -396270.8489 BOND = 1395.6236 ANGLE = 3701.9653 DIHED = 5427.6236 1-4 NB = 1799.7098 1-4 EEL = 24372.8853 VDWAALS = 52056.5794 EELEC = -485025.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 194666.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318167.2441 EKtot = 78162.7368 EPtot = -396329.9809 BOND = 1406.4377 ANGLE = 3773.6370 DIHED = 5366.3205 1-4 NB = 1801.4302 1-4 EEL = 24281.2345 VDWAALS = 52087.6464 EELEC = -485046.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 194667.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318167.3078 EKtot = 78259.4450 EPtot = -396426.7528 BOND = 1377.8265 ANGLE = 3731.6388 DIHED = 5322.0530 1-4 NB = 1829.0991 1-4 EEL = 24366.1247 VDWAALS = 52721.1148 EELEC = -485774.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 194668.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.2758 EKtot = 78017.8077 EPtot = -396184.0835 BOND = 1445.4073 ANGLE = 3739.2904 DIHED = 5374.5376 1-4 NB = 1742.0345 1-4 EEL = 24349.2760 VDWAALS = 52407.0994 EELEC = -485241.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 194669.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318167.6735 EKtot = 78051.8763 EPtot = -396219.5498 BOND = 1355.1749 ANGLE = 3753.1244 DIHED = 5353.2395 1-4 NB = 1795.7898 1-4 EEL = 24342.4796 VDWAALS = 52418.2100 EELEC = -485237.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 194670.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318167.2274 EKtot = 78248.2450 EPtot = -396415.4724 BOND = 1366.2904 ANGLE = 3697.0718 DIHED = 5365.0283 1-4 NB = 1804.0495 1-4 EEL = 24390.9481 VDWAALS = 52491.7852 EELEC = -485530.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 194671.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.6058 EKtot = 78026.0224 EPtot = -396192.6282 BOND = 1422.3653 ANGLE = 3723.8497 DIHED = 5376.1134 1-4 NB = 1783.2427 1-4 EEL = 24334.9278 VDWAALS = 52463.3777 EELEC = -485296.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 194672.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318167.1721 EKtot = 77983.7653 EPtot = -396150.9373 BOND = 1356.2678 ANGLE = 3755.4626 DIHED = 5396.5560 1-4 NB = 1793.4736 1-4 EEL = 24395.6412 VDWAALS = 52587.7125 EELEC = -485436.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 194673.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318168.3371 EKtot = 78073.3191 EPtot = -396241.6562 BOND = 1419.8580 ANGLE = 3624.4195 DIHED = 5391.1307 1-4 NB = 1786.8582 1-4 EEL = 24359.2335 VDWAALS = 52077.9883 EELEC = -484901.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 194674.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318168.7200 EKtot = 78296.8773 EPtot = -396465.5973 BOND = 1420.6692 ANGLE = 3717.0161 DIHED = 5371.7191 1-4 NB = 1772.9235 1-4 EEL = 24340.4007 VDWAALS = 52413.2869 EELEC = -485501.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 194675.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318167.6239 EKtot = 78438.4454 EPtot = -396606.0693 BOND = 1407.5271 ANGLE = 3671.8407 DIHED = 5386.4423 1-4 NB = 1789.1207 1-4 EEL = 24371.0662 VDWAALS = 52741.0799 EELEC = -485973.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8970E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 194676.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318167.9222 EKtot = 77972.8191 EPtot = -396140.7413 BOND = 1388.0037 ANGLE = 3716.9955 DIHED = 5357.8786 1-4 NB = 1812.8736 1-4 EEL = 24375.7267 VDWAALS = 52082.3441 EELEC = -484874.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 194677.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.8996 EKtot = 78098.0221 EPtot = -396264.9217 BOND = 1392.5695 ANGLE = 3723.0174 DIHED = 5366.0533 1-4 NB = 1807.2311 1-4 EEL = 24368.4436 VDWAALS = 52738.8696 EELEC = -485661.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 194678.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318166.3754 EKtot = 78061.1486 EPtot = -396227.5240 BOND = 1332.7609 ANGLE = 3697.8471 DIHED = 5378.6174 1-4 NB = 1817.6205 1-4 EEL = 24401.7667 VDWAALS = 52574.9228 EELEC = -485431.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 194679.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318165.6735 EKtot = 78415.7907 EPtot = -396581.4643 BOND = 1414.3806 ANGLE = 3687.1554 DIHED = 5390.8111 1-4 NB = 1769.8418 1-4 EEL = 24310.9504 VDWAALS = 52570.2079 EELEC = -485724.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 194680.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318167.5043 EKtot = 78036.9228 EPtot = -396204.4271 BOND = 1409.0410 ANGLE = 3674.1125 DIHED = 5416.6859 1-4 NB = 1773.0606 1-4 EEL = 24430.7987 VDWAALS = 52527.9040 EELEC = -485436.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 194681.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318166.0869 EKtot = 77915.8600 EPtot = -396081.9469 BOND = 1347.8913 ANGLE = 3773.1731 DIHED = 5378.4447 1-4 NB = 1733.4304 1-4 EEL = 24266.2195 VDWAALS = 51862.9595 EELEC = -484444.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 194682.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318165.2716 EKtot = 78241.4519 EPtot = -396406.7235 BOND = 1424.0507 ANGLE = 3657.7534 DIHED = 5384.9046 1-4 NB = 1774.0924 1-4 EEL = 24366.2791 VDWAALS = 52234.9489 EELEC = -485248.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 194683.