------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/14/2009 at 13:55:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod364.out | INPCRD: 123_1SVT_chainA_apo_prod363.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod364.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod364.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 =356800.000 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) = 356801.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318022.1625 EKtot = 78424.7140 EPtot = -396446.8765 BOND = 1406.8837 ANGLE = 3678.2823 DIHED = 5392.5179 1-4 NB = 1796.8914 1-4 EEL = 24293.9626 VDWAALS = 52475.7591 EELEC = -485491.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 356802.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318020.0102 EKtot = 78234.0942 EPtot = -396254.1044 BOND = 1444.0885 ANGLE = 3762.7661 DIHED = 5346.9947 1-4 NB = 1760.0197 1-4 EEL = 24323.1362 VDWAALS = 52552.0551 EELEC = -485443.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 356803.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318021.2760 EKtot = 78332.3452 EPtot = -396353.6213 BOND = 1371.3239 ANGLE = 3818.8451 DIHED = 5380.7704 1-4 NB = 1779.0892 1-4 EEL = 24320.6173 VDWAALS = 52719.1254 EELEC = -485743.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 356804.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318020.2837 EKtot = 78027.0722 EPtot = -396047.3560 BOND = 1424.5807 ANGLE = 3781.7782 DIHED = 5393.0879 1-4 NB = 1792.8772 1-4 EEL = 24333.4491 VDWAALS = 52483.6645 EELEC = -485256.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 356805.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318020.2358 EKtot = 77903.5453 EPtot = -395923.7812 BOND = 1414.2495 ANGLE = 3703.9200 DIHED = 5396.4289 1-4 NB = 1809.3549 1-4 EEL = 24426.2337 VDWAALS = 52678.6566 EELEC = -485352.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 356806.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318020.2340 EKtot = 78049.6117 EPtot = -396069.8457 BOND = 1404.6533 ANGLE = 3731.1761 DIHED = 5391.1412 1-4 NB = 1763.3560 1-4 EEL = 24287.4097 VDWAALS = 53049.8969 EELEC = -485697.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 356807.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318020.6111 EKtot = 78092.7603 EPtot = -396113.3714 BOND = 1324.7257 ANGLE = 3727.1412 DIHED = 5381.5561 1-4 NB = 1795.2865 1-4 EEL = 24359.8710 VDWAALS = 52131.1277 EELEC = -484833.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 356808.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318020.2650 EKtot = 78156.7295 EPtot = -396176.9945 BOND = 1372.2456 ANGLE = 3716.1323 DIHED = 5398.6147 1-4 NB = 1798.9636 1-4 EEL = 24327.1419 VDWAALS = 52213.9000 EELEC = -485003.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 356809.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318020.8772 EKtot = 78193.1359 EPtot = -396214.0131 BOND = 1339.3561 ANGLE = 3699.4822 DIHED = 5376.6336 1-4 NB = 1822.6019 1-4 EEL = 24321.9052 VDWAALS = 52710.1568 EELEC = -485484.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 356810.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318020.5719 EKtot = 78371.2295 EPtot = -396391.8014 BOND = 1378.5040 ANGLE = 3719.8982 DIHED = 5380.2206 1-4 NB = 1763.9986 1-4 EEL = 24382.1819 VDWAALS = 52260.4471 EELEC = -485277.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 356811.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318021.0353 EKtot = 77951.4448 EPtot = -395972.4801 BOND = 1439.7668 ANGLE = 3719.6646 DIHED = 5354.9436 1-4 NB = 1789.0851 1-4 EEL = 24345.5899 VDWAALS = 52505.9590 EELEC = -485127.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 356812.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318021.6675 EKtot = 78162.5527 EPtot = -396184.2202 BOND = 1322.6595 ANGLE = 3722.9835 DIHED = 5386.3134 1-4 NB = 1813.2657 1-4 EEL = 24303.8652 VDWAALS = 51886.6520 EELEC = -484619.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 356813.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318021.6582 EKtot = 78239.7579 EPtot = -396261.4161 BOND = 1379.1564 ANGLE = 3757.5266 DIHED = 5325.5761 1-4 NB = 1791.1275 1-4 EEL = 24425.9440 VDWAALS = 52972.3485 EELEC = -485913.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 356814.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318021.0600 EKtot = 78205.7922 EPtot = -396226.8523 BOND = 1399.1640 ANGLE = 3706.3644 DIHED = 5341.3003 1-4 NB = 1798.3362 1-4 EEL = 24409.9970 VDWAALS = 52304.8365 EELEC = -485186.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 356815.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318021.1700 EKtot = 78310.7914 EPtot = -396331.9614 BOND = 1386.8456 ANGLE = 3709.3733 DIHED = 5383.4083 1-4 NB = 1797.2485 1-4 EEL = 24325.7679 VDWAALS = 52164.0461 EELEC = -485098.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 356816.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318021.1468 EKtot = 77864.8772 EPtot = -395886.0239 BOND = 1422.8695 ANGLE = 3649.4320 DIHED = 5369.0086 1-4 NB = 1809.4042 1-4 EEL = 24386.9384 VDWAALS = 52303.6588 EELEC = -484827.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 356817.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318020.8323 EKtot = 78211.8706 EPtot = -396232.7029 BOND = 1379.7393 ANGLE = 3743.8638 DIHED = 5408.4826 1-4 NB = 1802.9799 1-4 EEL = 24291.3548 VDWAALS = 52701.2697 EELEC = -485560.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 356818.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318020.7727 EKtot = 78013.6485 EPtot = -396034.4212 BOND = 1432.9096 ANGLE = 3758.6007 DIHED = 5352.9415 1-4 NB = 1783.1361 1-4 EEL = 24306.3124 VDWAALS = 52334.0840 EELEC = -485002.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 356819.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318020.5576 EKtot = 77713.1550 EPtot = -395733.7126 BOND = 1408.5688 ANGLE = 3735.4935 DIHED = 5376.5176 1-4 NB = 1767.8266 1-4 EEL = 24299.0703 VDWAALS = 52232.7951 EELEC = -484553.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 356820.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318022.4647 EKtot = 78306.9706 EPtot = -396329.4353 BOND = 1379.0232 ANGLE = 3720.0642 DIHED = 5414.5423 1-4 NB = 1794.4796 1-4 EEL = 24368.6976 VDWAALS = 52296.3340 EELEC = -485302.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 356821.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318020.0851 EKtot = 77945.2535 EPtot = -395965.3385 BOND = 1465.4400 ANGLE = 3783.7496 DIHED = 5369.3871 1-4 NB = 1757.8009 1-4 EEL = 24308.3633 VDWAALS = 52676.3279 EELEC = -485326.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 356822.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318020.5320 EKtot = 78215.2089 EPtot = -396235.7409 BOND = 1436.9580 ANGLE = 3787.7290 DIHED = 5381.3509 1-4 NB = 1793.7051 1-4 EEL = 24339.3477 VDWAALS = 52459.2489 EELEC = -485434.0806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 356823.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318019.0923 EKtot = 77889.2111 EPtot = -395908.3034 BOND = 1447.5137 ANGLE = 3840.1104 DIHED = 5375.1066 1-4 NB = 1777.1871 1-4 EEL = 24261.8909 VDWAALS = 52482.7460 EELEC = -485092.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 356824.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318020.5606 EKtot = 78260.1589 EPtot = -396280.7195 BOND = 1421.9048 ANGLE = 3694.5234 DIHED = 5359.5197 1-4 NB = 1804.9225 1-4 EEL = 24367.6521 VDWAALS = 52578.9235 EELEC = -485508.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 356825.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318019.6231 EKtot = 78080.4541 EPtot = -396100.0772 BOND = 1406.7130 ANGLE = 3777.9575 DIHED = 5382.8634 1-4 NB = 1775.2856 1-4 EEL = 24357.9470 VDWAALS = 52398.9976 EELEC = -485199.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 356826.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318021.9128 EKtot = 78235.2573 EPtot = -396257.1702 BOND = 1411.5783 ANGLE = 3712.0750 DIHED = 5378.7675 1-4 NB = 1806.4835 1-4 EEL = 24332.3010 VDWAALS = 52158.5424 EELEC = -485056.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 356827.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318020.8614 EKtot = 78094.5708 EPtot = -396115.4322 BOND = 1374.4138 ANGLE = 3708.7744 DIHED = 5391.8642 1-4 NB = 1814.7746 1-4 EEL = 24310.7691 VDWAALS = 52582.0261 EELEC = -485298.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 356828.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318020.3035 EKtot = 78159.8977 EPtot = -396180.2012 BOND = 1388.7360 ANGLE = 3638.2059 DIHED = 5390.7957 1-4 NB = 1764.6669 1-4 EEL = 24327.8265 VDWAALS = 52303.3058 EELEC = -484993.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 356829.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318019.5360 EKtot = 78109.9796 EPtot = -396129.5156 BOND = 1424.4005 ANGLE = 3714.4406 DIHED = 5379.2793 1-4 NB = 1777.3410 1-4 EEL = 24349.0881 VDWAALS = 52538.2548 EELEC = -485312.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 356830.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318019.5238 EKtot = 78267.2719 EPtot = -396286.7958 BOND = 1381.2156 ANGLE = 3748.9067 DIHED = 5398.1620 1-4 NB = 1771.0255 1-4 EEL = 24300.9696 VDWAALS = 52243.8718 EELEC = -485130.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 356831.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318020.4311 EKtot = 78214.2636 EPtot = -396234.6947 BOND = 1394.6707 ANGLE = 3671.3015 DIHED = 5419.5531 1-4 NB = 1775.2193 1-4 EEL = 24341.0571 VDWAALS = 52503.9338 EELEC = -485340.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 356832.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318021.8180 EKtot = 77871.7260 EPtot = -395893.5441 BOND = 1444.2206 ANGLE = 3767.6803 DIHED = 5421.0759 1-4 NB = 1750.2124 1-4 EEL = 24237.3212 VDWAALS = 52410.4475 EELEC = -484924.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 356833.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318020.2813 EKtot = 78270.3077 EPtot = -396290.5890 BOND = 1444.4330 ANGLE = 3682.7900 DIHED = 5395.3786 1-4 NB = 1808.8591 1-4 EEL = 24404.2475 VDWAALS = 52425.7001 EELEC = -485451.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 356834.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318020.6813 EKtot = 78216.8999 EPtot = -396237.5812 BOND = 1420.7966 ANGLE = 3748.2491 DIHED = 5455.4682 1-4 NB = 1801.4488 1-4 EEL = 24395.5590 VDWAALS = 52557.4441 EELEC = -485616.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 356835.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318018.8856 EKtot = 78053.8921 EPtot = -396072.7777 BOND = 1369.3983 ANGLE = 3768.8110 DIHED = 5386.2896 1-4 NB = 1776.8938 1-4 EEL = 24267.9275 VDWAALS = 52498.6283 EELEC = -485140.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 356836.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318021.8600 EKtot = 78266.4516 EPtot = -396288.3116 BOND = 1376.7654 ANGLE = 3698.2056 DIHED = 5400.2470 1-4 NB = 1815.1048 1-4 EEL = 24399.3862 VDWAALS = 52231.3115 EELEC = -485209.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 356837.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318021.8798 EKtot = 78386.6928 EPtot = -396408.5726 BOND = 1425.5095 ANGLE = 3735.1320 DIHED = 5378.0305 1-4 NB = 1788.2146 1-4 EEL = 24319.8994 VDWAALS = 52164.3836 EELEC = -485219.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 356838.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318019.6630 EKtot = 78261.3296 EPtot = -396280.9926 BOND = 1413.9034 ANGLE = 3722.0695 DIHED = 5382.4126 1-4 NB = 1785.6414 1-4 EEL = 24279.9197 VDWAALS = 52802.8269 EELEC = -485667.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 356839.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318020.7602 EKtot = 78095.5946 EPtot = -396116.3547 BOND = 1396.6125 ANGLE = 3711.9135 DIHED = 5373.2309 1-4 NB = 1766.1056 1-4 EEL = 24352.4868 VDWAALS = 52362.3667 EELEC = -485079.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 356840.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318020.5059 EKtot = 78122.8352 EPtot = -396143.3411 BOND = 1406.5334 ANGLE = 3764.2652 DIHED = 5377.1178 1-4 NB = 1817.7956 1-4 EEL = 24319.8212 VDWAALS = 52347.1204 EELEC = -485175.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 356841.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318019.9415 EKtot = 78200.5967 EPtot = -396220.5382 BOND = 1379.0868 ANGLE = 3732.5230 DIHED = 5366.1744 1-4 NB = 1797.8350 1-4 EEL = 24357.1372 VDWAALS = 52136.1464 EELEC = -484989.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 356842.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318021.0228 EKtot = 78246.6735 EPtot = -396267.6964 BOND = 1377.6755 ANGLE = 3719.5674 DIHED = 5369.2339 1-4 NB = 1799.6607 1-4 EEL = 24340.4105 VDWAALS = 52489.4235 EELEC = -485363.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 356843.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318020.0187 EKtot = 78051.9648 EPtot = -396071.9834 BOND = 1363.1556 ANGLE = 3723.9238 DIHED = 5413.1884 1-4 NB = 1793.0612 1-4 EEL = 24275.6628 VDWAALS = 52400.5233 EELEC = -485041.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 356844.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318020.0171 EKtot = 77993.9488 EPtot = -396013.9660 BOND = 1370.3383 ANGLE = 3659.8204 DIHED = 5360.0841 1-4 NB = 1803.9742 1-4 EEL = 24348.7672 VDWAALS = 52537.4588 EELEC = -485094.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 356845.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318021.7017 EKtot = 78348.7425 EPtot = -396370.4442 BOND = 1358.7913 ANGLE = 3643.8469 DIHED = 5347.6905 1-4 NB = 1805.4122 1-4 EEL = 24375.9065 VDWAALS = 52943.9516 EELEC = -485846.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 356846.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318021.7403 EKtot = 77997.6446 EPtot = -396019.3849 BOND = 1431.0722 ANGLE = 3784.4807 DIHED = 5387.8437 1-4 NB = 1796.3368 1-4 EEL = 24330.4725 VDWAALS = 52211.5954 EELEC = -484961.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9548E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 356847.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318022.0037 EKtot = 78473.0239 EPtot = -396495.0276 BOND = 1413.2319 ANGLE = 3700.4010 DIHED = 5331.3873 1-4 NB = 1785.2839 1-4 EEL = 24297.6191 VDWAALS = 52464.7113 EELEC = -485487.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 356848.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318020.5631 EKtot = 78172.0185 EPtot = -396192.5816 BOND = 1356.2777 ANGLE = 3756.5066 DIHED = 5383.7932 1-4 NB = 1777.6864 1-4 EEL = 24314.8167 VDWAALS = 51901.5312 EELEC = -484683.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 356849.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318020.4702 EKtot = 77856.7955 EPtot = -395877.2657 BOND = 1378.4088 ANGLE = 3714.8458 DIHED = 5357.3944 1-4 NB = 1792.2826 1-4 EEL = 24351.0282 VDWAALS = 52128.9776 EELEC = -484600.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 356850.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318022.4293 EKtot = 78340.6390 EPtot = -396363.0684 BOND = 1357.3588 ANGLE = 3682.3827 DIHED = 5400.8310 1-4 NB = 1798.4339 1-4 EEL = 24326.3556 VDWAALS = 52181.2964 EELEC = -485109.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 356851.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318019.4559 EKtot = 78127.7205 EPtot = -396147.1764 BOND = 1378.4071 ANGLE = 3690.6186 DIHED = 5373.9880 1-4 NB = 1763.9045 1-4 EEL = 24327.4120 VDWAALS = 52480.2875 EELEC = -485161.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 356852.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318020.4345 EKtot = 78322.2246 EPtot = -396342.6592 BOND = 1352.2902 ANGLE = 3673.9621 DIHED = 5394.2767 1-4 NB = 1795.4553 1-4 EEL = 24421.3644 VDWAALS = 52523.6137 EELEC = -485503.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 356853.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318021.4676 EKtot = 78017.2595 EPtot = -396038.7271 BOND = 1362.3086 ANGLE = 3683.2358 DIHED = 5422.3729 1-4 NB = 1799.6747 1-4 EEL = 24338.0955 VDWAALS = 51909.4888 EELEC = -484553.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 356854.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318019.9285 EKtot = 78108.0334 EPtot = -396127.9619 BOND = 1421.2809 ANGLE = 3653.2799 DIHED = 5394.9174 1-4 NB = 1773.2610 1-4 EEL = 24324.9980 VDWAALS = 51986.7687 EELEC = -484682.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 356855.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318020.4729 EKtot = 78037.7635 EPtot = -396058.2364 BOND = 1370.3657 ANGLE = 3743.0533 DIHED = 5405.6524 1-4 NB = 1776.6350 1-4 EEL = 24279.3269 VDWAALS = 52288.1200 EELEC = -484921.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 356856.