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318166.8784 EKtot = 77950.9078 EPtot = -396117.7861 BOND = 1408.6203 ANGLE = 3663.6441 DIHED = 5392.0576 1-4 NB = 1798.4656 1-4 EEL = 24360.6939 VDWAALS = 52858.4420 EELEC = -485599.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 194684.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318167.2500 EKtot = 78018.0329 EPtot = -396185.2829 BOND = 1409.6426 ANGLE = 3702.2922 DIHED = 5418.4488 1-4 NB = 1779.3406 1-4 EEL = 24260.4864 VDWAALS = 52079.6282 EELEC = -484835.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 194685.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318166.4226 EKtot = 77950.8001 EPtot = -396117.2227 BOND = 1375.5364 ANGLE = 3712.5716 DIHED = 5378.6895 1-4 NB = 1808.4198 1-4 EEL = 24361.0527 VDWAALS = 51970.5578 EELEC = -484724.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 194686.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318165.5597 EKtot = 78080.7314 EPtot = -396246.2911 BOND = 1413.9698 ANGLE = 3689.1322 DIHED = 5372.6504 1-4 NB = 1776.5728 1-4 EEL = 24363.9484 VDWAALS = 52329.8495 EELEC = -485192.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 194687.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318166.3154 EKtot = 78277.4712 EPtot = -396443.7866 BOND = 1377.8375 ANGLE = 3722.4651 DIHED = 5383.6034 1-4 NB = 1813.5191 1-4 EEL = 24385.2285 VDWAALS = 52618.6832 EELEC = -485745.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3786E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 194688.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318165.9727 EKtot = 78039.8593 EPtot = -396205.8320 BOND = 1380.4582 ANGLE = 3714.2872 DIHED = 5361.2450 1-4 NB = 1786.0177 1-4 EEL = 24394.3714 VDWAALS = 52484.3125 EELEC = -485326.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 194689.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318166.4247 EKtot = 78161.1377 EPtot = -396327.5624 BOND = 1391.1753 ANGLE = 3738.1718 DIHED = 5354.1887 1-4 NB = 1800.3914 1-4 EEL = 24325.4512 VDWAALS = 52778.2137 EELEC = -485715.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 194690.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318164.9308 EKtot = 78241.8643 EPtot = -396406.7951 BOND = 1396.5036 ANGLE = 3716.4406 DIHED = 5347.0669 1-4 NB = 1762.9617 1-4 EEL = 24369.3920 VDWAALS = 52482.3466 EELEC = -485481.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 194691.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318164.5914 EKtot = 78262.1272 EPtot = -396426.7186 BOND = 1385.0794 ANGLE = 3751.7983 DIHED = 5356.8902 1-4 NB = 1767.6239 1-4 EEL = 24239.1534 VDWAALS = 52802.2503 EELEC = -485729.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 194692.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318165.6113 EKtot = 78175.1275 EPtot = -396340.7389 BOND = 1389.6411 ANGLE = 3721.3344 DIHED = 5366.6284 1-4 NB = 1787.1061 1-4 EEL = 24387.7440 VDWAALS = 52559.0736 EELEC = -485552.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 194693.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318167.1884 EKtot = 78151.9845 EPtot = -396319.1729 BOND = 1395.4987 ANGLE = 3659.1682 DIHED = 5370.3217 1-4 NB = 1770.5724 1-4 EEL = 24315.7346 VDWAALS = 52398.5135 EELEC = -485228.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 194694.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.0126 EKtot = 78018.1463 EPtot = -396184.1589 BOND = 1395.3756 ANGLE = 3737.7236 DIHED = 5329.2182 1-4 NB = 1815.6142 1-4 EEL = 24385.0008 VDWAALS = 52423.6691 EELEC = -485270.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 194695.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318165.4731 EKtot = 78163.2410 EPtot = -396328.7140 BOND = 1427.9737 ANGLE = 3638.4696 DIHED = 5394.3614 1-4 NB = 1758.7083 1-4 EEL = 24326.8503 VDWAALS = 52967.3173 EELEC = -485842.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 194696.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318165.6287 EKtot = 77848.4219 EPtot = -396014.0506 BOND = 1397.2321 ANGLE = 3702.6487 DIHED = 5408.6527 1-4 NB = 1791.3211 1-4 EEL = 24365.0275 VDWAALS = 52813.7714 EELEC = -485492.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 194697.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318166.3817 EKtot = 78266.6204 EPtot = -396433.0021 BOND = 1390.4761 ANGLE = 3678.5133 DIHED = 5434.4906 1-4 NB = 1800.4639 1-4 EEL = 24401.7716 VDWAALS = 52670.5547 EELEC = -485809.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 194698.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318166.0018 EKtot = 77807.6371 EPtot = -395973.6389 BOND = 1377.9149 ANGLE = 3679.0188 DIHED = 5369.8206 1-4 NB = 1804.8161 1-4 EEL = 24377.6551 VDWAALS = 52075.0300 EELEC = -484657.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 194699.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318167.2590 EKtot = 78185.5294 EPtot = -396352.7884 BOND = 1400.4930 ANGLE = 3655.5722 DIHED = 5404.7011 1-4 NB = 1777.2360 1-4 EEL = 24276.6684 VDWAALS = 52485.6884 EELEC = -485353.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 194700.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318166.6160 EKtot = 78021.7362 EPtot = -396188.3522 BOND = 1355.3407 ANGLE = 3671.0618 DIHED = 5438.3940 1-4 NB = 1787.2281 1-4 EEL = 24386.0080 VDWAALS = 52756.4125 EELEC = -485582.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 194701.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318165.8644 EKtot = 78290.2765 EPtot = -396456.1409 BOND = 1407.6705 ANGLE = 3709.8652 DIHED = 5360.7456 1-4 NB = 1756.6552 1-4 EEL = 24386.3538 VDWAALS = 53080.5918 EELEC = -486158.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 194702.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.5429 EKtot = 78054.6453 EPtot = -396221.1882 BOND = 1412.2973 ANGLE = 3696.1409 DIHED = 5368.5687 1-4 NB = 1799.2910 1-4 EEL = 24428.3480 VDWAALS = 52929.5296 EELEC = -485855.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 194703.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318168.3277 EKtot = 78240.8977 EPtot = -396409.2253 BOND = 1391.7883 ANGLE = 3632.0338 DIHED = 5432.9878 1-4 NB = 1805.8141 1-4 EEL = 24361.5579 VDWAALS = 52605.7609 EELEC = -485639.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 194704.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318168.3430 EKtot = 78149.5798 EPtot = -396317.9229 BOND = 1428.5817 ANGLE = 3704.9859 DIHED = 5374.8668 1-4 NB = 1762.1710 1-4 EEL = 24313.3628 VDWAALS = 52446.7625 EELEC = -485348.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 194705.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318167.8172 EKtot = 78249.3181 EPtot = -396417.1353 BOND = 1424.0611 ANGLE = 3699.2014 DIHED = 5386.6380 1-4 NB = 1796.9928 1-4 EEL = 24385.1876 VDWAALS = 52593.5325 EELEC = -485702.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 194706.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.4847 EKtot = 78058.4203 EPtot = -396224.9051 BOND = 1408.4467 ANGLE = 3739.8462 DIHED = 5375.4610 1-4 NB = 1812.7725 1-4 EEL = 24373.8249 VDWAALS = 52146.1055 EELEC = -485081.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 194707.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318167.6678 EKtot = 78148.5424 EPtot = -396316.2101 BOND = 1377.6457 ANGLE = 3705.6645 DIHED = 5398.3997 1-4 NB = 1816.8955 1-4 EEL = 24401.5747 VDWAALS = 52545.0177 EELEC = -485561.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 194708.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318165.3606 EKtot = 77861.9374 EPtot = -396027.2980 BOND = 1371.5790 ANGLE = 3729.4694 DIHED = 5411.8945 1-4 NB = 1775.7728 1-4 EEL = 24405.7229 VDWAALS = 52599.9535 EELEC = -485321.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 194709.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318167.7592 EKtot = 78194.3333 EPtot = -396362.0924 BOND = 1403.0417 ANGLE = 3622.6632 DIHED = 5347.8888 1-4 NB = 1787.6018 1-4 EEL = 24452.7165 VDWAALS = 52721.8096 EELEC = -485697.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 194710.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318166.7394 EKtot = 78247.7421 EPtot = -396414.4815 BOND = 1421.1475 ANGLE = 3736.2312 DIHED = 5387.0075 1-4 NB = 1808.1249 1-4 EEL = 24404.7534 VDWAALS = 52143.2795 EELEC = -485315.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 194711.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.6974 EKtot = 78111.7516 EPtot = -396278.4490 BOND = 1423.3526 ANGLE = 3714.7297 DIHED = 5400.4338 1-4 NB = 1774.5670 1-4 EEL = 24397.6566 VDWAALS = 52497.3943 EELEC = -485486.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 194712.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318165.7631 EKtot = 78141.1350 EPtot = -396306.8981 BOND = 1378.9020 ANGLE = 3753.8633 DIHED = 5337.1827 1-4 NB = 1774.1886 1-4 EEL = 24307.3702 VDWAALS = 52425.6282 EELEC = -485284.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5284E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 194713.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318165.1110 EKtot = 77924.5950 EPtot = -396089.7060 BOND = 1403.4928 ANGLE = 3680.4427 DIHED = 5381.1498 1-4 NB = 1754.8387 1-4 EEL = 24331.7895 VDWAALS = 52427.2821 EELEC = -485068.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 194714.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318167.1599 EKtot = 77983.3834 EPtot = -396150.5433 BOND = 1363.9672 ANGLE = 3698.8158 DIHED = 5379.9909 1-4 NB = 1787.9339 1-4 EEL = 24414.0262 VDWAALS = 52325.0158 EELEC = -485120.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 194715.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318165.5660 EKtot = 78251.8046 EPtot = -396417.3705 BOND = 1347.0025 ANGLE = 3758.9865 DIHED = 5379.5483 1-4 NB = 1758.4768 1-4 EEL = 24407.6505 VDWAALS = 52449.2559 EELEC = -485518.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 194716.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318167.6782 EKtot = 78054.9810 EPtot = -396222.6592 BOND = 1401.8780 ANGLE = 3630.6206 DIHED = 5402.2677 1-4 NB = 1798.9131 1-4 EEL = 24388.3606 VDWAALS = 52673.9692 EELEC = -485518.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 194717.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.2277 EKtot = 78158.0915 EPtot = -396324.3192 BOND = 1376.2108 ANGLE = 3718.6706 DIHED = 5438.5600 1-4 NB = 1773.9364 1-4 EEL = 24377.7099 VDWAALS = 52488.7353 EELEC = -485498.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 194718.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318166.3568 EKtot = 78379.6425 EPtot = -396545.9993 BOND = 1452.5041 ANGLE = 3735.8921 DIHED = 5364.6177 1-4 NB = 1776.6642 1-4 EEL = 24344.4958 VDWAALS = 52928.9023 EELEC = -486149.