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318020.2747 EKtot = 77937.6379 EPtot = -395957.9125 BOND = 1397.6464 ANGLE = 3744.9353 DIHED = 5394.8160 1-4 NB = 1800.9547 1-4 EEL = 24379.8538 VDWAALS = 51792.4517 EELEC = -484468.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 356857.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318019.8208 EKtot = 78047.5048 EPtot = -396067.3256 BOND = 1400.7791 ANGLE = 3743.4628 DIHED = 5403.5448 1-4 NB = 1795.4574 1-4 EEL = 24330.9869 VDWAALS = 52467.0814 EELEC = -485208.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 356858.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318020.4615 EKtot = 78416.1850 EPtot = -396436.6465 BOND = 1373.1896 ANGLE = 3756.8056 DIHED = 5343.1984 1-4 NB = 1759.8435 1-4 EEL = 24306.1978 VDWAALS = 52707.3579 EELEC = -485683.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 356859.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318020.5729 EKtot = 78050.8355 EPtot = -396071.4085 BOND = 1384.7542 ANGLE = 3659.9637 DIHED = 5349.9750 1-4 NB = 1781.6013 1-4 EEL = 24298.1615 VDWAALS = 52319.7221 EELEC = -484865.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4021E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 356860.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318020.5125 EKtot = 78098.2686 EPtot = -396118.7812 BOND = 1402.3669 ANGLE = 3716.9637 DIHED = 5385.7739 1-4 NB = 1785.6891 1-4 EEL = 24362.4226 VDWAALS = 52990.2701 EELEC = -485762.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 356861.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318020.6684 EKtot = 77904.2181 EPtot = -395924.8865 BOND = 1395.5864 ANGLE = 3706.7782 DIHED = 5338.8286 1-4 NB = 1795.6078 1-4 EEL = 24312.3440 VDWAALS = 51890.3414 EELEC = -484364.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 356862.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318020.5768 EKtot = 78135.0352 EPtot = -396155.6119 BOND = 1374.8373 ANGLE = 3729.1532 DIHED = 5379.2989 1-4 NB = 1757.6134 1-4 EEL = 24308.4570 VDWAALS = 52665.7369 EELEC = -485370.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 356863.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318020.2863 EKtot = 78288.4289 EPtot = -396308.7152 BOND = 1375.8254 ANGLE = 3686.9338 DIHED = 5364.3376 1-4 NB = 1798.5438 1-4 EEL = 24397.9906 VDWAALS = 51684.5538 EELEC = -484616.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 356864.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318021.2037 EKtot = 78048.3480 EPtot = -396069.5517 BOND = 1419.3143 ANGLE = 3617.7147 DIHED = 5393.5773 1-4 NB = 1813.4195 1-4 EEL = 24432.5573 VDWAALS = 51948.3404 EELEC = -484694.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 356865.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318021.4567 EKtot = 78102.1103 EPtot = -396123.5670 BOND = 1421.8984 ANGLE = 3749.5334 DIHED = 5366.8586 1-4 NB = 1771.6685 1-4 EEL = 24300.3329 VDWAALS = 52210.8229 EELEC = -484944.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 356866.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318020.9452 EKtot = 78106.4342 EPtot = -396127.3794 BOND = 1414.1008 ANGLE = 3718.0631 DIHED = 5417.7672 1-4 NB = 1794.2061 1-4 EEL = 24349.6789 VDWAALS = 52581.7026 EELEC = -485402.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 356867.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318022.2039 EKtot = 78338.7991 EPtot = -396361.0030 BOND = 1381.2667 ANGLE = 3627.3192 DIHED = 5379.8650 1-4 NB = 1790.6605 1-4 EEL = 24338.6304 VDWAALS = 52416.1363 EELEC = -485294.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 356868.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318019.7900 EKtot = 78338.6150 EPtot = -396358.4050 BOND = 1412.8855 ANGLE = 3727.8172 DIHED = 5385.7826 1-4 NB = 1811.6470 1-4 EEL = 24304.4412 VDWAALS = 52520.8913 EELEC = -485521.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 356869.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318019.7950 EKtot = 77828.8392 EPtot = -395848.6342 BOND = 1352.7814 ANGLE = 3729.7481 DIHED = 5375.4525 1-4 NB = 1836.6018 1-4 EEL = 24455.7622 VDWAALS = 52381.9046 EELEC = -484980.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 356870.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318020.9953 EKtot = 78125.9216 EPtot = -396146.9169 BOND = 1370.5496 ANGLE = 3726.8477 DIHED = 5365.4061 1-4 NB = 1790.2581 1-4 EEL = 24309.8224 VDWAALS = 52446.9231 EELEC = -485156.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 356871.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318022.4065 EKtot = 78372.0264 EPtot = -396394.4329 BOND = 1358.8530 ANGLE = 3684.2219 DIHED = 5389.6588 1-4 NB = 1798.9332 1-4 EEL = 24293.8238 VDWAALS = 52550.9733 EELEC = -485470.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 356872.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318020.5372 EKtot = 77990.9805 EPtot = -396011.5176 BOND = 1422.8671 ANGLE = 3725.0159 DIHED = 5407.7731 1-4 NB = 1774.6758 1-4 EEL = 24233.5648 VDWAALS = 52028.4969 EELEC = -484603.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 356873.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318021.9758 EKtot = 78378.7521 EPtot = -396400.7280 BOND = 1438.4879 ANGLE = 3671.4626 DIHED = 5361.6573 1-4 NB = 1808.0335 1-4 EEL = 24351.8161 VDWAALS = 52821.4788 EELEC = -485853.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 356874.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318020.7972 EKtot = 78005.1501 EPtot = -396025.9473 BOND = 1361.9920 ANGLE = 3752.5288 DIHED = 5399.2281 1-4 NB = 1813.9602 1-4 EEL = 24326.9373 VDWAALS = 52269.6972 EELEC = -484950.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 356875.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318022.1154 EKtot = 78216.8417 EPtot = -396238.9570 BOND = 1338.7384 ANGLE = 3735.2153 DIHED = 5395.1666 1-4 NB = 1786.2912 1-4 EEL = 24336.8601 VDWAALS = 52301.6714 EELEC = -485132.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 356876.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318021.7669 EKtot = 78214.9956 EPtot = -396236.7625 BOND = 1425.1481 ANGLE = 3738.8604 DIHED = 5356.4859 1-4 NB = 1791.7080 1-4 EEL = 24319.0628 VDWAALS = 52091.0385 EELEC = -484959.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 356877.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318021.3595 EKtot = 78058.9213 EPtot = -396080.2808 BOND = 1417.4285 ANGLE = 3692.1928 DIHED = 5349.4122 1-4 NB = 1843.0910 1-4 EEL = 24381.9372 VDWAALS = 52210.8449 EELEC = -484975.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 356878.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318019.7585 EKtot = 78594.9081 EPtot = -396614.6667 BOND = 1432.3856 ANGLE = 3656.3973 DIHED = 5412.8143 1-4 NB = 1788.9571 1-4 EEL = 24358.2901 VDWAALS = 53010.3624 EELEC = -486273.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 356879.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318020.1519 EKtot = 78236.5726 EPtot = -396256.7245 BOND = 1410.1487 ANGLE = 3720.3337 DIHED = 5402.0688 1-4 NB = 1775.6915 1-4 EEL = 24291.2484 VDWAALS = 52039.7995 EELEC = -484896.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 356880.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318019.6219 EKtot = 78290.1550 EPtot = -396309.7769 BOND = 1361.2457 ANGLE = 3642.0310 DIHED = 5402.3646 1-4 NB = 1789.2826 1-4 EEL = 24324.2195 VDWAALS = 52450.1335 EELEC = -485279.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 356881.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318021.1009 EKtot = 78233.5285 EPtot = -396254.6294 BOND = 1397.8010 ANGLE = 3610.2502 DIHED = 5377.5657 1-4 NB = 1813.1398 1-4 EEL = 24373.0929 VDWAALS = 52076.9845 EELEC = -484903.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6602E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 356882.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318019.6424 EKtot = 78086.5088 EPtot = -396106.1512 BOND = 1351.6915 ANGLE = 3658.8257 DIHED = 5377.1769 1-4 NB = 1838.5671 1-4 EEL = 24355.3278 VDWAALS = 52737.4262 EELEC = -485425.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 356883.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318021.6716 EKtot = 78168.6912 EPtot = -396190.3629 BOND = 1344.3476 ANGLE = 3745.8860 DIHED = 5367.7740 1-4 NB = 1764.2780 1-4 EEL = 24323.7277 VDWAALS = 52486.1950 EELEC = -485222.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 356884.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318020.1925 EKtot = 77988.6589 EPtot = -396008.8514 BOND = 1408.3880 ANGLE = 3684.8121 DIHED = 5350.8662 1-4 NB = 1813.0779 1-4 EEL = 24375.2869 VDWAALS = 52335.2933 EELEC = -484976.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 356885.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318021.0100 EKtot = 77811.3230 EPtot = -395832.3330 BOND = 1395.3468 ANGLE = 3670.1057 DIHED = 5414.5695 1-4 NB = 1792.2860 1-4 EEL = 24331.7488 VDWAALS = 52716.1481 EELEC = -485152.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 356886.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318020.1434 EKtot = 77943.9106 EPtot = -395964.0540 BOND = 1433.8030 ANGLE = 3722.3031 DIHED = 5357.7358 1-4 NB = 1803.4180 1-4 EEL = 24274.5653 VDWAALS = 51814.3581 EELEC = -484370.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 356887.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318019.5175 EKtot = 78015.1737 EPtot = -396034.6913 BOND = 1414.0026 ANGLE = 3713.6603 DIHED = 5357.4845 1-4 NB = 1774.8860 1-4 EEL = 24349.6903 VDWAALS = 52413.2944 EELEC = -485057.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 356888.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318020.6506 EKtot = 78131.2526 EPtot = -396151.9032 BOND = 1428.3789 ANGLE = 3625.3237 DIHED = 5336.1496 1-4 NB = 1797.9263 1-4 EEL = 24357.7049 VDWAALS = 51975.7827 EELEC = -484673.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 356889.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318019.9092 EKtot = 78192.1376 EPtot = -396212.0468 BOND = 1392.6205 ANGLE = 3665.9308 DIHED = 5325.4125 1-4 NB = 1802.1915 1-4 EEL = 24310.5438 VDWAALS = 52213.1567 EELEC = -484921.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 356890.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318020.7331 EKtot = 78083.2520 EPtot = -396103.9851 BOND = 1355.5705 ANGLE = 3691.7567 DIHED = 5372.1173 1-4 NB = 1793.2306 1-4 EEL = 24330.7607 VDWAALS = 51923.7280 EELEC = -484571.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 356891.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318020.4537 EKtot = 77959.6913 EPtot = -395980.1450 BOND = 1430.8016 ANGLE = 3605.8863 DIHED = 5361.1269 1-4 NB = 1822.1488 1-4 EEL = 24401.5143 VDWAALS = 52323.6757 EELEC = -484925.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 356892.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318020.6041 EKtot = 77958.1074 EPtot = -395978.7115 BOND = 1382.8605 ANGLE = 3623.1446 DIHED = 5385.0567 1-4 NB = 1817.4136 1-4 EEL = 24408.6177 VDWAALS = 52261.7672 EELEC = -484857.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 356893.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318021.3804 EKtot = 78218.9524 EPtot = -396240.3328 BOND = 1378.2481 ANGLE = 3734.0542 DIHED = 5375.9630 1-4 NB = 1785.1982 1-4 EEL = 24375.9778 VDWAALS = 52989.8737 EELEC = -485879.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 356894.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318022.0278 EKtot = 77997.1272 EPtot = -396019.1550 BOND = 1371.4061 ANGLE = 3692.4669 DIHED = 5400.9210 1-4 NB = 1803.4652 1-4 EEL = 24399.2907 VDWAALS = 52889.7242 EELEC = -485576.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 356895.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318021.3885 EKtot = 78423.7235 EPtot = -396445.1120 BOND = 1416.7321 ANGLE = 3704.9605 DIHED = 5345.2677 1-4 NB = 1769.8901 1-4 EEL = 24230.8675 VDWAALS = 52434.9224 EELEC = -485347.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 356896.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318020.9912 EKtot = 78095.6219 EPtot = -396116.6131 BOND = 1432.5082 ANGLE = 3642.9473 DIHED = 5374.6282 1-4 NB = 1803.5515 1-4 EEL = 24380.4797 VDWAALS = 51951.4468 EELEC = -484702.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 356897.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318021.8613 EKtot = 78262.4731 EPtot = -396284.3344 BOND = 1407.7102 ANGLE = 3741.0583 DIHED = 5380.7861 1-4 NB = 1760.4486 1-4 EEL = 24251.3420 VDWAALS = 52370.3439 EELEC = -485196.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 356898.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318020.4560 EKtot = 78091.2432 EPtot = -396111.6993 BOND = 1408.6175 ANGLE = 3740.6670 DIHED = 5365.2649 1-4 NB = 1777.2103 1-4 EEL = 24310.2733 VDWAALS = 52590.3432 EELEC = -485304.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 356899.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318021.8697 EKtot = 78163.1800 EPtot = -396185.0497 BOND = 1351.2758 ANGLE = 3752.6945 DIHED = 5397.9362 1-4 NB = 1816.2085 1-4 EEL = 24402.4866 VDWAALS = 52461.3806 EELEC = -485367.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 356900.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318020.8140 EKtot = 78144.7874 EPtot = -396165.6014 BOND = 1411.5400 ANGLE = 3764.0034 DIHED = 5361.4300 1-4 NB = 1779.8433 1-4 EEL = 24250.1428 VDWAALS = 52455.7787 EELEC = -485188.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 356901.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318019.6180 EKtot = 78098.4364 EPtot = -396118.0544 BOND = 1364.1457 ANGLE = 3723.0832 DIHED = 5399.2492 1-4 NB = 1787.2013 1-4 EEL = 24371.3400 VDWAALS = 52272.7401 EELEC = -485035.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 356902.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318022.2309 EKtot = 78511.0371 EPtot = -396533.2680 BOND = 1407.7839 ANGLE = 3639.0084 DIHED = 5395.9502 1-4 NB = 1782.6204 1-4 EEL = 24319.1657 VDWAALS = 52241.9631 EELEC = -485319.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 356903.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318022.1363 EKtot = 78212.7318 EPtot = -396234.8681 BOND = 1422.2881 ANGLE = 3745.3435 DIHED = 5402.3214 1-4 NB = 1803.3461 1-4 EEL = 24310.4876 VDWAALS = 52520.1652 EELEC = -485438.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 356904.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318020.0835 EKtot = 78226.8641 EPtot = -396246.9476 BOND = 1375.2541 ANGLE = 3671.0320 DIHED = 5386.2850 1-4 NB = 1781.1913 1-4 EEL = 24339.9221 VDWAALS = 52600.5868 EELEC = -485401.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 356905.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318020.6222 EKtot = 78029.1438 EPtot = -396049.7659 BOND = 1367.9607 ANGLE = 3763.8669 DIHED = 5367.6052 1-4 NB = 1804.2715 1-4 EEL = 24398.9809 VDWAALS = 52085.6221 EELEC = -484838.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 356906.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318021.3644 EKtot = 78344.2196 EPtot = -396365.5840 BOND = 1393.4633 ANGLE = 3675.4088 DIHED = 5401.3946 1-4 NB = 1803.9380 1-4 EEL = 24367.0125 VDWAALS = 52196.3915 EELEC = -485203.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 356907.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318019.4549 EKtot = 77930.6926 EPtot = -395950.1475 BOND = 1385.7919 ANGLE = 3721.9264 DIHED = 5380.8176 1-4 NB = 1794.8315 1-4 EEL = 24320.8219 VDWAALS = 52532.0598 EELEC = -485086.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 356908.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318021.2642 EKtot = 78262.7809 EPtot = -396284.0452 BOND = 1438.6844 ANGLE = 3708.9968 DIHED = 5362.5462 1-4 NB = 1818.2484 1-4 EEL = 24278.2252 VDWAALS = 53024.0600 EELEC = -485914.8061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 356909.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318018.9118 EKtot = 77810.6458 EPtot = -395829.5576 BOND = 1425.0245 ANGLE = 3705.4500 DIHED = 5362.2423 1-4 NB = 1784.3662 1-4 EEL = 24301.9873 VDWAALS = 52716.6835 EELEC = -485125.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5695E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 356910.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318020.1335 EKtot = 78056.1841 EPtot = -396076.3177 BOND = 1410.7900 ANGLE = 3737.0785 DIHED = 5376.3705 1-4 NB = 1778.4458 1-4 EEL = 24291.5545 VDWAALS = 52673.5485 EELEC = -485344.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 356911.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318021.8386 EKtot = 78312.5312 EPtot = -396334.3697 BOND = 1277.2329 ANGLE = 3669.5126 DIHED = 5410.4767 1-4 NB = 1804.4531 1-4 EEL = 24344.5043 VDWAALS = 52057.1118 EELEC = -484897.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 356912.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318020.6939 EKtot = 78204.9266 EPtot = -396225.6205 BOND = 1372.3670 ANGLE = 3620.4980 DIHED = 5392.1745 1-4 NB = 1785.1498 1-4 EEL = 24374.5949 VDWAALS = 52878.2293 EELEC = -485648.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 356913.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318020.3049 EKtot = 78385.1339 EPtot = -396405.4388 BOND = 1338.5758 ANGLE = 3775.7627 DIHED = 5390.4335 1-4 NB = 1769.5686 1-4 EEL = 24302.2961 VDWAALS = 52348.0221 EELEC = -485330.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 356914.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318021.6515 EKtot = 78494.1014 EPtot = -396515.7529 BOND = 1343.4762 ANGLE = 3694.2029 DIHED = 5401.5139 1-4 NB = 1811.2428 1-4 EEL = 24362.1520 VDWAALS = 52395.7776 EELEC = -485524.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 356915.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318019.1037 EKtot = 77905.6902 EPtot = -395924.7939 BOND = 1401.8711 ANGLE = 3712.7587 DIHED = 5346.3560 1-4 NB = 1760.7277 1-4 EEL = 24366.5464 VDWAALS = 52391.7969 EELEC = -484904.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 356916.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318021.6632 EKtot = 78428.9049 EPtot = -396450.5681 BOND = 1365.0329 ANGLE = 3708.9762 DIHED = 5324.2897 1-4 NB = 1792.1706 1-4 EEL = 24362.3226 VDWAALS = 52587.1460 EELEC = -485590.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 356917.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318021.2578 EKtot = 77850.3684 EPtot = -395871.6263 BOND = 1398.3101 ANGLE = 3704.0616 DIHED = 5340.4963 1-4 NB = 1793.0657 1-4 EEL = 24363.6090 VDWAALS = 52773.1781 EELEC = -485244.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 356918.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318020.5968 EKtot = 78207.1326 EPtot = -396227.7294 BOND = 1464.0768 ANGLE = 3686.9890 DIHED = 5370.1800 1-4 NB = 1775.0242 1-4 EEL = 24287.6252 VDWAALS = 52599.8103 EELEC = -485411.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 356919.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318020.5356 EKtot = 78395.1427 EPtot = -396415.6783 BOND = 1418.0667 ANGLE = 3718.6187 DIHED = 5386.0118 1-4 NB = 1786.0244 1-4 EEL = 24294.2611 VDWAALS = 52779.6037 EELEC = -485798.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 356920.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318021.2516 EKtot = 77949.2265 EPtot = -395970.4781 BOND = 1419.2036 ANGLE = 3702.0148 DIHED = 5341.2766 1-4 NB = 1778.2635 1-4 EEL = 24242.7382 VDWAALS = 52657.5969 EELEC = -485111.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 356921.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318020.9821 EKtot = 78362.3752 EPtot = -396383.3574 BOND = 1316.0430 ANGLE = 3745.9814 DIHED = 5373.1746 1-4 NB = 1795.6126 1-4 EEL = 24386.4236 VDWAALS = 52423.5882 EELEC = -485424.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 356922.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318021.1772 EKtot = 78215.0634 EPtot = -396236.2406 BOND = 1425.8735 ANGLE = 3628.6927 DIHED = 5390.5173 1-4 NB = 1821.8061 1-4 EEL = 24341.9362 VDWAALS = 52470.7376 EELEC = -485315.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 356923.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318019.0474 EKtot = 78294.4054 EPtot = -396313.4528 BOND = 1400.2723 ANGLE = 3706.9759 DIHED = 5388.7703 1-4 NB = 1801.4246 1-4 EEL = 24311.9845 VDWAALS = 52086.1834 EELEC = -485009.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 356924.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318020.6161 EKtot = 78438.6712 EPtot = -396459.2874 BOND = 1329.8659 ANGLE = 3654.4443 DIHED = 5373.7328 1-4 NB = 1793.4551 1-4 EEL = 24356.1899 VDWAALS = 51992.4496 EELEC = -484959.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 356925.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318018.7935 EKtot = 77931.7933 EPtot = -395950.5868 BOND = 1422.2502 ANGLE = 3687.9954 DIHED = 5380.9816 1-4 NB = 1802.0441 1-4 EEL = 24396.9378 VDWAALS = 52458.3289 EELEC = -485099.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 356926.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318021.0419 EKtot = 78310.8816 EPtot = -396331.9234 BOND = 1408.6593 ANGLE = 3632.8209 DIHED = 5375.7314 1-4 NB = 1819.4051 1-4 EEL = 24404.4176 VDWAALS = 52228.6132 EELEC = -485201.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 356927.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318021.2907 EKtot = 78037.1247 EPtot = -396058.4154 BOND = 1414.9328 ANGLE = 3700.1880 DIHED = 5382.3572 1-4 NB = 1769.3792 1-4 EEL = 24322.4921 VDWAALS = 52554.6021 EELEC = -485202.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 356928.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318020.9210 EKtot = 78185.5689 EPtot = -396206.4900 BOND = 1400.3309 ANGLE = 3679.5371 DIHED = 5397.4564 1-4 NB = 1805.1278 1-4 EEL = 24355.6444 VDWAALS = 52412.7398 EELEC = -485257.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 356929.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318020.4655 EKtot = 77960.0700 EPtot = -395980.5354 BOND = 1383.6241 ANGLE = 3718.4508 DIHED = 5419.1120 1-4 NB = 1797.4947 1-4 EEL = 24313.8919 VDWAALS = 52462.9483 EELEC = -485076.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 356930.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318020.6250 EKtot = 78277.3185 EPtot = -396297.9435 BOND = 1394.1899 ANGLE = 3741.1169 DIHED = 5367.9804 1-4 NB = 1782.9856 1-4 EEL = 24310.3616 VDWAALS = 52898.0299 EELEC = -485792.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 356931.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318020.7549 EKtot = 78283.3030 EPtot = -396304.0579 BOND = 1350.9357 ANGLE = 3676.3237 DIHED = 5397.8037 1-4 NB = 1806.4682 1-4 EEL = 24352.4907 VDWAALS = 52669.6328 EELEC = -485557.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 356932.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318021.6966 EKtot = 78326.3729 EPtot = -396348.0695 BOND = 1458.7866 ANGLE = 3706.3006 DIHED = 5346.6607 1-4 NB = 1778.5424 1-4 EEL = 24329.0619 VDWAALS = 52608.8763 EELEC = -485576.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 356933.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318020.7128 EKtot = 78037.8066 EPtot = -396058.5194 BOND = 1393.2721 ANGLE = 3669.2093 DIHED = 5329.4768 1-4 NB = 1802.5338 1-4 EEL = 24397.1227 VDWAALS = 52533.5936 EELEC = -485183.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 356934.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318019.8077 EKtot = 78180.9031 EPtot = -396200.7108 BOND = 1412.2010 ANGLE = 3748.1813 DIHED = 5323.1637 1-4 NB = 1781.3204 1-4 EEL = 24357.0510 VDWAALS = 52469.4612 EELEC = -485292.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 356935.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318020.5954 EKtot = 78002.2803 EPtot = -396022.8757 BOND = 1362.9076 ANGLE = 3762.9348 DIHED = 5371.2707 1-4 NB = 1788.2825 1-4 EEL = 24300.1316 VDWAALS = 52497.0481 EELEC = -485105.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 356936.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318018.6504 EKtot = 77908.8649 EPtot = -395927.5154 BOND = 1384.6269 ANGLE = 3716.5631 DIHED = 5392.3040 1-4 NB = 1780.1015 1-4 EEL = 24334.3745 VDWAALS = 51978.9833 EELEC = -484514.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 356937.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318018.2218 EKtot = 77645.3352 EPtot = -395663.5569 BOND = 1405.7468 ANGLE = 3702.6029 DIHED = 5366.7404 1-4 NB = 1798.9999 1-4 EEL = 24348.6184 VDWAALS = 52179.3248 EELEC = -484465.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 356938.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318021.7004 EKtot = 77911.5774 EPtot = -395933.2777 BOND = 1408.7641 ANGLE = 3618.6659 DIHED = 5376.1491 1-4 NB = 1789.5008 1-4 EEL = 24390.9792 VDWAALS = 52668.0640 EELEC = -485185.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 356939.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318018.6629 EKtot = 78080.8961 EPtot = -396099.5590 BOND = 1402.5064 ANGLE = 3654.0141 DIHED = 5377.0488 1-4 NB = 1784.8330 1-4 EEL = 24311.3689 VDWAALS = 52295.9310 EELEC = -484925.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 356940.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318020.4420 EKtot = 77946.1481 EPtot = -395966.5900 BOND = 1377.0015 ANGLE = 3751.1138 DIHED = 5330.3960 1-4 NB = 1802.5303 1-4 EEL = 24343.2049 VDWAALS = 51986.3265 EELEC = -484557.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 356941.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318018.8588 EKtot = 78354.1425 EPtot = -396373.0013 BOND = 1450.6641 ANGLE = 3644.2703 DIHED = 5360.2401 1-4 NB = 1796.9757 1-4 EEL = 24267.1080 VDWAALS = 52611.6136 EELEC = -485503.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 356942.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318020.2398 EKtot = 78081.7969 EPtot = -396102.0367 BOND = 1353.7344 ANGLE = 3675.1778 DIHED = 5397.4697 1-4 NB = 1793.6322 1-4 EEL = 24351.7718 VDWAALS = 52301.4639 EELEC = -484975.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 356943.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318021.2488 EKtot = 77970.6399 EPtot = -395991.8887 BOND = 1351.7115 ANGLE = 3674.6826 DIHED = 5375.4778 1-4 NB = 1803.5534 1-4 EEL = 24313.5788 VDWAALS = 52094.0539 EELEC = -484604.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 356944.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318020.3110 EKtot = 78193.4160 EPtot = -396213.7270 BOND = 1451.2487 ANGLE = 3713.0270 DIHED = 5382.0947 1-4 NB = 1766.6269 1-4 EEL = 24226.9160 VDWAALS = 52644.2422 EELEC = -485397.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 356945.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318019.3908 EKtot = 77879.8011 EPtot = -395899.1919 BOND = 1368.0755 ANGLE = 3722.8391 DIHED = 5407.1024 1-4 NB = 1794.4866 1-4 EEL = 24298.0786 VDWAALS = 52632.5666 EELEC = -485122.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 356946.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318019.9753 EKtot = 77827.9832 EPtot = -395847.9585 BOND = 1355.1942 ANGLE = 3702.5942 DIHED = 5402.4302 1-4 NB = 1760.5655 1-4 EEL = 24301.0462 VDWAALS = 51941.1443 EELEC = -484310.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 356947.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318020.2270 EKtot = 78042.6125 EPtot = -396062.8395 BOND = 1409.5235 ANGLE = 3711.1838 DIHED = 5336.0035 1-4 NB = 1810.1099 1-4 EEL = 24371.0012 VDWAALS = 51879.6470 EELEC = -484580.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 356948.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318020.1929 EKtot = 78054.2529 EPtot = -396074.4458 BOND = 1356.8642 ANGLE = 3691.6143 DIHED = 5353.0976 1-4 NB = 1811.3607 1-4 EEL = 24329.9413 VDWAALS = 52891.0147 EELEC = -485508.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 356949.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318020.6106 EKtot = 78199.9788 EPtot = -396220.5893 BOND = 1385.6838 ANGLE = 3717.4244 DIHED = 5388.2092 1-4 NB = 1804.4864 1-4 EEL = 24329.9100 VDWAALS = 51991.5342 EELEC = -484837.8373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 356950.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318019.8874 EKtot = 78016.7599 EPtot = -396036.6473 BOND = 1407.1628 ANGLE = 3749.1521 DIHED = 5422.3285 1-4 NB = 1782.6105 1-4 EEL = 24273.8986 VDWAALS = 52277.9046 EELEC = -484949.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 356951.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318020.9298 EKtot = 78100.1177 EPtot = -396121.0475 BOND = 1374.2095 ANGLE = 3735.4536 DIHED = 5406.6154 1-4 NB = 1792.2835 1-4 EEL = 24304.4246 VDWAALS = 52813.3309 EELEC = -485547.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 356952.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318021.6655 EKtot = 78169.0809 EPtot = -396190.7464 BOND = 1416.1635 ANGLE = 3658.9509 DIHED = 5399.1606 1-4 NB = 1774.9158 1-4 EEL = 24367.8328 VDWAALS = 52516.2543 EELEC = -485324.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 356953.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318020.5474 EKtot = 78146.3586 EPtot = -396166.9060 BOND = 1390.3643 ANGLE = 3709.3506 DIHED = 5395.0480 1-4 NB = 1812.7803 1-4 EEL = 24302.4350 VDWAALS = 52089.0236 EELEC = -484865.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 356954.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318020.5341 EKtot = 78129.9047 EPtot = -396150.4389 BOND = 1406.1777 ANGLE = 3690.7265 DIHED = 5373.6850 1-4 NB = 1797.2041 1-4 EEL = 24363.8208 VDWAALS = 52941.5454 EELEC = -485723.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 356955.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318021.1260 EKtot = 77946.9282 EPtot = -395968.0542 BOND = 1379.7289 ANGLE = 3605.5631 DIHED = 5408.1163 1-4 NB = 1811.3874 1-4 EEL = 24339.3229 VDWAALS = 51714.8532 EELEC = -484227.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 356956.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318020.9117 EKtot = 78081.1829 EPtot = -396102.0947 BOND = 1364.5432 ANGLE = 3700.2881 DIHED = 5398.2540 1-4 NB = 1771.6458 1-4 EEL = 24283.6229 VDWAALS = 52354.4929 EELEC = -484974.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 356957.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318021.6958 EKtot = 78367.1878 EPtot = -396388.8836 BOND = 1374.2290 ANGLE = 3694.1808 DIHED = 5429.7821 1-4 NB = 1786.9238 1-4 EEL = 24249.5564 VDWAALS = 52124.3735 EELEC = -485047.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 356958.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318020.4518 EKtot = 78035.0942 EPtot = -396055.5460 BOND = 1414.3854 ANGLE = 3729.8553 DIHED = 5369.8464 1-4 NB = 1779.6696 1-4 EEL = 24245.4635 VDWAALS = 52398.2195 EELEC = -484992.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 356959.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318020.9196 EKtot = 78126.8862 EPtot = -396147.8058 BOND = 1340.7140 ANGLE = 3698.9320 DIHED = 5411.3693 1-4 NB = 1807.6345 1-4 EEL = 24352.7195 VDWAALS = 52471.7705 EELEC = -485230.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 356960.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318018.9488 EKtot = 78330.0114 EPtot = -396348.9602 BOND = 1457.0032 ANGLE = 3702.5937 DIHED = 5336.4999 1-4 NB = 1766.1019 1-4 EEL = 24288.0525 VDWAALS = 52586.9065 EELEC = -485486.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 356961.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318020.2902 EKtot = 77984.1930 EPtot = -396004.4831 BOND = 1443.2369 ANGLE = 3685.6774 DIHED = 5416.8313 1-4 NB = 1759.2120 1-4 EEL = 24347.6141 VDWAALS = 52406.5997 EELEC = -485063.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 356962.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318020.6616 EKtot = 78318.5639 EPtot = -396339.2255 BOND = 1392.5349 ANGLE = 3719.6469 DIHED = 5397.3512 1-4 NB = 1795.5606 1-4 EEL = 24351.1468 VDWAALS = 52474.7649 EELEC = -485470.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 356963.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318020.1262 EKtot = 78058.5485 EPtot = -396078.6747 BOND = 1346.8423 ANGLE = 3743.9289 DIHED = 5416.4185 1-4 NB = 1783.7566 1-4 EEL = 24277.0956 VDWAALS = 52186.3954 EELEC = -484833.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 356964.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318019.1866 EKtot = 77984.2922 EPtot = -396003.4789 BOND = 1377.3030 ANGLE = 3741.6816 DIHED = 5404.0579 1-4 NB = 1783.4447 1-4 EEL = 24306.0495 VDWAALS = 52836.1823 EELEC = -485452.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 356965.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318018.7088 EKtot = 78092.8294 EPtot = -396111.5382 BOND = 1378.3095 ANGLE = 3716.4178 DIHED = 5381.5891 1-4 NB = 1790.1705 1-4 EEL = 24282.2770 VDWAALS = 52389.0603 EELEC = -485049.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 356966.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318020.0727 EKtot = 78178.3481 EPtot = -396198.4209 BOND = 1376.2999 ANGLE = 3696.4061 DIHED = 5400.2524 1-4 NB = 1809.8452 1-4 EEL = 24345.3611 VDWAALS = 52425.0373 EELEC = -485251.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 356967.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318020.8697 EKtot = 78391.1885 EPtot = -396412.0582 BOND = 1378.7116 ANGLE = 3658.0000 DIHED = 5404.0854 1-4 NB = 1791.7561 1-4 EEL = 24256.5835 VDWAALS = 52739.0448 EELEC = -485640.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 356968.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318019.3763 EKtot = 78167.8110 EPtot = -396187.1872 BOND = 1404.2099 ANGLE = 3695.1217 DIHED = 5385.1804 1-4 NB = 1794.1353 1-4 EEL = 24364.6021 VDWAALS = 52218.7744 EELEC = -485049.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 356969.