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 194719.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318164.9659 EKtot = 77904.9171 EPtot = -396069.8830 BOND = 1380.9003 ANGLE = 3783.0054 DIHED = 5444.2513 1-4 NB = 1788.3724 1-4 EEL = 24437.6765 VDWAALS = 52713.0382 EELEC = -485617.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 194720.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318166.1910 EKtot = 77946.9129 EPtot = -396113.1039 BOND = 1344.7794 ANGLE = 3676.3904 DIHED = 5361.3399 1-4 NB = 1786.0225 1-4 EEL = 24467.0006 VDWAALS = 52682.7431 EELEC = -485431.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 194721.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318167.0734 EKtot = 78083.8954 EPtot = -396250.9688 BOND = 1396.5554 ANGLE = 3720.2198 DIHED = 5411.7890 1-4 NB = 1765.4859 1-4 EEL = 24395.3447 VDWAALS = 52209.8796 EELEC = -485150.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 194722.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318167.4091 EKtot = 77962.1481 EPtot = -396129.5573 BOND = 1345.3689 ANGLE = 3738.8542 DIHED = 5390.4307 1-4 NB = 1802.0663 1-4 EEL = 24342.7293 VDWAALS = 52365.8970 EELEC = -485114.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 194723.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318165.8792 EKtot = 78238.5489 EPtot = -396404.4281 BOND = 1322.5013 ANGLE = 3792.1269 DIHED = 5383.8268 1-4 NB = 1774.6466 1-4 EEL = 24376.5766 VDWAALS = 52890.0642 EELEC = -485944.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 194724.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318165.7935 EKtot = 78303.3633 EPtot = -396469.1568 BOND = 1397.7640 ANGLE = 3682.8738 DIHED = 5400.6129 1-4 NB = 1790.1772 1-4 EEL = 24422.7030 VDWAALS = 52678.8893 EELEC = -485842.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 194725.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318165.8039 EKtot = 78181.8416 EPtot = -396347.6454 BOND = 1369.7508 ANGLE = 3717.6513 DIHED = 5408.4937 1-4 NB = 1792.5505 1-4 EEL = 24492.0923 VDWAALS = 52572.7812 EELEC = -485700.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 194726.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318167.9297 EKtot = 78153.0216 EPtot = -396320.9513 BOND = 1371.4436 ANGLE = 3781.3240 DIHED = 5427.6968 1-4 NB = 1779.2386 1-4 EEL = 24415.6442 VDWAALS = 52652.0505 EELEC = -485748.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 194727.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318168.4728 EKtot = 78300.0372 EPtot = -396468.5100 BOND = 1395.8843 ANGLE = 3747.1096 DIHED = 5384.1814 1-4 NB = 1759.8758 1-4 EEL = 24325.4507 VDWAALS = 53086.8474 EELEC = -486167.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 194728.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318167.4355 EKtot = 78133.8800 EPtot = -396301.3155 BOND = 1412.2800 ANGLE = 3759.2758 DIHED = 5403.2178 1-4 NB = 1807.7262 1-4 EEL = 24367.2956 VDWAALS = 52501.5296 EELEC = -485552.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 194729.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318166.8831 EKtot = 78119.0796 EPtot = -396285.9626 BOND = 1410.4440 ANGLE = 3817.3664 DIHED = 5426.9654 1-4 NB = 1787.1974 1-4 EEL = 24388.6942 VDWAALS = 52639.9808 EELEC = -485756.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 194730.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318168.6571 EKtot = 78167.2884 EPtot = -396335.9455 BOND = 1348.1677 ANGLE = 3748.2077 DIHED = 5391.1834 1-4 NB = 1807.4357 1-4 EEL = 24351.3769 VDWAALS = 52413.4969 EELEC = -485395.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 194731.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318167.8219 EKtot = 78340.8260 EPtot = -396508.6479 BOND = 1391.9205 ANGLE = 3739.6383 DIHED = 5441.2326 1-4 NB = 1796.4758 1-4 EEL = 24403.2723 VDWAALS = 52435.6385 EELEC = -485716.8260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 194732.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318167.1889 EKtot = 78149.7085 EPtot = -396316.8974 BOND = 1344.9102 ANGLE = 3827.1019 DIHED = 5405.5407 1-4 NB = 1804.3079 1-4 EEL = 24491.1266 VDWAALS = 52611.6072 EELEC = -485801.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 194733.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318167.1332 EKtot = 77946.7638 EPtot = -396113.8970 BOND = 1403.0650 ANGLE = 3766.9784 DIHED = 5400.2562 1-4 NB = 1817.0745 1-4 EEL = 24360.1959 VDWAALS = 52362.8813 EELEC = -485224.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 194734.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.6549 EKtot = 78058.9321 EPtot = -396224.5870 BOND = 1416.2295 ANGLE = 3761.0747 DIHED = 5401.8232 1-4 NB = 1806.7498 1-4 EEL = 24437.2605 VDWAALS = 52207.9412 EELEC = -485255.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 194735.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318165.8837 EKtot = 78079.8561 EPtot = -396245.7399 BOND = 1377.6406 ANGLE = 3753.6357 DIHED = 5403.9206 1-4 NB = 1809.3619 1-4 EEL = 24381.2703 VDWAALS = 52425.7696 EELEC = -485397.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 194736.