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318020.3545 EKtot = 78472.5510 EPtot = -396492.9054 BOND = 1408.9907 ANGLE = 3744.6407 DIHED = 5423.5609 1-4 NB = 1796.0048 1-4 EEL = 24323.9561 VDWAALS = 52619.9386 EELEC = -485809.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 356970.000 TEMP(K) = 299.34 PRESS = 0.0 Etot = -318018.3772 EKtot = 77527.0502 EPtot = -395545.4274 BOND = 1399.1482 ANGLE = 3664.5835 DIHED = 5407.1035 1-4 NB = 1799.1167 1-4 EEL = 24364.2690 VDWAALS = 52572.0827 EELEC = -484751.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 356971.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318020.3298 EKtot = 78224.8101 EPtot = -396245.1399 BOND = 1408.7744 ANGLE = 3775.4491 DIHED = 5360.7866 1-4 NB = 1811.1486 1-4 EEL = 24338.5901 VDWAALS = 52854.1941 EELEC = -485794.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 356972.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318019.4928 EKtot = 77887.0334 EPtot = -395906.5262 BOND = 1415.4104 ANGLE = 3764.7828 DIHED = 5403.5236 1-4 NB = 1798.0276 1-4 EEL = 24270.6278 VDWAALS = 52340.8946 EELEC = -484899.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 356973.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318019.6492 EKtot = 78028.5310 EPtot = -396048.1802 BOND = 1391.5646 ANGLE = 3656.4977 DIHED = 5391.6786 1-4 NB = 1771.8121 1-4 EEL = 24318.0182 VDWAALS = 52415.4990 EELEC = -484993.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 356974.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318020.8038 EKtot = 78246.0817 EPtot = -396266.8855 BOND = 1378.8001 ANGLE = 3718.8640 DIHED = 5369.6505 1-4 NB = 1797.9730 1-4 EEL = 24293.5176 VDWAALS = 52794.2401 EELEC = -485619.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 356975.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318021.3925 EKtot = 78184.7369 EPtot = -396206.1294 BOND = 1338.9636 ANGLE = 3709.6163 DIHED = 5365.7103 1-4 NB = 1803.8230 1-4 EEL = 24292.9930 VDWAALS = 52204.6881 EELEC = -484921.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 356976.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318021.4654 EKtot = 78220.0519 EPtot = -396241.5173 BOND = 1459.4227 ANGLE = 3639.8355 DIHED = 5365.6668 1-4 NB = 1806.6771 1-4 EEL = 24326.2769 VDWAALS = 52145.9691 EELEC = -484985.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 356977.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318019.7855 EKtot = 78025.3921 EPtot = -396045.1776 BOND = 1374.3562 ANGLE = 3723.4229 DIHED = 5361.3104 1-4 NB = 1798.0436 1-4 EEL = 24318.9361 VDWAALS = 52149.9386 EELEC = -484771.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 356978.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318020.0576 EKtot = 78092.4788 EPtot = -396112.5364 BOND = 1418.7118 ANGLE = 3689.0888 DIHED = 5431.3254 1-4 NB = 1804.3096 1-4 EEL = 24345.4704 VDWAALS = 52499.7954 EELEC = -485301.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 356979.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318020.1155 EKtot = 78455.3277 EPtot = -396475.4433 BOND = 1420.0116 ANGLE = 3781.4366 DIHED = 5402.3623 1-4 NB = 1771.0726 1-4 EEL = 24326.7433 VDWAALS = 52293.8983 EELEC = -485470.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 356980.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318019.1140 EKtot = 77937.1673 EPtot = -395956.2813 BOND = 1420.2402 ANGLE = 3718.8297 DIHED = 5475.0593 1-4 NB = 1814.7084 1-4 EEL = 24359.0851 VDWAALS = 52491.7790 EELEC = -485235.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 356981.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318020.4093 EKtot = 78145.2683 EPtot = -396165.6775 BOND = 1366.8232 ANGLE = 3706.4404 DIHED = 5376.8065 1-4 NB = 1789.1399 1-4 EEL = 24318.3330 VDWAALS = 52321.1301 EELEC = -485044.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 356982.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318021.3591 EKtot = 78304.1941 EPtot = -396325.5532 BOND = 1405.3366 ANGLE = 3748.5596 DIHED = 5413.1091 1-4 NB = 1769.4168 1-4 EEL = 24339.0876 VDWAALS = 52278.1908 EELEC = -485279.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 356983.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318022.0011 EKtot = 78018.6513 EPtot = -396040.6524 BOND = 1459.1042 ANGLE = 3723.4516 DIHED = 5393.3108 1-4 NB = 1771.5060 1-4 EEL = 24302.6570 VDWAALS = 52365.9802 EELEC = -485056.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 356984.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318020.9226 EKtot = 78229.9327 EPtot = -396250.8553 BOND = 1407.2469 ANGLE = 3722.9275 DIHED = 5352.6941 1-4 NB = 1761.2766 1-4 EEL = 24318.4489 VDWAALS = 52578.3627 EELEC = -485391.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 356985.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318020.5937 EKtot = 78413.4743 EPtot = -396434.0681 BOND = 1387.5879 ANGLE = 3720.9428 DIHED = 5373.9844 1-4 NB = 1805.4573 1-4 EEL = 24359.0470 VDWAALS = 52230.7722 EELEC = -485311.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 356986.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318019.3868 EKtot = 77917.3619 EPtot = -395936.7487 BOND = 1434.7933 ANGLE = 3761.1941 DIHED = 5426.1310 1-4 NB = 1783.5884 1-4 EEL = 24378.8291 VDWAALS = 52664.0393 EELEC = -485385.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 356987.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318020.4919 EKtot = 78379.3320 EPtot = -396399.8239 BOND = 1443.0636 ANGLE = 3707.5295 DIHED = 5343.9641 1-4 NB = 1794.1758 1-4 EEL = 24276.4621 VDWAALS = 52801.4367 EELEC = -485766.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 356988.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318020.6886 EKtot = 78184.1490 EPtot = -396204.8376 BOND = 1444.4109 ANGLE = 3752.3281 DIHED = 5383.9684 1-4 NB = 1770.3418 1-4 EEL = 24311.2410 VDWAALS = 52489.6387 EELEC = -485356.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 356989.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318021.3568 EKtot = 78180.2355 EPtot = -396201.5923 BOND = 1385.4813 ANGLE = 3680.9938 DIHED = 5351.4047 1-4 NB = 1801.7497 1-4 EEL = 24333.4763 VDWAALS = 52740.7128 EELEC = -485495.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 356990.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318022.2872 EKtot = 78171.8600 EPtot = -396194.1472 BOND = 1391.4653 ANGLE = 3616.6252 DIHED = 5394.5229 1-4 NB = 1786.6512 1-4 EEL = 24439.6562 VDWAALS = 52169.7688 EELEC = -484992.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 356991.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318018.7845 EKtot = 78069.0418 EPtot = -396087.8263 BOND = 1373.8025 ANGLE = 3725.2905 DIHED = 5398.6811 1-4 NB = 1792.5532 1-4 EEL = 24307.5741 VDWAALS = 52580.2411 EELEC = -485265.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 356992.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318021.4680 EKtot = 77997.4038 EPtot = -396018.8718 BOND = 1372.0370 ANGLE = 3650.0431 DIHED = 5404.6250 1-4 NB = 1799.3054 1-4 EEL = 24322.6974 VDWAALS = 52851.6382 EELEC = -485419.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 356993.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318022.1499 EKtot = 78006.8334 EPtot = -396028.9833 BOND = 1356.1131 ANGLE = 3644.6905 DIHED = 5429.6016 1-4 NB = 1817.4123 1-4 EEL = 24351.1204 VDWAALS = 52881.1590 EELEC = -485509.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 356994.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318019.2888 EKtot = 77794.8541 EPtot = -395814.1429 BOND = 1407.9907 ANGLE = 3768.4267 DIHED = 5398.6708 1-4 NB = 1795.7869 1-4 EEL = 24294.1898 VDWAALS = 52114.7138 EELEC = -484593.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 356995.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318020.9108 EKtot = 78356.7421 EPtot = -396377.6530 BOND = 1383.6273 ANGLE = 3617.6521 DIHED = 5431.3162 1-4 NB = 1798.8306 1-4 EEL = 24348.3464 VDWAALS = 52679.7894 EELEC = -485637.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 356996.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318019.7426 EKtot = 78231.2046 EPtot = -396250.9472 BOND = 1329.2744 ANGLE = 3728.8674 DIHED = 5450.4629 1-4 NB = 1790.0705 1-4 EEL = 24332.7465 VDWAALS = 52459.8291 EELEC = -485342.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 356997.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318019.9131 EKtot = 78075.7453 EPtot = -396095.6584 BOND = 1436.0929 ANGLE = 3630.9441 DIHED = 5415.5093 1-4 NB = 1764.5835 1-4 EEL = 24275.2346 VDWAALS = 52453.2901 EELEC = -485071.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 356998.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318019.3190 EKtot = 78201.2799 EPtot = -396220.5989 BOND = 1350.6174 ANGLE = 3732.1160 DIHED = 5375.7534 1-4 NB = 1800.5457 1-4 EEL = 24369.0451 VDWAALS = 52197.7681 EELEC = -485046.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 356999.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318021.0378 EKtot = 78319.2583 EPtot = -396340.2961 BOND = 1334.3909 ANGLE = 3680.9130 DIHED = 5369.6978 1-4 NB = 1788.9237 1-4 EEL = 24297.6504 VDWAALS = 52156.0008 EELEC = -484967.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 357000.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318021.0536 EKtot = 77930.6782 EPtot = -395951.7318 BOND = 1414.2389 ANGLE = 3682.3515 DIHED = 5366.6840 1-4 NB = 1804.0058 1-4 EEL = 24293.2293 VDWAALS = 52093.3773 EELEC = -484605.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 357001.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318020.4697 EKtot = 77904.3939 EPtot = -395924.8636 BOND = 1392.5579 ANGLE = 3662.4955 DIHED = 5393.4249 1-4 NB = 1775.7342 1-4 EEL = 24334.1113 VDWAALS = 52242.8208 EELEC = -484726.0082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 357002.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318021.0709 EKtot = 77952.1549 EPtot = -395973.2257 BOND = 1403.1156 ANGLE = 3682.1943 DIHED = 5387.4369 1-4 NB = 1767.7698 1-4 EEL = 24287.1508 VDWAALS = 52465.9000 EELEC = -484966.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 357003.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318020.9781 EKtot = 78259.7927 EPtot = -396280.7708 BOND = 1359.0049 ANGLE = 3759.1597 DIHED = 5352.3255 1-4 NB = 1796.2563 1-4 EEL = 24352.5884 VDWAALS = 52550.5946 EELEC = -485450.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 357004.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318019.5454 EKtot = 78174.0872 EPtot = -396193.6326 BOND = 1337.7233 ANGLE = 3749.2557 DIHED = 5415.7480 1-4 NB = 1793.3044 1-4 EEL = 24321.2007 VDWAALS = 52174.8735 EELEC = -484985.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 357005.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318019.5425 EKtot = 78267.7825 EPtot = -396287.3250 BOND = 1425.5423 ANGLE = 3689.7540 DIHED = 5382.0933 1-4 NB = 1793.4223 1-4 EEL = 24388.7852 VDWAALS = 52269.0229 EELEC = -485235.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 357006.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318020.2493 EKtot = 78103.2610 EPtot = -396123.5103 BOND = 1398.0938 ANGLE = 3655.8527 DIHED = 5343.2150 1-4 NB = 1784.6284 1-4 EEL = 24337.2703 VDWAALS = 52387.8719 EELEC = -485030.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 357007.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318022.0078 EKtot = 78124.1279 EPtot = -396146.1357 BOND = 1346.8515 ANGLE = 3682.7450 DIHED = 5381.6343 1-4 NB = 1783.0141 1-4 EEL = 24327.1689 VDWAALS = 52165.8241 EELEC = -484833.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 357008.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318019.9033 EKtot = 78455.1256 EPtot = -396475.0289 BOND = 1381.8558 ANGLE = 3633.9499 DIHED = 5402.3477 1-4 NB = 1762.7172 1-4 EEL = 24380.1342 VDWAALS = 52929.5670 EELEC = -485965.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 357009.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318021.7076 EKtot = 78170.4157 EPtot = -396192.1233 BOND = 1338.3193 ANGLE = 3610.9909 DIHED = 5394.5883 1-4 NB = 1785.3007 1-4 EEL = 24375.1864 VDWAALS = 52507.0215 EELEC = -485203.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 357010.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318020.3643 EKtot = 78005.4673 EPtot = -396025.8316 BOND = 1349.4079 ANGLE = 3699.2536 DIHED = 5401.8086 1-4 NB = 1767.4637 1-4 EEL = 24307.1529 VDWAALS = 52333.4842 EELEC = -484884.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 357011.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318020.2209 EKtot = 78145.0412 EPtot = -396165.2620 BOND = 1410.9606 ANGLE = 3735.4734 DIHED = 5408.0463 1-4 NB = 1791.9637 1-4 EEL = 24316.6282 VDWAALS = 52804.6755 EELEC = -485633.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 357012.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318021.1777 EKtot = 78207.2003 EPtot = -396228.3781 BOND = 1405.5321 ANGLE = 3755.1330 DIHED = 5421.1499 1-4 NB = 1793.1060 1-4 EEL = 24324.7538 VDWAALS = 52643.0763 EELEC = -485571.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 357013.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318018.3996 EKtot = 77927.5475 EPtot = -395945.9471 BOND = 1443.6927 ANGLE = 3700.2801 DIHED = 5369.7198 1-4 NB = 1762.8078 1-4 EEL = 24321.2553 VDWAALS = 52090.1637 EELEC = -484633.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 357014.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318020.4741 EKtot = 78310.8458 EPtot = -396331.3199 BOND = 1382.6073 ANGLE = 3682.4638 DIHED = 5402.5498 1-4 NB = 1802.3760 1-4 EEL = 24402.8715 VDWAALS = 52084.4655 EELEC = -485088.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 357015.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318021.7624 EKtot = 78120.8999 EPtot = -396142.6623 BOND = 1396.9666 ANGLE = 3661.3991 DIHED = 5412.7263 1-4 NB = 1793.1662 1-4 EEL = 24350.5702 VDWAALS = 52366.0719 EELEC = -485123.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 357016.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318020.3989 EKtot = 78167.1065 EPtot = -396187.5054 BOND = 1394.7020 ANGLE = 3663.1300 DIHED = 5401.1232 1-4 NB = 1804.2336 1-4 EEL = 24409.3239 VDWAALS = 52098.4370 EELEC = -484958.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 357017.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318019.5166 EKtot = 78357.6289 EPtot = -396377.1455 BOND = 1388.1699 ANGLE = 3696.9997 DIHED = 5376.7774 1-4 NB = 1781.4787 1-4 EEL = 24322.6544 VDWAALS = 52599.3365 EELEC = -485542.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 357018.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318020.2132 EKtot = 78149.0421 EPtot = -396169.2553 BOND = 1367.8194 ANGLE = 3692.9477 DIHED = 5380.8461 1-4 NB = 1795.6361 1-4 EEL = 24379.9058 VDWAALS = 52016.4124 EELEC = -484802.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 357019.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318020.5802 EKtot = 77922.1541 EPtot = -395942.7343 BOND = 1417.8142 ANGLE = 3725.7294 DIHED = 5424.6429 1-4 NB = 1800.6596 1-4 EEL = 24347.9786 VDWAALS = 51808.2653 EELEC = -484467.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 357020.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318021.5944 EKtot = 78467.2333 EPtot = -396488.8277 BOND = 1378.0158 ANGLE = 3675.5034 DIHED = 5379.7599 1-4 NB = 1779.7830 1-4 EEL = 24326.7078 VDWAALS = 52822.4247 EELEC = -485851.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 357021.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318020.6497 EKtot = 78185.4964 EPtot = -396206.1461 BOND = 1389.5907 ANGLE = 3744.4927 DIHED = 5395.2793 1-4 NB = 1771.5494 1-4 EEL = 24322.3286 VDWAALS = 52437.9231 EELEC = -485267.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 357022.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318021.5825 EKtot = 78183.9619 EPtot = -396205.5444 BOND = 1282.5849 ANGLE = 3678.2975 DIHED = 5401.8609 1-4 NB = 1801.6199 1-4 EEL = 24365.7290 VDWAALS = 52211.7482 EELEC = -484947.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 357023.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318020.8992 EKtot = 78095.8330 EPtot = -396116.7322 BOND = 1423.6309 ANGLE = 3666.9862 DIHED = 5378.2836 1-4 NB = 1787.2310 1-4 EEL = 24358.3828 VDWAALS = 52377.5509 EELEC = -485108.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 357024.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318021.0280 EKtot = 78284.1903 EPtot = -396305.2184 BOND = 1364.1666 ANGLE = 3732.6467 DIHED = 5311.7137 1-4 NB = 1807.3199 1-4 EEL = 24297.7060 VDWAALS = 52779.1633 EELEC = -485597.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 357025.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318019.7415 EKtot = 78202.2154 EPtot = -396221.9569 BOND = 1336.1838 ANGLE = 3749.2080 DIHED = 5342.8426 1-4 NB = 1786.0727 1-4 EEL = 24307.8337 VDWAALS = 52848.2035 EELEC = -485592.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3285E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 357026.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318022.3495 EKtot = 78190.4946 EPtot = -396212.8441 BOND = 1393.1041 ANGLE = 3626.4229 DIHED = 5337.6068 1-4 NB = 1772.9726 1-4 EEL = 24290.7568 VDWAALS = 52477.4104 EELEC = -485111.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 357027.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318021.5148 EKtot = 78420.1994 EPtot = -396441.7143 BOND = 1403.3621 ANGLE = 3696.4997 DIHED = 5345.6237 1-4 NB = 1793.6527 1-4 EEL = 24351.1498 VDWAALS = 52318.9721 EELEC = -485350.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 357028.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318021.4554 EKtot = 78247.4562 EPtot = -396268.9115 BOND = 1373.4840 ANGLE = 3684.2647 DIHED = 5348.7713 1-4 NB = 1792.8791 1-4 EEL = 24373.1064 VDWAALS = 52720.1001 EELEC = -485561.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 357029.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318020.3837 EKtot = 78136.1708 EPtot = -396156.5545 BOND = 1368.1836 ANGLE = 3694.3924 DIHED = 5382.2537 1-4 NB = 1814.7155 1-4 EEL = 24459.8147 VDWAALS = 52209.1673 EELEC = -485085.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 357030.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318019.3409 EKtot = 78126.4686 EPtot = -396145.8095 BOND = 1369.2490 ANGLE = 3697.9623 DIHED = 5361.8554 1-4 NB = 1769.7742 1-4 EEL = 24355.1002 VDWAALS = 52329.9430 EELEC = -485029.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 357031.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318019.2177 EKtot = 77930.9969 EPtot = -395950.2145 BOND = 1332.4197 ANGLE = 3722.0363 DIHED = 5366.3347 1-4 NB = 1816.4717 1-4 EEL = 24407.5565 VDWAALS = 52113.8842 EELEC = -484708.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 357032.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318020.0148 EKtot = 77862.0137 EPtot = -395882.0285 BOND = 1344.6890 ANGLE = 3715.7867 DIHED = 5382.1579 1-4 NB = 1806.1653 1-4 EEL = 24382.3435 VDWAALS = 51966.3082 EELEC = -484479.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 357033.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318019.6459 EKtot = 78008.9611 EPtot = -396028.6070 BOND = 1403.8136 ANGLE = 3762.3158 DIHED = 5407.8013 1-4 NB = 1774.1277 1-4 EEL = 24297.2931 VDWAALS = 52437.6199 EELEC = -485111.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 357034.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318022.0896 EKtot = 78461.7740 EPtot = -396483.8637 BOND = 1361.3402 ANGLE = 3651.6130 DIHED = 5426.4894 1-4 NB = 1769.1794 1-4 EEL = 24285.1416 VDWAALS = 52329.6529 EELEC = -485307.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 357035.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318019.5306 EKtot = 78161.3146 EPtot = -396180.8452 BOND = 1374.4879 ANGLE = 3708.2802 DIHED = 5390.0259 1-4 NB = 1796.3795 1-4 EEL = 24365.9330 VDWAALS = 52415.6168 EELEC = -485231.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 357036.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318019.5623 EKtot = 78147.2094 EPtot = -396166.7717 BOND = 1373.8707 ANGLE = 3659.1907 DIHED = 5378.9961 1-4 NB = 1797.4560 1-4 EEL = 24341.0133 VDWAALS = 51910.7192 EELEC = -484628.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 357037.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318021.0231 EKtot = 77991.8059 EPtot = -396012.8290 BOND = 1353.0436 ANGLE = 3663.6648 DIHED = 5414.3869 1-4 NB = 1797.3207 1-4 EEL = 24357.3398 VDWAALS = 52137.8767 EELEC = -484736.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 357038.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318020.9614 EKtot = 78229.3940 EPtot = -396250.3555 BOND = 1409.5751 ANGLE = 3688.5971 DIHED = 5368.3602 1-4 NB = 1801.5507 1-4 EEL = 24342.9788 VDWAALS = 52311.0142 EELEC = -485172.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 357039.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318019.5864 EKtot = 78122.5137 EPtot = -396142.1001 BOND = 1396.5794 ANGLE = 3698.0566 DIHED = 5373.8088 1-4 NB = 1788.6256 1-4 EEL = 24362.4524 VDWAALS = 52540.6476 EELEC = -485302.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 357040.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318021.6225 EKtot = 77964.1504 EPtot = -395985.7729 BOND = 1364.0553 ANGLE = 3634.2013 DIHED = 5394.0745 1-4 NB = 1800.4263 1-4 EEL = 24322.6534 VDWAALS = 52732.0808 EELEC = -485233.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 357041.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318019.9567 EKtot = 78408.9854 EPtot = -396428.9421 BOND = 1389.6943 ANGLE = 3581.8861 DIHED = 5421.5986 1-4 NB = 1783.4051 1-4 EEL = 24362.9522 VDWAALS = 52309.6373 EELEC = -485278.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 357042.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318021.0092 EKtot = 78015.8311 EPtot = -396036.8403 BOND = 1391.3907 ANGLE = 3586.7084 DIHED = 5364.3941 1-4 NB = 1779.7292 1-4 EEL = 24375.0677 VDWAALS = 52785.9008 EELEC = -485320.0312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 357043.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318020.7437 EKtot = 77993.4095 EPtot = -396014.1532 BOND = 1355.6108 ANGLE = 3629.6191 DIHED = 5413.9330 1-4 NB = 1786.9556 1-4 EEL = 24375.8011 VDWAALS = 52254.6427 EELEC = -484830.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 357044.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318020.3384 EKtot = 77866.3351 EPtot = -395886.6735 BOND = 1371.8681 ANGLE = 3668.5354 DIHED = 5354.8411 1-4 NB = 1834.2270 1-4 EEL = 24350.6188 VDWAALS = 52182.2624 EELEC = -484649.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 357045.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318020.6344 EKtot = 78013.8601 EPtot = -396034.4946 BOND = 1410.7108 ANGLE = 3637.3048 DIHED = 5373.4970 1-4 NB = 1805.0491 1-4 EEL = 24375.0713 VDWAALS = 52337.0959 EELEC = -484973.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 357046.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318022.9623 EKtot = 77942.8082 EPtot = -395965.7705 BOND = 1403.7924 ANGLE = 3684.4335 DIHED = 5351.3856 1-4 NB = 1780.7916 1-4 EEL = 24420.5894 VDWAALS = 52551.0403 EELEC = -485157.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 357047.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318020.3525 EKtot = 78036.6083 EPtot = -396056.9609 BOND = 1355.6049 ANGLE = 3773.3631 DIHED = 5351.9953 1-4 NB = 1810.2479 1-4 EEL = 24333.3867 VDWAALS = 52133.4525 EELEC = -484815.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 357048.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318020.7220 EKtot = 78367.8794 EPtot = -396388.6014 BOND = 1389.4690 ANGLE = 3667.7777 DIHED = 5392.7184 1-4 NB = 1810.2216 1-4 EEL = 24379.0413 VDWAALS = 52318.6089 EELEC = -485346.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 357049.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318020.0168 EKtot = 78222.3707 EPtot = -396242.3875 BOND = 1370.7940 ANGLE = 3720.4119 DIHED = 5389.8010 1-4 NB = 1802.6570 1-4 EEL = 24295.8846 VDWAALS = 52631.4428 EELEC = -485453.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 357050.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318022.2145 EKtot = 78325.0790 EPtot = -396347.2934 BOND = 1346.2353 ANGLE = 3699.8983 DIHED = 5356.2615 1-4 NB = 1810.7981 1-4 EEL = 24282.7865 VDWAALS = 52683.7009 EELEC = -485526.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 357051.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318021.0902 EKtot = 78078.8354 EPtot = -396099.9256 BOND = 1414.5938 ANGLE = 3670.1186 DIHED = 5432.6870 1-4 NB = 1801.4038 1-4 EEL = 24358.2499 VDWAALS = 52350.5200 EELEC = -485127.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 357052.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318021.5417 EKtot = 78222.5011 EPtot = -396244.0429 BOND = 1416.4763 ANGLE = 3701.6800 DIHED = 5354.9452 1-4 NB = 1821.4956 1-4 EEL = 24409.3645 VDWAALS = 52090.1403 EELEC = -485038.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 357053.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318019.2752 EKtot = 78235.4458 EPtot = -396254.7210 BOND = 1434.7668 ANGLE = 3716.3106 DIHED = 5430.6028 1-4 NB = 1804.5691 1-4 EEL = 24353.3730 VDWAALS = 52539.2755 EELEC = -485533.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 357054.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318020.6143 EKtot = 77986.2653 EPtot = -396006.8796 BOND = 1434.1629 ANGLE = 3704.9466 DIHED = 5346.8523 1-4 NB = 1815.2893 1-4 EEL = 24378.6187 VDWAALS = 52018.1654 EELEC = -484704.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 357055.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318021.4311 EKtot = 78279.7005 EPtot = -396301.1316 BOND = 1448.0368 ANGLE = 3690.3255 DIHED = 5412.4783 1-4 NB = 1795.6108 1-4 EEL = 24370.8783 VDWAALS = 52789.4364 EELEC = -485807.8975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 357056.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318021.3032 EKtot = 78149.4846 EPtot = -396170.7878 BOND = 1366.5325 ANGLE = 3723.6770 DIHED = 5402.4761 1-4 NB = 1775.9543 1-4 EEL = 24322.2933 VDWAALS = 52650.6040 EELEC = -485412.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 357057.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318021.2363 EKtot = 78173.6522 EPtot = -396194.8885 BOND = 1376.5122 ANGLE = 3686.7279 DIHED = 5403.7753 1-4 NB = 1781.3791 1-4 EEL = 24293.5656 VDWAALS = 52137.7377 EELEC = -484874.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 357058.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318021.1155 EKtot = 78076.8082 EPtot = -396097.9237 BOND = 1411.0138 ANGLE = 3620.5883 DIHED = 5400.4299 1-4 NB = 1777.9289 1-4 EEL = 24312.0212 VDWAALS = 52224.5401 EELEC = -484844.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 357059.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318021.4738 EKtot = 77895.6411 EPtot = -395917.1149 BOND = 1415.3493 ANGLE = 3673.2255 DIHED = 5392.6041 1-4 NB = 1791.0785 1-4 EEL = 24315.5779 VDWAALS = 52511.1342 EELEC = -485016.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 357060.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318020.0263 EKtot = 78188.6986 EPtot = -396208.7249 BOND = 1398.6040 ANGLE = 3728.6647 DIHED = 5393.5444 1-4 NB = 1770.0094 1-4 EEL = 24358.6731 VDWAALS = 52413.6376 EELEC = -485271.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 357061.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318021.1852 EKtot = 78123.0235 EPtot = -396144.2087 BOND = 1411.4365 ANGLE = 3635.4338 DIHED = 5374.7231 1-4 NB = 1805.8511 1-4 EEL = 24373.5763 VDWAALS = 52640.1860 EELEC = -485385.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 357062.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318020.8636 EKtot = 78515.3963 EPtot = -396536.2598 BOND = 1381.0855 ANGLE = 3675.6455 DIHED = 5393.5327 1-4 NB = 1786.0901 1-4 EEL = 24354.0646 VDWAALS = 52318.4460 EELEC = -485445.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 357063.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318020.6113 EKtot = 78269.9720 EPtot = -396290.5833 BOND = 1337.2999 ANGLE = 3652.8056 DIHED = 5388.7527 1-4 NB = 1821.2436 1-4 EEL = 24389.9805 VDWAALS = 52938.0598 EELEC = -485818.7253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 357064.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318020.6384 EKtot = 78175.0234 EPtot = -396195.6618 BOND = 1366.5077 ANGLE = 3705.6226 DIHED = 5382.9922 1-4 NB = 1760.1093 1-4 EEL = 24285.1641 VDWAALS = 52927.1533 EELEC = -485623.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 357065.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318018.7364 EKtot = 78126.0060 EPtot = -396144.7425 BOND = 1403.6920 ANGLE = 3741.9595 DIHED = 5354.3557 1-4 NB = 1767.0116 1-4 EEL = 24289.6961 VDWAALS = 52344.4440 EELEC = -485045.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 357066.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318020.1636 EKtot = 77895.6017 EPtot = -395915.7653 BOND = 1378.8159 ANGLE = 3607.2341 DIHED = 5371.0839 1-4 NB = 1792.0014 1-4 EEL = 24355.1476 VDWAALS = 51982.0922 EELEC = -484402.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 357067.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318020.8754 EKtot = 77940.4157 EPtot = -395961.2911 BOND = 1384.6908 ANGLE = 3690.2840 DIHED = 5380.0542 1-4 NB = 1781.6750 1-4 EEL = 24294.5192 VDWAALS = 52256.0768 EELEC = -484748.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 357068.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318021.5219 EKtot = 78368.8417 EPtot = -396390.3636 BOND = 1366.4069 ANGLE = 3675.8461 DIHED = 5370.4641 1-4 NB = 1761.6018 1-4 EEL = 24307.4431 VDWAALS = 51867.5588 EELEC = -484739.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 357069.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318020.6763 EKtot = 78003.7602 EPtot = -396024.4365 BOND = 1345.3490 ANGLE = 3685.4968 DIHED = 5341.9215 1-4 NB = 1797.4974 1-4 EEL = 24412.5806 VDWAALS = 52548.8008 EELEC = -485156.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 357070.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318020.3606 EKtot = 78305.3776 EPtot = -396325.7382 BOND = 1360.2872 ANGLE = 3704.7412 DIHED = 5346.2330 1-4 NB = 1794.6598 1-4 EEL = 24364.7266 VDWAALS = 52630.7788 EELEC = -485527.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 357071.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318021.8062 EKtot = 78289.6633 EPtot = -396311.4695 BOND = 1407.4979 ANGLE = 3653.8743 DIHED = 5336.9061 1-4 NB = 1777.7347 1-4 EEL = 24300.9552 VDWAALS = 52459.3773 EELEC = -485247.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 357072.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318020.7385 EKtot = 78275.6266 EPtot = -396296.3651 BOND = 1422.3848 ANGLE = 3686.2282 DIHED = 5405.4050 1-4 NB = 1781.2239 1-4 EEL = 24313.4135 VDWAALS = 52724.7956 EELEC = -485629.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 357073.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318021.2787 EKtot = 78151.1428 EPtot = -396172.4215 BOND = 1363.5719 ANGLE = 3642.3996 DIHED = 5409.4015 1-4 NB = 1825.8210 1-4 EEL = 24357.8288 VDWAALS = 52600.5138 EELEC = -485371.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 357074.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318021.0081 EKtot = 78407.1425 EPtot = -396428.1506 BOND = 1377.4316 ANGLE = 3729.6896 DIHED = 5353.0297 1-4 NB = 1783.1473 1-4 EEL = 24279.3898 VDWAALS = 52735.2518 EELEC = -485686.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 357075.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318017.4194 EKtot = 78239.0622 EPtot = -396256.4816 BOND = 1433.1671 ANGLE = 3736.0920 DIHED = 5339.5783 1-4 NB = 1764.5600 1-4 EEL = 24279.4898 VDWAALS = 52088.9288 EELEC = -484898.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 357076.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318019.7172 EKtot = 78204.8635 EPtot = -396224.5807 BOND = 1401.1995 ANGLE = 3614.1509 DIHED = 5397.3056 1-4 NB = 1773.4792 1-4 EEL = 24291.9492 VDWAALS = 52202.5738 EELEC = -484905.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 357077.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318020.3858 EKtot = 78123.1257 EPtot = -396143.5115 BOND = 1377.3041 ANGLE = 3667.2096 DIHED = 5382.3670 1-4 NB = 1776.4507 1-4 EEL = 24304.0936 VDWAALS = 52313.6010 EELEC = -484964.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 357078.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318022.3182 EKtot = 78098.1975 EPtot = -396120.5157 BOND = 1391.8614 ANGLE = 3659.0058 DIHED = 5439.3944 1-4 NB = 1766.3210 1-4 EEL = 24315.0019 VDWAALS = 52362.4304 EELEC = -485054.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 357079.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318020.6554 EKtot = 78032.0469 EPtot = -396052.7023 BOND = 1431.2387 ANGLE = 3620.1992 DIHED = 5402.1571 1-4 NB = 1801.1784 1-4 EEL = 24350.2730 VDWAALS = 52869.0586 EELEC = -485526.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 357080.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318018.7386 EKtot = 78466.0792 EPtot = -396484.8178 BOND = 1406.7999 ANGLE = 3717.1613 DIHED = 5363.1226 1-4 NB = 1796.4724 1-4 EEL = 24275.5434 VDWAALS = 52374.6273 EELEC = -485418.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 357081.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318019.5162 EKtot = 78036.5432 EPtot = -396056.0594 BOND = 1438.5812 ANGLE = 3711.4631 DIHED = 5390.6961 1-4 NB = 1781.1940 1-4 EEL = 24296.0482 VDWAALS = 52435.0537 EELEC = -485109.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 357082.