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318166.2817 EKtot = 78000.9458 EPtot = -396167.2275 BOND = 1385.4046 ANGLE = 3719.7128 DIHED = 5407.6265 1-4 NB = 1804.6259 1-4 EEL = 24399.6337 VDWAALS = 52588.0899 EELEC = -485472.3209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 194737.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318168.3567 EKtot = 78319.2664 EPtot = -396487.6230 BOND = 1401.7080 ANGLE = 3677.6766 DIHED = 5409.7351 1-4 NB = 1809.3443 1-4 EEL = 24373.1963 VDWAALS = 52120.9073 EELEC = -485280.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 194738.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.6384 EKtot = 78283.1975 EPtot = -396450.8359 BOND = 1351.7737 ANGLE = 3711.9919 DIHED = 5416.4995 1-4 NB = 1786.6429 1-4 EEL = 24428.9635 VDWAALS = 52339.7914 EELEC = -485486.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 194739.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318167.7137 EKtot = 77818.0044 EPtot = -395985.7181 BOND = 1409.9612 ANGLE = 3803.7555 DIHED = 5396.6413 1-4 NB = 1782.9054 1-4 EEL = 24394.5694 VDWAALS = 51819.2033 EELEC = -484592.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 194740.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.6225 EKtot = 78026.3001 EPtot = -396192.9226 BOND = 1438.9005 ANGLE = 3701.7881 DIHED = 5461.0700 1-4 NB = 1748.3210 1-4 EEL = 24410.1691 VDWAALS = 52565.3556 EELEC = -485518.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 194741.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.7095 EKtot = 78084.7977 EPtot = -396251.5073 BOND = 1351.0590 ANGLE = 3684.1550 DIHED = 5415.6332 1-4 NB = 1825.1873 1-4 EEL = 24483.6468 VDWAALS = 52297.2741 EELEC = -485308.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 194742.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318167.2971 EKtot = 78113.4337 EPtot = -396280.7308 BOND = 1424.2802 ANGLE = 3679.2475 DIHED = 5357.8221 1-4 NB = 1796.5462 1-4 EEL = 24383.0546 VDWAALS = 52229.7177 EELEC = -485151.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 194743.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318165.9336 EKtot = 78069.4877 EPtot = -396235.4213 BOND = 1441.5507 ANGLE = 3659.1862 DIHED = 5395.8221 1-4 NB = 1784.5526 1-4 EEL = 24370.3400 VDWAALS = 52331.3710 EELEC = -485218.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 194744.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318167.5235 EKtot = 78154.0005 EPtot = -396321.5240 BOND = 1405.8247 ANGLE = 3688.1793 DIHED = 5378.8822 1-4 NB = 1776.1450 1-4 EEL = 24395.0751 VDWAALS = 51484.3182 EELEC = -484449.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9665E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 194745.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318166.2712 EKtot = 78073.0864 EPtot = -396239.3576 BOND = 1433.0654 ANGLE = 3708.8867 DIHED = 5380.2562 1-4 NB = 1790.7684 1-4 EEL = 24452.5141 VDWAALS = 52297.2976 EELEC = -485302.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4225E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 194746.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318167.9898 EKtot = 78261.7049 EPtot = -396429.6947 BOND = 1392.5915 ANGLE = 3667.9984 DIHED = 5392.8400 1-4 NB = 1789.8660 1-4 EEL = 24344.3150 VDWAALS = 52485.2049 EELEC = -485502.5105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 194747.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.2256 EKtot = 77992.6086 EPtot = -396158.8342 BOND = 1391.1675 ANGLE = 3706.4822 DIHED = 5390.5355 1-4 NB = 1796.9221 1-4 EEL = 24424.3265 VDWAALS = 52302.4845 EELEC = -485170.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 194748.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318167.4042 EKtot = 78204.6391 EPtot = -396372.0433 BOND = 1435.0519 ANGLE = 3676.5482 DIHED = 5406.2792 1-4 NB = 1782.8801 1-4 EEL = 24349.2012 VDWAALS = 52479.2901 EELEC = -485501.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 194749.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318166.3110 EKtot = 78034.0470 EPtot = -396200.3580 BOND = 1398.5793 ANGLE = 3781.5574 DIHED = 5358.3535 1-4 NB = 1795.1903 1-4 EEL = 24404.1041 VDWAALS = 52625.0445 EELEC = -485563.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 194750.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318165.5374 EKtot = 78240.3405 EPtot = -396405.8779 BOND = 1390.2933 ANGLE = 3734.0766 DIHED = 5391.9625 1-4 NB = 1818.0487 1-4 EEL = 24367.3888 VDWAALS = 52031.1330 EELEC = -485138.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 194751.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318166.5716 EKtot = 78379.4972 EPtot = -396546.0688 BOND = 1409.4122 ANGLE = 3706.4135 DIHED = 5365.4754 1-4 NB = 1779.2777 1-4 EEL = 24352.6525 VDWAALS = 52793.5436 EELEC = -485952.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 194752.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318167.3993 EKtot = 78232.6020 EPtot = -396400.0013 BOND = 1422.6049 ANGLE = 3693.5785 DIHED = 5354.4546 1-4 NB = 1817.4100 1-4 EEL = 24398.9334 VDWAALS = 52196.0695 EELEC = -485283.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 194753.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318165.9928 EKtot = 77940.0117 EPtot = -396106.0045 BOND = 1406.6110 ANGLE = 3791.3470 DIHED = 5415.0766 1-4 NB = 1772.1460 1-4 EEL = 24343.9734 VDWAALS = 52452.3619 EELEC = -485287.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 194754.