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318020.3054 EKtot = 78237.7281 EPtot = -396258.0335 BOND = 1344.5862 ANGLE = 3728.6264 DIHED = 5398.0792 1-4 NB = 1764.2334 1-4 EEL = 24295.2023 VDWAALS = 52021.8956 EELEC = -484810.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 357083.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318018.3872 EKtot = 78138.3875 EPtot = -396156.7747 BOND = 1411.6198 ANGLE = 3688.1177 DIHED = 5423.5945 1-4 NB = 1766.8019 1-4 EEL = 24280.6254 VDWAALS = 52417.7150 EELEC = -485145.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 357084.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318019.1220 EKtot = 78042.6816 EPtot = -396061.8036 BOND = 1370.0167 ANGLE = 3685.3628 DIHED = 5334.8259 1-4 NB = 1777.4608 1-4 EEL = 24283.4029 VDWAALS = 52548.7648 EELEC = -485061.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 357085.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318020.5436 EKtot = 78134.6732 EPtot = -396155.2168 BOND = 1400.0185 ANGLE = 3634.5802 DIHED = 5386.9026 1-4 NB = 1812.7275 1-4 EEL = 24286.9385 VDWAALS = 52431.7712 EELEC = -485108.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 357086.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318021.6841 EKtot = 78025.9797 EPtot = -396047.6638 BOND = 1370.7734 ANGLE = 3663.6312 DIHED = 5362.5857 1-4 NB = 1782.2476 1-4 EEL = 24236.7565 VDWAALS = 52083.2492 EELEC = -484546.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 357087.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318018.8601 EKtot = 78295.9856 EPtot = -396314.8457 BOND = 1447.1850 ANGLE = 3722.1219 DIHED = 5415.8618 1-4 NB = 1757.8260 1-4 EEL = 24323.7469 VDWAALS = 52179.3711 EELEC = -485160.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 357088.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318019.2064 EKtot = 78127.4363 EPtot = -396146.6427 BOND = 1389.8427 ANGLE = 3648.3127 DIHED = 5379.6606 1-4 NB = 1776.8875 1-4 EEL = 24316.9129 VDWAALS = 52782.4997 EELEC = -485440.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 357089.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318019.1805 EKtot = 78063.6564 EPtot = -396082.8369 BOND = 1383.2140 ANGLE = 3678.2995 DIHED = 5373.5091 1-4 NB = 1786.0194 1-4 EEL = 24321.0771 VDWAALS = 52495.5235 EELEC = -485120.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 357090.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318020.6914 EKtot = 78254.0852 EPtot = -396274.7766 BOND = 1412.0134 ANGLE = 3640.7535 DIHED = 5379.3550 1-4 NB = 1788.6166 1-4 EEL = 24318.9781 VDWAALS = 52459.4225 EELEC = -485273.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 357091.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318020.4590 EKtot = 78340.1881 EPtot = -396360.6471 BOND = 1393.8249 ANGLE = 3624.6128 DIHED = 5355.0536 1-4 NB = 1788.4300 1-4 EEL = 24315.7020 VDWAALS = 52475.6497 EELEC = -485313.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 357092.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318020.3813 EKtot = 78079.9823 EPtot = -396100.3636 BOND = 1363.7529 ANGLE = 3613.7272 DIHED = 5383.3796 1-4 NB = 1802.2844 1-4 EEL = 24309.8632 VDWAALS = 52039.6758 EELEC = -484613.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 357093.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318019.7242 EKtot = 78184.8088 EPtot = -396204.5330 BOND = 1395.1235 ANGLE = 3648.1168 DIHED = 5347.0819 1-4 NB = 1775.8453 1-4 EEL = 24326.1616 VDWAALS = 52464.1434 EELEC = -485161.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 357094.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318019.7788 EKtot = 78196.0447 EPtot = -396215.8234 BOND = 1364.7447 ANGLE = 3671.6870 DIHED = 5398.9978 1-4 NB = 1780.7636 1-4 EEL = 24339.5943 VDWAALS = 52121.0369 EELEC = -484892.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 357095.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318019.2425 EKtot = 77888.6902 EPtot = -395907.9327 BOND = 1375.5667 ANGLE = 3750.0316 DIHED = 5351.0104 1-4 NB = 1768.4040 1-4 EEL = 24286.8562 VDWAALS = 52573.4080 EELEC = -485013.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 357096.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318020.1620 EKtot = 78176.6706 EPtot = -396196.8326 BOND = 1333.9297 ANGLE = 3763.2119 DIHED = 5346.7276 1-4 NB = 1804.9422 1-4 EEL = 24411.4658 VDWAALS = 52267.8775 EELEC = -485124.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 357097.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318021.1135 EKtot = 78119.2598 EPtot = -396140.3733 BOND = 1380.7417 ANGLE = 3731.5118 DIHED = 5358.5006 1-4 NB = 1782.7496 1-4 EEL = 24296.4727 VDWAALS = 52362.1273 EELEC = -485052.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 357098.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318018.5538 EKtot = 78036.1355 EPtot = -396054.6893 BOND = 1378.5972 ANGLE = 3708.4601 DIHED = 5355.2915 1-4 NB = 1799.6559 1-4 EEL = 24385.9165 VDWAALS = 52312.6924 EELEC = -484995.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 357099.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318019.9012 EKtot = 78058.5682 EPtot = -396078.4694 BOND = 1369.3052 ANGLE = 3722.0020 DIHED = 5354.6099 1-4 NB = 1807.5070 1-4 EEL = 24302.6139 VDWAALS = 52179.0156 EELEC = -484813.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 357100.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318018.0903 EKtot = 78398.3257 EPtot = -396416.4160 BOND = 1380.9079 ANGLE = 3663.2488 DIHED = 5358.4804 1-4 NB = 1807.7809 1-4 EEL = 24381.4176 VDWAALS = 52683.8621 EELEC = -485692.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 357101.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318019.6122 EKtot = 78041.4416 EPtot = -396061.0538 BOND = 1377.5904 ANGLE = 3636.2603 DIHED = 5351.8212 1-4 NB = 1783.1311 1-4 EEL = 24274.4983 VDWAALS = 51990.8346 EELEC = -484475.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 357102.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318018.9088 EKtot = 78270.1015 EPtot = -396289.0104 BOND = 1405.9797 ANGLE = 3671.6684 DIHED = 5323.3550 1-4 NB = 1810.3307 1-4 EEL = 24301.1924 VDWAALS = 52406.2084 EELEC = -485207.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 357103.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318018.8519 EKtot = 78038.5800 EPtot = -396057.4320 BOND = 1385.0847 ANGLE = 3662.8454 DIHED = 5352.0343 1-4 NB = 1817.8927 1-4 EEL = 24425.6979 VDWAALS = 52507.0184 EELEC = -485208.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 357104.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318019.7035 EKtot = 78264.7632 EPtot = -396284.4667 BOND = 1360.7643 ANGLE = 3652.9495 DIHED = 5340.4778 1-4 NB = 1801.2063 1-4 EEL = 24321.0559 VDWAALS = 52261.2287 EELEC = -485022.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7007E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 357105.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318019.7683 EKtot = 78041.2853 EPtot = -396061.0536 BOND = 1408.8989 ANGLE = 3642.6875 DIHED = 5378.5050 1-4 NB = 1772.6470 1-4 EEL = 24337.8788 VDWAALS = 51971.7629 EELEC = -484573.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 357106.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318019.4244 EKtot = 78184.5970 EPtot = -396204.0214 BOND = 1410.9140 ANGLE = 3651.4563 DIHED = 5373.1900 1-4 NB = 1764.8695 1-4 EEL = 24296.1378 VDWAALS = 52385.6864 EELEC = -485086.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 357107.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318019.2549 EKtot = 78074.6291 EPtot = -396093.8840 BOND = 1375.3512 ANGLE = 3618.8984 DIHED = 5332.1101 1-4 NB = 1819.0011 1-4 EEL = 24447.3517 VDWAALS = 52475.7522 EELEC = -485162.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 357108.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318019.2489 EKtot = 78021.1711 EPtot = -396040.4200 BOND = 1365.3071 ANGLE = 3596.5896 DIHED = 5400.4222 1-4 NB = 1803.1090 1-4 EEL = 24304.1898 VDWAALS = 51831.8696 EELEC = -484341.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 357109.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318020.6622 EKtot = 77981.9175 EPtot = -396002.5797 BOND = 1371.3123 ANGLE = 3626.2222 DIHED = 5348.5523 1-4 NB = 1818.8121 1-4 EEL = 24351.5503 VDWAALS = 52252.7991 EELEC = -484771.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 357110.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318021.0196 EKtot = 78377.9446 EPtot = -396398.9642 BOND = 1385.8830 ANGLE = 3711.8542 DIHED = 5367.2934 1-4 NB = 1755.9599 1-4 EEL = 24276.8307 VDWAALS = 52578.4819 EELEC = -485475.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 357111.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318018.6165 EKtot = 78029.6766 EPtot = -396048.2931 BOND = 1434.4149 ANGLE = 3690.2271 DIHED = 5413.8671 1-4 NB = 1814.2167 1-4 EEL = 24341.9316 VDWAALS = 52831.7276 EELEC = -485574.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 357112.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318020.0864 EKtot = 78075.5470 EPtot = -396095.6334 BOND = 1378.6706 ANGLE = 3730.8203 DIHED = 5384.5317 1-4 NB = 1807.7144 1-4 EEL = 24324.0002 VDWAALS = 52873.4443 EELEC = -485594.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 357113.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318020.2982 EKtot = 78321.5921 EPtot = -396341.8903 BOND = 1355.4921 ANGLE = 3750.3485 DIHED = 5371.1592 1-4 NB = 1817.1963 1-4 EEL = 24362.2622 VDWAALS = 52672.0095 EELEC = -485670.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 357114.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318020.3810 EKtot = 78254.0378 EPtot = -396274.4188 BOND = 1395.0871 ANGLE = 3692.9355 DIHED = 5379.6265 1-4 NB = 1803.0850 1-4 EEL = 24378.0997 VDWAALS = 52513.5111 EELEC = -485436.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 357115.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318019.1470 EKtot = 78246.2335 EPtot = -396265.3805 BOND = 1387.8327 ANGLE = 3691.2423 DIHED = 5415.7440 1-4 NB = 1789.0258 1-4 EEL = 24344.0657 VDWAALS = 52316.2709 EELEC = -485209.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 357116.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318018.6699 EKtot = 78018.6759 EPtot = -396037.3459 BOND = 1450.2479 ANGLE = 3685.3432 DIHED = 5381.7762 1-4 NB = 1772.5883 1-4 EEL = 24317.3663 VDWAALS = 52122.1400 EELEC = -484766.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 357117.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318019.7099 EKtot = 78168.9694 EPtot = -396188.6792 BOND = 1407.1687 ANGLE = 3677.0264 DIHED = 5391.7518 1-4 NB = 1811.4353 1-4 EEL = 24407.0687 VDWAALS = 53087.7854 EELEC = -485970.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 357118.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318019.2159 EKtot = 77855.8282 EPtot = -395875.0441 BOND = 1439.3239 ANGLE = 3749.2127 DIHED = 5421.7811 1-4 NB = 1778.4245 1-4 EEL = 24254.9678 VDWAALS = 52438.7998 EELEC = -484957.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 357119.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318019.9193 EKtot = 78160.6271 EPtot = -396180.5464 BOND = 1364.8529 ANGLE = 3740.4024 DIHED = 5412.0546 1-4 NB = 1799.8034 1-4 EEL = 24337.0929 VDWAALS = 52834.2099 EELEC = -485668.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 357120.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318020.8568 EKtot = 78184.8606 EPtot = -396205.7174 BOND = 1305.4396 ANGLE = 3772.2778 DIHED = 5365.6396 1-4 NB = 1808.4279 1-4 EEL = 24329.8294 VDWAALS = 52514.4102 EELEC = -485301.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 357121.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318019.2337 EKtot = 78236.9668 EPtot = -396256.2006 BOND = 1398.2626 ANGLE = 3697.9834 DIHED = 5392.6661 1-4 NB = 1794.6078 1-4 EEL = 24262.3567 VDWAALS = 52674.8716 EELEC = -485476.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 357122.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318019.4570 EKtot = 78284.0336 EPtot = -396303.4907 BOND = 1406.0011 ANGLE = 3718.7311 DIHED = 5376.3338 1-4 NB = 1828.7365 1-4 EEL = 24295.4089 VDWAALS = 52271.6629 EELEC = -485200.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 357123.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318018.3573 EKtot = 78189.0609 EPtot = -396207.4182 BOND = 1342.5766 ANGLE = 3730.4793 DIHED = 5388.9781 1-4 NB = 1789.3109 1-4 EEL = 24265.1453 VDWAALS = 52602.1472 EELEC = -485326.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 357124.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318019.7192 EKtot = 78020.7101 EPtot = -396040.4293 BOND = 1398.2260 ANGLE = 3718.5316 DIHED = 5380.3863 1-4 NB = 1786.3326 1-4 EEL = 24272.5739 VDWAALS = 52700.3470 EELEC = -485296.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 357125.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318021.0257 EKtot = 78164.5849 EPtot = -396185.6106 BOND = 1338.0930 ANGLE = 3638.8482 DIHED = 5403.3690 1-4 NB = 1793.4441 1-4 EEL = 24278.6691 VDWAALS = 52527.7224 EELEC = -485165.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 357126.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318018.4557 EKtot = 78350.0010 EPtot = -396368.4567 BOND = 1399.2990 ANGLE = 3676.4629 DIHED = 5372.8641 1-4 NB = 1819.8268 1-4 EEL = 24267.3479 VDWAALS = 52679.3025 EELEC = -485583.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 357127.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318019.4544 EKtot = 78211.0128 EPtot = -396230.4672 BOND = 1361.1695 ANGLE = 3701.2924 DIHED = 5386.5994 1-4 NB = 1810.9638 1-4 EEL = 24349.0535 VDWAALS = 52032.5753 EELEC = -484872.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 357128.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318018.6818 EKtot = 77922.8631 EPtot = -395941.5449 BOND = 1389.6046 ANGLE = 3699.7163 DIHED = 5368.3636 1-4 NB = 1816.7413 1-4 EEL = 24360.3290 VDWAALS = 52303.2266 EELEC = -484879.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 357129.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318019.3537 EKtot = 78398.1220 EPtot = -396417.4757 BOND = 1401.1827 ANGLE = 3759.4034 DIHED = 5380.6430 1-4 NB = 1792.2285 1-4 EEL = 24309.1114 VDWAALS = 52358.1617 EELEC = -485418.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 357130.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318020.7084 EKtot = 78337.6992 EPtot = -396358.4075 BOND = 1400.8679 ANGLE = 3707.6284 DIHED = 5373.2420 1-4 NB = 1809.8196 1-4 EEL = 24361.6346 VDWAALS = 52225.7743 EELEC = -485237.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 357131.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318021.7268 EKtot = 78162.5313 EPtot = -396184.2582 BOND = 1365.9843 ANGLE = 3742.1690 DIHED = 5352.9611 1-4 NB = 1805.8706 1-4 EEL = 24310.2066 VDWAALS = 52131.7568 EELEC = -484893.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 357132.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318018.6415 EKtot = 78186.9759 EPtot = -396205.6174 BOND = 1418.2201 ANGLE = 3729.2970 DIHED = 5364.5471 1-4 NB = 1800.3038 1-4 EEL = 24358.4156 VDWAALS = 52574.4646 EELEC = -485450.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 357133.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318020.9225 EKtot = 78234.6426 EPtot = -396255.5651 BOND = 1411.5511 ANGLE = 3707.0779 DIHED = 5394.4020 1-4 NB = 1834.5038 1-4 EEL = 24279.5878 VDWAALS = 52663.7338 EELEC = -485546.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 357134.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318021.2291 EKtot = 78204.0157 EPtot = -396225.2448 BOND = 1387.8145 ANGLE = 3656.8747 DIHED = 5396.9437 1-4 NB = 1808.2055 1-4 EEL = 24354.4754 VDWAALS = 52495.0948 EELEC = -485324.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 357135.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318019.7939 EKtot = 78287.5745 EPtot = -396307.3684 BOND = 1400.4704 ANGLE = 3718.5102 DIHED = 5376.4701 1-4 NB = 1799.5568 1-4 EEL = 24368.5646 VDWAALS = 52599.1735 EELEC = -485570.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 357136.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318019.1901 EKtot = 78208.5549 EPtot = -396227.7450 BOND = 1372.7199 ANGLE = 3823.3266 DIHED = 5368.3829 1-4 NB = 1770.9499 1-4 EEL = 24295.5157 VDWAALS = 52551.1824 EELEC = -485409.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 357137.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318019.2270 EKtot = 78086.7084 EPtot = -396105.9354 BOND = 1414.0526 ANGLE = 3835.8360 DIHED = 5360.1242 1-4 NB = 1776.7834 1-4 EEL = 24271.1828 VDWAALS = 52906.4514 EELEC = -485670.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 357138.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318020.0864 EKtot = 78199.5675 EPtot = -396219.6539 BOND = 1419.5836 ANGLE = 3689.7938 DIHED = 5375.7527 1-4 NB = 1758.9706 1-4 EEL = 24328.5834 VDWAALS = 52577.6045 EELEC = -485369.