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318167.3465 EKtot = 77953.3786 EPtot = -396120.7251 BOND = 1388.4491 ANGLE = 3672.8246 DIHED = 5391.9575 1-4 NB = 1813.7712 1-4 EEL = 24390.3180 VDWAALS = 52331.4052 EELEC = -485109.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 194755.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318166.5982 EKtot = 78074.7429 EPtot = -396241.3410 BOND = 1376.6882 ANGLE = 3749.4612 DIHED = 5348.0961 1-4 NB = 1782.2480 1-4 EEL = 24352.0064 VDWAALS = 52813.3762 EELEC = -485663.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 194756.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318167.8584 EKtot = 77936.9973 EPtot = -396104.8557 BOND = 1415.8191 ANGLE = 3722.9902 DIHED = 5430.3905 1-4 NB = 1775.0373 1-4 EEL = 24441.8989 VDWAALS = 52739.8739 EELEC = -485630.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 194757.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318166.3255 EKtot = 78238.0264 EPtot = -396404.3518 BOND = 1379.4885 ANGLE = 3688.9420 DIHED = 5421.6521 1-4 NB = 1822.7754 1-4 EEL = 24456.5646 VDWAALS = 52866.9088 EELEC = -486040.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 194758.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.8290 EKtot = 78159.7405 EPtot = -396326.5694 BOND = 1398.3825 ANGLE = 3715.8477 DIHED = 5409.8680 1-4 NB = 1765.5746 1-4 EEL = 24394.7891 VDWAALS = 52117.8355 EELEC = -485128.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 194759.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318167.8489 EKtot = 78258.1423 EPtot = -396425.9912 BOND = 1396.7285 ANGLE = 3747.2570 DIHED = 5390.4731 1-4 NB = 1778.5184 1-4 EEL = 24378.0878 VDWAALS = 52352.4296 EELEC = -485469.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 194760.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318165.4835 EKtot = 77870.3241 EPtot = -396035.8075 BOND = 1403.1320 ANGLE = 3764.1997 DIHED = 5396.9327 1-4 NB = 1773.3194 1-4 EEL = 24371.3511 VDWAALS = 52155.0295 EELEC = -484899.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 194761.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318166.9968 EKtot = 78090.4585 EPtot = -396257.4553 BOND = 1398.0746 ANGLE = 3756.4703 DIHED = 5397.9021 1-4 NB = 1802.6696 1-4 EEL = 24418.8280 VDWAALS = 52487.2858 EELEC = -485518.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 194762.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318165.7199 EKtot = 78044.8890 EPtot = -396210.6088 BOND = 1479.2992 ANGLE = 3769.7577 DIHED = 5422.9013 1-4 NB = 1741.4681 1-4 EEL = 24264.2066 VDWAALS = 52861.8910 EELEC = -485750.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 194763.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318166.7516 EKtot = 77968.2149 EPtot = -396134.9665 BOND = 1441.8224 ANGLE = 3761.6290 DIHED = 5359.0502 1-4 NB = 1764.0897 1-4 EEL = 24311.8164 VDWAALS = 52556.3243 EELEC = -485329.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 194764.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318167.8431 EKtot = 78224.7192 EPtot = -396392.5624 BOND = 1440.2114 ANGLE = 3677.0288 DIHED = 5391.1088 1-4 NB = 1769.1172 1-4 EEL = 24334.0195 VDWAALS = 52452.0900 EELEC = -485456.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 194765.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318168.4812 EKtot = 78121.3134 EPtot = -396289.7946 BOND = 1407.0226 ANGLE = 3632.5249 DIHED = 5416.6677 1-4 NB = 1801.9562 1-4 EEL = 24486.2316 VDWAALS = 52163.3911 EELEC = -485197.5886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 194766.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318167.4189 EKtot = 77768.7278 EPtot = -395936.1467 BOND = 1418.1348 ANGLE = 3705.8520 DIHED = 5370.0159 1-4 NB = 1802.2141 1-4 EEL = 24419.9834 VDWAALS = 52319.4159 EELEC = -484971.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 194767.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318165.1600 EKtot = 77814.8562 EPtot = -395980.0162 BOND = 1378.0180 ANGLE = 3813.8563 DIHED = 5404.4922 1-4 NB = 1786.0409 1-4 EEL = 24344.4987 VDWAALS = 52913.5178 EELEC = -485620.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 194768.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318164.6771 EKtot = 77815.7005 EPtot = -395980.3777 BOND = 1417.5428 ANGLE = 3745.2528 DIHED = 5388.0941 1-4 NB = 1796.0240 1-4 EEL = 24396.3933 VDWAALS = 52209.1653 EELEC = -484932.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4184E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 194769.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318164.5332 EKtot = 78131.4815 EPtot = -396296.0147 BOND = 1378.4819 ANGLE = 3726.7235 DIHED = 5423.9440 1-4 NB = 1820.4238 1-4 EEL = 24423.9813 VDWAALS = 52291.9358 EELEC = -485361.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 194770.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318166.6674 EKtot = 78029.0369 EPtot = -396195.7043 BOND = 1437.8276 ANGLE = 3688.8912 DIHED = 5345.9340 1-4 NB = 1781.5950 1-4 EEL = 24361.1641 VDWAALS = 52806.0384 EELEC = -485617.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 194771.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.5171 EKtot = 78183.5047 EPtot = -396350.0217 BOND = 1347.7483 ANGLE = 3662.1650 DIHED = 5425.7885 1-4 NB = 1782.2980 1-4 EEL = 24404.1501 VDWAALS = 53035.6632 EELEC = -486007.