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 357139.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318019.6412 EKtot = 78164.9760 EPtot = -396184.6172 BOND = 1410.1549 ANGLE = 3749.3779 DIHED = 5352.0343 1-4 NB = 1803.8631 1-4 EEL = 24355.7753 VDWAALS = 53040.2718 EELEC = -485896.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 357140.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318019.3901 EKtot = 78484.0827 EPtot = -396503.4728 BOND = 1367.6337 ANGLE = 3710.7555 DIHED = 5420.0535 1-4 NB = 1840.1852 1-4 EEL = 24385.8982 VDWAALS = 52545.1047 EELEC = -485773.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 357141.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318017.4419 EKtot = 78184.3013 EPtot = -396201.7432 BOND = 1408.4571 ANGLE = 3721.1754 DIHED = 5384.4120 1-4 NB = 1809.2948 1-4 EEL = 24342.4586 VDWAALS = 52913.4230 EELEC = -485780.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 357142.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318019.5994 EKtot = 78410.2927 EPtot = -396429.8921 BOND = 1374.5588 ANGLE = 3695.1646 DIHED = 5394.8529 1-4 NB = 1844.6896 1-4 EEL = 24449.2666 VDWAALS = 52208.0340 EELEC = -485396.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 357143.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318021.6654 EKtot = 78253.7038 EPtot = -396275.3693 BOND = 1398.7109 ANGLE = 3742.6081 DIHED = 5414.2130 1-4 NB = 1764.0332 1-4 EEL = 24246.6312 VDWAALS = 51800.3355 EELEC = -484641.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 357144.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318020.4501 EKtot = 78340.7217 EPtot = -396361.1718 BOND = 1373.3403 ANGLE = 3704.3815 DIHED = 5370.7535 1-4 NB = 1789.8918 1-4 EEL = 24297.6737 VDWAALS = 52868.8984 EELEC = -485766.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 357145.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318020.9411 EKtot = 78249.3055 EPtot = -396270.2466 BOND = 1439.3277 ANGLE = 3671.8573 DIHED = 5397.1372 1-4 NB = 1825.6704 1-4 EEL = 24292.3111 VDWAALS = 52513.3819 EELEC = -485409.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 357146.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318021.2570 EKtot = 78374.1499 EPtot = -396395.4068 BOND = 1377.6314 ANGLE = 3678.7396 DIHED = 5357.2238 1-4 NB = 1792.3294 1-4 EEL = 24355.2832 VDWAALS = 52710.6853 EELEC = -485667.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 357147.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318019.7308 EKtot = 78091.4721 EPtot = -396111.2029 BOND = 1406.0110 ANGLE = 3647.3577 DIHED = 5377.3533 1-4 NB = 1811.1602 1-4 EEL = 24361.8092 VDWAALS = 52796.1945 EELEC = -485511.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 357148.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318019.3341 EKtot = 78076.8220 EPtot = -396096.1560 BOND = 1410.7059 ANGLE = 3648.7011 DIHED = 5381.6485 1-4 NB = 1781.4663 1-4 EEL = 24305.8174 VDWAALS = 52294.1998 EELEC = -484918.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 357149.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318019.5834 EKtot = 78063.7889 EPtot = -396083.3724 BOND = 1385.4514 ANGLE = 3721.7671 DIHED = 5396.2928 1-4 NB = 1817.0595 1-4 EEL = 24347.4117 VDWAALS = 51923.6782 EELEC = -484675.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 357150.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318018.8046 EKtot = 78169.1610 EPtot = -396187.9656 BOND = 1424.6581 ANGLE = 3621.2821 DIHED = 5383.7850 1-4 NB = 1806.0049 1-4 EEL = 24344.0012 VDWAALS = 52200.8963 EELEC = -484968.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 357151.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318020.3219 EKtot = 78307.0230 EPtot = -396327.3449 BOND = 1434.8520 ANGLE = 3707.8690 DIHED = 5394.7255 1-4 NB = 1806.7881 1-4 EEL = 24338.5250 VDWAALS = 52668.8211 EELEC = -485678.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 357152.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318019.4967 EKtot = 78061.8387 EPtot = -396081.3354 BOND = 1378.7172 ANGLE = 3701.3461 DIHED = 5378.3806 1-4 NB = 1774.4192 1-4 EEL = 24318.8720 VDWAALS = 52536.1743 EELEC = -485169.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 357153.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318018.2352 EKtot = 78004.4071 EPtot = -396022.6424 BOND = 1407.7337 ANGLE = 3766.9254 DIHED = 5346.8249 1-4 NB = 1797.8114 1-4 EEL = 24300.8365 VDWAALS = 52592.6603 EELEC = -485235.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 357154.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318021.4385 EKtot = 78241.7358 EPtot = -396263.1743 BOND = 1356.1371 ANGLE = 3661.3809 DIHED = 5342.3481 1-4 NB = 1803.1315 1-4 EEL = 24361.3416 VDWAALS = 52744.0017 EELEC = -485531.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 357155.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318020.7441 EKtot = 78112.8140 EPtot = -396133.5581 BOND = 1317.8488 ANGLE = 3663.1613 DIHED = 5362.9670 1-4 NB = 1804.7153 1-4 EEL = 24354.4626 VDWAALS = 52069.1912 EELEC = -484705.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 357156.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318021.3785 EKtot = 78224.9614 EPtot = -396246.3399 BOND = 1396.3745 ANGLE = 3613.5393 DIHED = 5405.8011 1-4 NB = 1822.2335 1-4 EEL = 24344.3602 VDWAALS = 52180.0997 EELEC = -485008.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 357157.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318019.8841 EKtot = 78344.9624 EPtot = -396364.8465 BOND = 1335.3340 ANGLE = 3680.4280 DIHED = 5356.0146 1-4 NB = 1855.0501 1-4 EEL = 24407.0728 VDWAALS = 52185.2841 EELEC = -485184.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 357158.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318019.8422 EKtot = 78327.5260 EPtot = -396347.3682 BOND = 1423.5235 ANGLE = 3683.4580 DIHED = 5370.3664 1-4 NB = 1770.0665 1-4 EEL = 24316.7172 VDWAALS = 52143.0341 EELEC = -485054.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 357159.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318018.1863 EKtot = 78048.9052 EPtot = -396067.0915 BOND = 1449.8575 ANGLE = 3720.1416 DIHED = 5378.6183 1-4 NB = 1782.6781 1-4 EEL = 24205.9892 VDWAALS = 52687.4587 EELEC = -485291.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 357160.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318020.6565 EKtot = 78055.7958 EPtot = -396076.4524 BOND = 1315.1387 ANGLE = 3713.4353 DIHED = 5384.9958 1-4 NB = 1811.5555 1-4 EEL = 24335.7189 VDWAALS = 52567.2829 EELEC = -485204.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 357161.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318019.3104 EKtot = 78154.1194 EPtot = -396173.4297 BOND = 1385.4921 ANGLE = 3721.2199 DIHED = 5360.2343 1-4 NB = 1784.6133 1-4 EEL = 24316.4373 VDWAALS = 52446.7268 EELEC = -485188.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 357162.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318020.0179 EKtot = 78334.8444 EPtot = -396354.8622 BOND = 1394.6907 ANGLE = 3696.3223 DIHED = 5382.9235 1-4 NB = 1792.4117 1-4 EEL = 24390.5832 VDWAALS = 52252.5240 EELEC = -485264.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 357163.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318020.5135 EKtot = 78098.2795 EPtot = -396118.7930 BOND = 1373.7027 ANGLE = 3654.8848 DIHED = 5373.4047 1-4 NB = 1806.7323 1-4 EEL = 24379.4764 VDWAALS = 52111.1347 EELEC = -484818.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 357164.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318018.4752 EKtot = 78107.7940 EPtot = -396126.2692 BOND = 1381.5420 ANGLE = 3663.2149 DIHED = 5352.4819 1-4 NB = 1820.3802 1-4 EEL = 24368.9063 VDWAALS = 51952.9056 EELEC = -484665.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 357165.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318019.8644 EKtot = 78300.4415 EPtot = -396320.3060 BOND = 1385.7480 ANGLE = 3748.4599 DIHED = 5314.9671 1-4 NB = 1803.2106 1-4 EEL = 24406.0091 VDWAALS = 51946.2892 EELEC = -484924.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 357166.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318020.1024 EKtot = 78098.8136 EPtot = -396118.9160 BOND = 1446.7114 ANGLE = 3651.7830 DIHED = 5354.3959 1-4 NB = 1803.8843 1-4 EEL = 24381.1352 VDWAALS = 52706.0790 EELEC = -485462.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 357167.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318021.1051 EKtot = 78041.1004 EPtot = -396062.2055 BOND = 1402.8025 ANGLE = 3677.2571 DIHED = 5378.3418 1-4 NB = 1758.2073 1-4 EEL = 24274.2244 VDWAALS = 52022.1791 EELEC = -484575.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 357168.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318018.9474 EKtot = 78172.0016 EPtot = -396190.9490 BOND = 1390.1317 ANGLE = 3721.2642 DIHED = 5346.5711 1-4 NB = 1773.2667 1-4 EEL = 24353.5657 VDWAALS = 52605.3450 EELEC = -485381.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 357169.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -318020.8144 EKtot = 78756.5998 EPtot = -396777.4142 BOND = 1384.9683 ANGLE = 3627.5293 DIHED = 5367.5361 1-4 NB = 1791.2937 1-4 EEL = 24295.3424 VDWAALS = 52455.2185 EELEC = -485699.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 357170.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318020.7315 EKtot = 78126.5935 EPtot = -396147.3250 BOND = 1416.0684 ANGLE = 3650.4418 DIHED = 5395.6924 1-4 NB = 1768.2816 1-4 EEL = 24327.3809 VDWAALS = 52335.6951 EELEC = -485040.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 357171.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318019.5028 EKtot = 78154.5394 EPtot = -396174.0422 BOND = 1403.3192 ANGLE = 3719.9887 DIHED = 5326.1347 1-4 NB = 1750.0356 1-4 EEL = 24367.4408 VDWAALS = 52374.6129 EELEC = -485115.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 357172.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318020.5972 EKtot = 77907.3280 EPtot = -395927.9252 BOND = 1414.8842 ANGLE = 3709.0945 DIHED = 5395.9071 1-4 NB = 1782.9216 1-4 EEL = 24337.9507 VDWAALS = 52149.7749 EELEC = -484718.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 357173.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318018.8405 EKtot = 78224.8218 EPtot = -396243.6623 BOND = 1405.3711 ANGLE = 3657.9798 DIHED = 5372.8851 1-4 NB = 1784.1197 1-4 EEL = 24326.4795 VDWAALS = 52827.7951 EELEC = -485618.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 357174.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318021.0389 EKtot = 78260.8749 EPtot = -396281.9138 BOND = 1389.3610 ANGLE = 3673.3696 DIHED = 5358.0215 1-4 NB = 1789.5885 1-4 EEL = 24357.4606 VDWAALS = 51800.0298 EELEC = -484649.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 357175.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318019.4281 EKtot = 78140.0062 EPtot = -396159.4343 BOND = 1405.4553 ANGLE = 3702.0799 DIHED = 5330.4964 1-4 NB = 1791.7008 1-4 EEL = 24271.4063 VDWAALS = 52080.6732 EELEC = -484741.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 357176.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318021.3380 EKtot = 78235.1561 EPtot = -396256.4941 BOND = 1364.9313 ANGLE = 3606.3550 DIHED = 5381.3781 1-4 NB = 1804.5383 1-4 EEL = 24340.1537 VDWAALS = 52494.4573 EELEC = -485248.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 357177.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318021.2314 EKtot = 78268.0821 EPtot = -396289.3136 BOND = 1359.2386 ANGLE = 3629.9832 DIHED = 5343.7248 1-4 NB = 1804.8414 1-4 EEL = 24316.2508 VDWAALS = 52682.6869 EELEC = -485426.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 357178.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318020.4751 EKtot = 78443.1089 EPtot = -396463.5840 BOND = 1353.5056 ANGLE = 3664.8724 DIHED = 5385.6421 1-4 NB = 1795.7762 1-4 EEL = 24361.2760 VDWAALS = 52008.1235 EELEC = -485032.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 357179.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318020.0523 EKtot = 78382.5139 EPtot = -396402.5662 BOND = 1396.3874 ANGLE = 3627.8163 DIHED = 5381.2898 1-4 NB = 1794.8663 1-4 EEL = 24308.7269 VDWAALS = 51925.0203 EELEC = -484836.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 357180.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318019.2421 EKtot = 77808.9134 EPtot = -395828.1554 BOND = 1332.5798 ANGLE = 3640.5822 DIHED = 5381.8721 1-4 NB = 1841.7078 1-4 EEL = 24373.1588 VDWAALS = 52566.3707 EELEC = -484964.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 357181.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318019.9924 EKtot = 78257.5784 EPtot = -396277.5707 BOND = 1388.2468 ANGLE = 3660.9579 DIHED = 5375.8238 1-4 NB = 1757.1736 1-4 EEL = 24321.2323 VDWAALS = 52465.9369 EELEC = -485246.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 357182.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318020.2811 EKtot = 78191.4772 EPtot = -396211.7583 BOND = 1352.4757 ANGLE = 3697.5805 DIHED = 5342.7538 1-4 NB = 1793.4989 1-4 EEL = 24348.7343 VDWAALS = 52162.1647 EELEC = -484908.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 357183.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318020.8146 EKtot = 78359.4221 EPtot = -396380.2367 BOND = 1395.3561 ANGLE = 3668.6801 DIHED = 5318.4467 1-4 NB = 1816.1008 1-4 EEL = 24357.1060 VDWAALS = 52900.7799 EELEC = -485836.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 357184.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318018.7776 EKtot = 77981.3075 EPtot = -396000.0852 BOND = 1387.5282 ANGLE = 3684.8127 DIHED = 5343.7587 1-4 NB = 1783.5884 1-4 EEL = 24415.9445 VDWAALS = 51854.9130 EELEC = -484470.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 357185.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318018.5046 EKtot = 77880.5970 EPtot = -395899.1016 BOND = 1345.7290 ANGLE = 3650.1709 DIHED = 5400.5251 1-4 NB = 1763.1714 1-4 EEL = 24347.9080 VDWAALS = 52149.4979 EELEC = -484556.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 357186.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318019.4674 EKtot = 78409.5817 EPtot = -396429.0491 BOND = 1385.0166 ANGLE = 3695.9846 DIHED = 5364.5924 1-4 NB = 1811.7877 1-4 EEL = 24343.0688 VDWAALS = 52534.4662 EELEC = -485563.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 357187.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318019.2099 EKtot = 78136.6529 EPtot = -396155.8628 BOND = 1430.3144 ANGLE = 3687.0823 DIHED = 5420.8486 1-4 NB = 1810.4403 1-4 EEL = 24390.4572 VDWAALS = 52364.7390 EELEC = -485259.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 357188.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318017.8825 EKtot = 78116.9563 EPtot = -396134.8388 BOND = 1361.2947 ANGLE = 3708.3975 DIHED = 5350.8147 1-4 NB = 1812.9673 1-4 EEL = 24411.2789 VDWAALS = 52382.5043 EELEC = -485162.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 357189.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318018.1400 EKtot = 77913.3700 EPtot = -395931.5100 BOND = 1407.8917 ANGLE = 3720.2333 DIHED = 5381.8621 1-4 NB = 1796.7058 1-4 EEL = 24370.5420 VDWAALS = 52654.7290 EELEC = -485263.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 357190.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318018.4623 EKtot = 78022.8409 EPtot = -396041.3032 BOND = 1427.7827 ANGLE = 3700.9456 DIHED = 5390.7276 1-4 NB = 1763.8032 1-4 EEL = 24331.0826 VDWAALS = 52594.7922 EELEC = -485250.4370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 357191.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318019.0046 EKtot = 78029.3942 EPtot = -396048.3987 BOND = 1361.4921 ANGLE = 3707.0999 DIHED = 5388.3104 1-4 NB = 1832.6763 1-4 EEL = 24437.5827 VDWAALS = 52173.1400 EELEC = -484948.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 357192.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318017.3507 EKtot = 77779.3783 EPtot = -395796.7291 BOND = 1402.5332 ANGLE = 3762.9466 DIHED = 5365.6913 1-4 NB = 1807.3178 1-4 EEL = 24352.6362 VDWAALS = 52484.7506 EELEC = -484972.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 357193.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318018.8740 EKtot = 78513.8664 EPtot = -396532.7404 BOND = 1383.8324 ANGLE = 3622.8915 DIHED = 5383.6624 1-4 NB = 1793.1422 1-4 EEL = 24312.9049 VDWAALS = 52820.3102 EELEC = -485849.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 357194.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318020.7659 EKtot = 77998.8146 EPtot = -396019.5804 BOND = 1325.3794 ANGLE = 3660.6053 DIHED = 5411.6482 1-4 NB = 1803.9446 1-4 EEL = 24434.0668 VDWAALS = 52356.6945 EELEC = -485011.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 357195.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318017.7100 EKtot = 77962.8185 EPtot = -395980.5285 BOND = 1324.0422 ANGLE = 3716.0564 DIHED = 5371.6299 1-4 NB = 1802.8985 1-4 EEL = 24360.9946 VDWAALS = 52932.1603 EELEC = -485488.