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 194772.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318166.9810 EKtot = 78170.4630 EPtot = -396337.4440 BOND = 1395.3394 ANGLE = 3751.6853 DIHED = 5415.3617 1-4 NB = 1778.2979 1-4 EEL = 24358.4601 VDWAALS = 52681.0379 EELEC = -485717.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 194773.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318167.7153 EKtot = 78136.1523 EPtot = -396303.8677 BOND = 1300.1726 ANGLE = 3800.5645 DIHED = 5377.8120 1-4 NB = 1791.9829 1-4 EEL = 24353.3464 VDWAALS = 52033.3200 EELEC = -484961.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 194774.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318166.6577 EKtot = 78040.0509 EPtot = -396206.7087 BOND = 1396.9714 ANGLE = 3744.1081 DIHED = 5411.8271 1-4 NB = 1797.3759 1-4 EEL = 24389.8639 VDWAALS = 52794.2629 EELEC = -485741.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 194775.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318168.2769 EKtot = 78426.8013 EPtot = -396595.0782 BOND = 1397.3748 ANGLE = 3710.3665 DIHED = 5406.3500 1-4 NB = 1789.4897 1-4 EEL = 24355.8367 VDWAALS = 52137.8108 EELEC = -485392.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 194776.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318168.3803 EKtot = 78138.2289 EPtot = -396306.6092 BOND = 1408.3506 ANGLE = 3716.6945 DIHED = 5403.1166 1-4 NB = 1819.8771 1-4 EEL = 24424.1438 VDWAALS = 52543.9971 EELEC = -485622.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 194777.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.5978 EKtot = 78236.3887 EPtot = -396403.9866 BOND = 1412.3412 ANGLE = 3717.2814 DIHED = 5382.8001 1-4 NB = 1770.5783 1-4 EEL = 24361.1857 VDWAALS = 52369.6726 EELEC = -485417.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 194778.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318168.0745 EKtot = 78176.1134 EPtot = -396344.1879 BOND = 1393.0579 ANGLE = 3724.2733 DIHED = 5435.1469 1-4 NB = 1782.9827 1-4 EEL = 24403.4580 VDWAALS = 52040.5167 EELEC = -485123.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 194779.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318166.8180 EKtot = 78311.4853 EPtot = -396478.3032 BOND = 1381.6131 ANGLE = 3764.3280 DIHED = 5443.6418 1-4 NB = 1788.9580 1-4 EEL = 24380.0172 VDWAALS = 52575.5645 EELEC = -485812.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 194780.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318166.0244 EKtot = 77894.6733 EPtot = -396060.6977 BOND = 1399.8883 ANGLE = 3725.5391 DIHED = 5420.6139 1-4 NB = 1799.6310 1-4 EEL = 24386.6825 VDWAALS = 52333.4236 EELEC = -485126.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 194781.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318167.5116 EKtot = 78115.1281 EPtot = -396282.6397 BOND = 1417.8751 ANGLE = 3752.1531 DIHED = 5448.2144 1-4 NB = 1779.6091 1-4 EEL = 24355.9215 VDWAALS = 52319.4310 EELEC = -485355.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 194782.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318167.3564 EKtot = 78046.8475 EPtot = -396214.2039 BOND = 1420.0158 ANGLE = 3680.4352 DIHED = 5429.2995 1-4 NB = 1788.5715 1-4 EEL = 24391.4463 VDWAALS = 52035.9152 EELEC = -484959.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 194783.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318166.7677 EKtot = 78034.2444 EPtot = -396201.0121 BOND = 1345.6212 ANGLE = 3721.7922 DIHED = 5383.0058 1-4 NB = 1784.2337 1-4 EEL = 24387.5582 VDWAALS = 51826.8327 EELEC = -484650.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 194784.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318166.8876 EKtot = 77926.7490 EPtot = -396093.6366 BOND = 1370.7929 ANGLE = 3658.1109 DIHED = 5393.1409 1-4 NB = 1801.1678 1-4 EEL = 24415.1876 VDWAALS = 52307.9364 EELEC = -485039.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6322E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 194785.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.0462 EKtot = 78113.1979 EPtot = -396279.2441 BOND = 1367.8887 ANGLE = 3758.8964 DIHED = 5394.7734 1-4 NB = 1806.0955 1-4 EEL = 24311.5994 VDWAALS = 52614.9609 EELEC = -485533.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 194786.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318167.2503 EKtot = 78273.3592 EPtot = -396440.6095 BOND = 1340.0998 ANGLE = 3775.1984 DIHED = 5394.2956 1-4 NB = 1773.1873 1-4 EEL = 24341.4687 VDWAALS = 51969.0854 EELEC = -485033.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 194787.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318166.3599 EKtot = 78348.2566 EPtot = -396514.6165 BOND = 1352.0476 ANGLE = 3728.7591 DIHED = 5376.6869 1-4 NB = 1799.0666 1-4 EEL = 24307.0846 VDWAALS = 52646.2074 EELEC = -485724.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 194788.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318164.5603 EKtot = 78212.0958 EPtot = -396376.6561 BOND = 1396.5833 ANGLE = 3712.5124 DIHED = 5379.8391 1-4 NB = 1804.8342 1-4 EEL = 24377.2406 VDWAALS = 52904.1787 EELEC = -485951.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 194789.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318166.9433 EKtot = 77909.5523 EPtot = -396076.4956 BOND = 1392.7440 ANGLE = 3759.3495 DIHED = 5406.1255 1-4 NB = 1781.3371 1-4 EEL = 24333.9763 VDWAALS = 52490.0164 EELEC = -485240.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 194790.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318166.0084 EKtot = 78221.3304 EPtot = -396387.3387 BOND = 1466.8492 ANGLE = 3654.8850 DIHED = 5399.2800 1-4 NB = 1786.5476 1-4 EEL = 24372.2523 VDWAALS = 52390.3293 EELEC = -485457.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 194791.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318168.3009 EKtot = 78256.4518 EPtot = -396424.7527 BOND = 1395.0719 ANGLE = 3670.2106 DIHED = 5403.8773 1-4 NB = 1754.2304 1-4 EEL = 24392.7060 VDWAALS = 52214.4771 EELEC = -485255.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 194792.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318166.0673 EKtot = 77874.8952 EPtot = -396040.9625 BOND = 1380.4094 ANGLE = 3785.8595 DIHED = 5382.0174 1-4 NB = 1816.5424 1-4 EEL = 24417.3246 VDWAALS = 51998.8211 EELEC = -484821.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 194793.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318167.5869 EKtot = 78237.7175 EPtot = -396405.3044 BOND = 1364.8365 ANGLE = 3733.7455 DIHED = 5427.6375 1-4 NB = 1808.1116 1-4 EEL = 24406.3207 VDWAALS = 52193.0944 EELEC = -485339.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 194794.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318165.9019 EKtot = 77909.0167 EPtot = -396074.9186 BOND = 1323.1211 ANGLE = 3794.1506 DIHED = 5415.0603 1-4 NB = 1790.7055 1-4 EEL = 24343.8424 VDWAALS = 52854.1331 EELEC = -485595.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 194795.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318165.9613 EKtot = 78354.9225 EPtot = -396520.8838 BOND = 1318.4669 ANGLE = 3749.5867 DIHED = 5376.4098 1-4 NB = 1795.9492 1-4 EEL = 24408.5777 VDWAALS = 52693.2544 EELEC = -485863.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 194796.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.9662 EKtot = 77964.9881 EPtot = -396130.9542 BOND = 1428.1978 ANGLE = 3755.7711 DIHED = 5374.2254 1-4 NB = 1780.9049 1-4 EEL = 24362.5534 VDWAALS = 52901.4752 EELEC = -485734.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 194797.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318166.4736 EKtot = 78512.0583 EPtot = -396678.5319 BOND = 1372.3751 ANGLE = 3732.5365 DIHED = 5363.0256 1-4 NB = 1806.3177 1-4 EEL = 24408.0085 VDWAALS = 52780.0350 EELEC = -486140.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 194798.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318165.9278 EKtot = 78017.9439 EPtot = -396183.8717 BOND = 1394.1856 ANGLE = 3670.4410 DIHED = 5402.1020 1-4 NB = 1797.3497 1-4 EEL = 24457.2119 VDWAALS = 52803.7932 EELEC = -485708.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 194799.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318166.5205 EKtot = 78108.1543 EPtot = -396274.6748 BOND = 1368.0288 ANGLE = 3665.0281 DIHED = 5409.7037 1-4 NB = 1816.1314 1-4 EEL = 24491.6685 VDWAALS = 52267.3444 EELEC = -485292.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 194800.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318166.9518 EKtot = 78025.1590 EPtot = -396192.1108 BOND = 1412.5146 ANGLE = 3711.5365 DIHED = 5403.5787 1-4 NB = 1783.0433 1-4 EEL = 24348.2657 VDWAALS = 52542.3335 EELEC = -485393.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3332E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 194800.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318167.0239 EKtot = 78107.1381 EPtot = -396274.1620 BOND = 1394.6002 ANGLE = 3706.7791 DIHED = 5386.1777 1-4 NB = 1790.4442 1-4 EEL = 24351.5930 VDWAALS = 52440.2752 EELEC = -485344.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7917E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 194800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9531 EKtot = 178.6214 EPtot = 178.9454 BOND = 30.5854 ANGLE = 48.0648 DIHED = 25.2371 1-4 NB = 17.9129 1-4 EEL = 42.9496 VDWAALS = 295.7914 EELEC = 377.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1265 Ewald error estimate: 0.4456E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8882.96 30.24 | Nonbond 19740.39 67.20 | Bond 4.11 0.01 | Angle 29.69 0.10 | Dihedral 121.91 0.41 | Shake 171.85 0.58 | RunMD 425.02 1.45 | Other 1.18 0.00 | ------------------------------ | Total 29377.10 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.85 3.05 | Build List 920.38 3.13 | --------------------------------- | Total 1817.23 6.19 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11388.33 38.77 | Exclude Masked 261.24 0.89 | Other 1225.28 4.17 | --------------------------------- | Total 12874.85 43.83 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 341.53 1.16 | Grid Charges 278.39 0.95 | Scalar Sum 1309.23 4.46 | Gradient Sum 467.92 1.59 | FFT 2594.59 8.83 | --------------------------------- | Total 4991.65 16.99 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.78 0.16 | Image Reassign 9.31 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 56.13 0.19 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 30963.45 seconds | Master Total CPU time: 30964.47 seconds 8.60 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31044 seconds | Master Total wall time: 31045 seconds 8.62 hours