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 357196.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318018.8785 EKtot = 78007.2903 EPtot = -396026.1688 BOND = 1403.8136 ANGLE = 3752.2661 DIHED = 5333.3559 1-4 NB = 1797.2084 1-4 EEL = 24309.7961 VDWAALS = 52406.5528 EELEC = -485029.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 357197.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318018.4868 EKtot = 78051.3815 EPtot = -396069.8682 BOND = 1324.6391 ANGLE = 3714.5662 DIHED = 5354.1233 1-4 NB = 1814.6535 1-4 EEL = 24352.4777 VDWAALS = 51829.4443 EELEC = -484459.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 357198.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318020.2056 EKtot = 77983.5952 EPtot = -396003.8008 BOND = 1380.4730 ANGLE = 3696.4885 DIHED = 5373.3310 1-4 NB = 1784.4040 1-4 EEL = 24353.1720 VDWAALS = 52140.2613 EELEC = -484731.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 357199.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318021.4993 EKtot = 78129.4897 EPtot = -396150.9890 BOND = 1371.6454 ANGLE = 3669.7654 DIHED = 5360.3661 1-4 NB = 1803.9607 1-4 EEL = 24384.2308 VDWAALS = 52670.3991 EELEC = -485411.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 357200.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318019.3994 EKtot = 78069.8646 EPtot = -396089.2640 BOND = 1338.4610 ANGLE = 3779.0910 DIHED = 5426.8230 1-4 NB = 1794.8201 1-4 EEL = 24335.8624 VDWAALS = 52752.6100 EELEC = -485516.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 357201.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318019.2131 EKtot = 78251.5875 EPtot = -396270.8006 BOND = 1389.6012 ANGLE = 3715.6105 DIHED = 5373.0953 1-4 NB = 1780.9160 1-4 EEL = 24314.9586 VDWAALS = 52768.9481 EELEC = -485613.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 357202.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318018.5676 EKtot = 78177.8196 EPtot = -396196.3873 BOND = 1373.4340 ANGLE = 3628.2559 DIHED = 5390.0636 1-4 NB = 1769.6422 1-4 EEL = 24302.4428 VDWAALS = 51914.3659 EELEC = -484574.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 357203.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318016.9001 EKtot = 78079.1288 EPtot = -396096.0289 BOND = 1377.6809 ANGLE = 3654.8080 DIHED = 5326.1766 1-4 NB = 1792.3733 1-4 EEL = 24399.3940 VDWAALS = 51907.1892 EELEC = -484553.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 357204.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318017.8651 EKtot = 78211.8484 EPtot = -396229.7135 BOND = 1374.9956 ANGLE = 3598.2177 DIHED = 5365.3325 1-4 NB = 1806.4870 1-4 EEL = 24359.2120 VDWAALS = 52378.1535 EELEC = -485112.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 357205.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318019.1156 EKtot = 78113.5103 EPtot = -396132.6259 BOND = 1363.9119 ANGLE = 3630.8442 DIHED = 5390.6862 1-4 NB = 1820.0440 1-4 EEL = 24338.0591 VDWAALS = 52870.9625 EELEC = -485547.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 357206.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318019.3195 EKtot = 78120.1548 EPtot = -396139.4743 BOND = 1324.0992 ANGLE = 3645.1547 DIHED = 5365.7910 1-4 NB = 1786.2636 1-4 EEL = 24359.1199 VDWAALS = 51914.6864 EELEC = -484534.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 357207.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318019.4694 EKtot = 78044.7567 EPtot = -396064.2260 BOND = 1289.4434 ANGLE = 3669.6224 DIHED = 5379.4228 1-4 NB = 1833.1086 1-4 EEL = 24372.6110 VDWAALS = 52155.7720 EELEC = -484764.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 357208.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318018.1600 EKtot = 78166.7162 EPtot = -396184.8761 BOND = 1354.8767 ANGLE = 3679.9974 DIHED = 5360.6330 1-4 NB = 1804.2192 1-4 EEL = 24313.4616 VDWAALS = 52439.6721 EELEC = -485137.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 357209.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318020.0673 EKtot = 78300.4928 EPtot = -396320.5600 BOND = 1407.8350 ANGLE = 3616.9835 DIHED = 5345.3858 1-4 NB = 1762.2654 1-4 EEL = 24338.1756 VDWAALS = 52251.0607 EELEC = -485042.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 357210.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318019.2068 EKtot = 78296.6902 EPtot = -396315.8971 BOND = 1336.3422 ANGLE = 3657.4418 DIHED = 5360.7622 1-4 NB = 1765.6270 1-4 EEL = 24363.2321 VDWAALS = 52497.9716 EELEC = -485297.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 357211.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318018.5423 EKtot = 78254.5245 EPtot = -396273.0667 BOND = 1386.1675 ANGLE = 3588.0055 DIHED = 5348.6539 1-4 NB = 1810.2157 1-4 EEL = 24405.7763 VDWAALS = 52424.4319 EELEC = -485236.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 357212.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318018.5964 EKtot = 78045.7726 EPtot = -396064.3689 BOND = 1397.8228 ANGLE = 3638.3050 DIHED = 5387.3975 1-4 NB = 1780.1431 1-4 EEL = 24356.6733 VDWAALS = 51640.4918 EELEC = -484265.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 357213.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318017.8345 EKtot = 77855.6278 EPtot = -395873.4622 BOND = 1379.4027 ANGLE = 3676.3703 DIHED = 5346.3203 1-4 NB = 1813.6933 1-4 EEL = 24342.4361 VDWAALS = 52403.6246 EELEC = -484835.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 357214.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318018.4187 EKtot = 77678.6165 EPtot = -395697.0352 BOND = 1391.0057 ANGLE = 3653.8737 DIHED = 5415.8703 1-4 NB = 1828.7224 1-4 EEL = 24348.3650 VDWAALS = 52012.1836 EELEC = -484347.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 357215.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318017.1178 EKtot = 77936.3260 EPtot = -395953.4438 BOND = 1350.3231 ANGLE = 3693.3546 DIHED = 5343.9425 1-4 NB = 1825.1708 1-4 EEL = 24389.2503 VDWAALS = 52456.1902 EELEC = -485011.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 357216.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318019.7226 EKtot = 77936.4866 EPtot = -395956.2092 BOND = 1314.1961 ANGLE = 3692.3905 DIHED = 5411.5509 1-4 NB = 1815.1053 1-4 EEL = 24348.6711 VDWAALS = 52775.6807 EELEC = -485313.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 357217.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318020.5955 EKtot = 78486.6643 EPtot = -396507.2599 BOND = 1399.9002 ANGLE = 3596.8249 DIHED = 5397.4679 1-4 NB = 1794.4601 1-4 EEL = 24301.8157 VDWAALS = 52368.4932 EELEC = -485366.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 357218.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318018.6199 EKtot = 78070.5147 EPtot = -396089.1346 BOND = 1378.0777 ANGLE = 3619.0027 DIHED = 5417.9518 1-4 NB = 1808.4255 1-4 EEL = 24338.3785 VDWAALS = 51662.2782 EELEC = -484313.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 357219.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318019.6617 EKtot = 78055.4146 EPtot = -396075.0763 BOND = 1394.9270 ANGLE = 3641.0415 DIHED = 5372.9895 1-4 NB = 1764.6204 1-4 EEL = 24265.4076 VDWAALS = 52521.8768 EELEC = -485035.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 357220.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318020.2577 EKtot = 78300.0198 EPtot = -396320.2775 BOND = 1332.5473 ANGLE = 3652.0768 DIHED = 5400.3215 1-4 NB = 1794.7781 1-4 EEL = 24365.6731 VDWAALS = 52409.6353 EELEC = -485275.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 357221.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318017.5361 EKtot = 78011.3598 EPtot = -396028.8959 BOND = 1359.4034 ANGLE = 3695.7732 DIHED = 5359.8807 1-4 NB = 1786.2325 1-4 EEL = 24334.5145 VDWAALS = 52357.2712 EELEC = -484921.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 357222.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318017.8682 EKtot = 78027.5913 EPtot = -396045.4595 BOND = 1411.0436 ANGLE = 3736.7552 DIHED = 5434.8280 1-4 NB = 1750.5919 1-4 EEL = 24329.0053 VDWAALS = 52324.3041 EELEC = -485031.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 357223.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318018.4889 EKtot = 78404.7148 EPtot = -396423.2038 BOND = 1337.0064 ANGLE = 3700.3877 DIHED = 5423.1569 1-4 NB = 1812.6842 1-4 EEL = 24316.4408 VDWAALS = 52537.5062 EELEC = -485550.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 357224.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318018.8572 EKtot = 78125.0881 EPtot = -396143.9452 BOND = 1390.8561 ANGLE = 3700.4501 DIHED = 5366.8958 1-4 NB = 1795.7635 1-4 EEL = 24280.4234 VDWAALS = 52930.0540 EELEC = -485608.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 357225.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318017.0547 EKtot = 78319.1514 EPtot = -396336.2061 BOND = 1423.5632 ANGLE = 3683.8767 DIHED = 5380.1512 1-4 NB = 1783.8242 1-4 EEL = 24333.5667 VDWAALS = 52367.0691 EELEC = -485308.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 357226.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318019.2231 EKtot = 77812.6340 EPtot = -395831.8571 BOND = 1343.0171 ANGLE = 3691.5031 DIHED = 5429.5323 1-4 NB = 1818.7779 1-4 EEL = 24366.0104 VDWAALS = 52975.2712 EELEC = -485455.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 357227.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318020.2279 EKtot = 78266.8620 EPtot = -396287.0898 BOND = 1414.0311 ANGLE = 3638.8687 DIHED = 5397.7396 1-4 NB = 1790.3968 1-4 EEL = 24264.2547 VDWAALS = 52569.5062 EELEC = -485361.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 357228.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318018.6153 EKtot = 78309.1799 EPtot = -396327.7952 BOND = 1391.9121 ANGLE = 3680.1396 DIHED = 5381.2893 1-4 NB = 1797.2434 1-4 EEL = 24356.8782 VDWAALS = 52570.5209 EELEC = -485505.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 357229.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318018.7695 EKtot = 77970.3365 EPtot = -395989.1060 BOND = 1396.8217 ANGLE = 3617.1854 DIHED = 5400.4461 1-4 NB = 1799.8286 1-4 EEL = 24300.9505 VDWAALS = 52196.8311 EELEC = -484701.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 357230.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318019.2361 EKtot = 78151.1892 EPtot = -396170.4252 BOND = 1380.5326 ANGLE = 3713.4371 DIHED = 5400.7320 1-4 NB = 1815.2713 1-4 EEL = 24308.3121 VDWAALS = 52558.6917 EELEC = -485347.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 357231.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318017.3791 EKtot = 78111.4268 EPtot = -396128.8059 BOND = 1358.5443 ANGLE = 3769.9015 DIHED = 5386.7292 1-4 NB = 1822.7602 1-4 EEL = 24334.9212 VDWAALS = 52456.8819 EELEC = -485258.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 357232.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318018.7949 EKtot = 78555.7938 EPtot = -396574.5887 BOND = 1372.7483 ANGLE = 3737.1768 DIHED = 5383.8175 1-4 NB = 1771.7308 1-4 EEL = 24295.1161 VDWAALS = 52741.0569 EELEC = -485876.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 357233.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318018.9226 EKtot = 77977.6135 EPtot = -395996.5362 BOND = 1405.9114 ANGLE = 3763.5587 DIHED = 5366.7111 1-4 NB = 1779.7523 1-4 EEL = 24257.8555 VDWAALS = 52296.7533 EELEC = -484867.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 357234.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318017.5659 EKtot = 78071.4201 EPtot = -396088.9861 BOND = 1376.1799 ANGLE = 3656.0851 DIHED = 5355.3491 1-4 NB = 1820.8688 1-4 EEL = 24413.8763 VDWAALS = 52121.3754 EELEC = -484832.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 357235.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318018.8314 EKtot = 78088.4109 EPtot = -396107.2423 BOND = 1387.7860 ANGLE = 3633.0724 DIHED = 5355.1939 1-4 NB = 1795.0581 1-4 EEL = 24338.8135 VDWAALS = 52425.8228 EELEC = -485042.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 357236.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318018.9171 EKtot = 78248.8654 EPtot = -396267.7826 BOND = 1402.2868 ANGLE = 3681.7797 DIHED = 5420.5584 1-4 NB = 1793.5133 1-4 EEL = 24304.9615 VDWAALS = 52915.7125 EELEC = -485786.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 357237.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318017.5288 EKtot = 78223.1083 EPtot = -396240.6371 BOND = 1445.9789 ANGLE = 3629.4278 DIHED = 5356.5379 1-4 NB = 1788.0608 1-4 EEL = 24384.2936 VDWAALS = 52147.3037 EELEC = -484992.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 357238.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318019.1152 EKtot = 77948.1459 EPtot = -395967.2611 BOND = 1359.7977 ANGLE = 3671.5027 DIHED = 5398.8466 1-4 NB = 1792.6376 1-4 EEL = 24338.5198 VDWAALS = 52034.5678 EELEC = -484563.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 357239.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318017.1168 EKtot = 78088.0304 EPtot = -396105.1472 BOND = 1349.6664 ANGLE = 3713.7845 DIHED = 5347.1789 1-4 NB = 1795.8080 1-4 EEL = 24365.1287 VDWAALS = 52721.5580 EELEC = -485398.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 357240.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318018.0138 EKtot = 78052.0061 EPtot = -396070.0198 BOND = 1389.9818 ANGLE = 3671.5810 DIHED = 5360.8035 1-4 NB = 1804.3888 1-4 EEL = 24259.6030 VDWAALS = 52987.5285 EELEC = -485543.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 357241.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318018.3839 EKtot = 78108.6656 EPtot = -396127.0495 BOND = 1359.9588 ANGLE = 3769.2767 DIHED = 5392.4898 1-4 NB = 1788.9591 1-4 EEL = 24334.4519 VDWAALS = 52529.4415 EELEC = -485301.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 357242.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318019.1467 EKtot = 78429.6183 EPtot = -396448.7650 BOND = 1373.2092 ANGLE = 3639.7496 DIHED = 5378.3417 1-4 NB = 1795.5275 1-4 EEL = 24321.7057 VDWAALS = 52233.9149 EELEC = -485191.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 357243.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318019.1156 EKtot = 78054.7889 EPtot = -396073.9045 BOND = 1415.0594 ANGLE = 3692.1505 DIHED = 5418.2324 1-4 NB = 1822.8699 1-4 EEL = 24312.1959 VDWAALS = 52640.4067 EELEC = -485374.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 357244.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318020.9068 EKtot = 78253.1007 EPtot = -396274.0076 BOND = 1423.0714 ANGLE = 3619.8861 DIHED = 5398.5161 1-4 NB = 1814.9056 1-4 EEL = 24379.0043 VDWAALS = 52442.0606 EELEC = -485351.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 357245.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318018.9846 EKtot = 78152.0956 EPtot = -396171.0802 BOND = 1377.4797 ANGLE = 3795.2207 DIHED = 5398.8766 1-4 NB = 1802.5238 1-4 EEL = 24218.6818 VDWAALS = 52267.7842 EELEC = -485031.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 357246.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318020.0987 EKtot = 78250.8268 EPtot = -396270.9255 BOND = 1384.7395 ANGLE = 3660.1060 DIHED = 5367.2161 1-4 NB = 1784.0709 1-4 EEL = 24393.5338 VDWAALS = 52153.1361 EELEC = -485013.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 357247.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318018.1878 EKtot = 78365.7939 EPtot = -396383.9817 BOND = 1411.6085 ANGLE = 3700.1556 DIHED = 5404.6204 1-4 NB = 1782.4304 1-4 EEL = 24383.8428 VDWAALS = 53128.9801 EELEC = -486195.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 357248.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318019.9024 EKtot = 78034.5598 EPtot = -396054.4621 BOND = 1381.3303 ANGLE = 3761.5905 DIHED = 5365.3983 1-4 NB = 1799.6896 1-4 EEL = 24337.9524 VDWAALS = 52764.0520 EELEC = -485464.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 357249.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318019.7231 EKtot = 78172.4076 EPtot = -396192.1308 BOND = 1392.3711 ANGLE = 3664.9392 DIHED = 5445.2586 1-4 NB = 1802.2438 1-4 EEL = 24367.9554 VDWAALS = 52874.8844 EELEC = -485739.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 357250.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318018.9308 EKtot = 78114.6311 EPtot = -396133.5619 BOND = 1345.7317 ANGLE = 3698.4097 DIHED = 5382.8143 1-4 NB = 1816.7075 1-4 EEL = 24416.6820 VDWAALS = 52360.8632 EELEC = -485154.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 357251.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318018.6345 EKtot = 78195.6345 EPtot = -396214.2690 BOND = 1379.1348 ANGLE = 3706.6474 DIHED = 5387.3437 1-4 NB = 1792.4761 1-4 EEL = 24311.9089 VDWAALS = 52545.3784 EELEC = -485337.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 357252.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318017.2024 EKtot = 77943.6555 EPtot = -395960.8580 BOND = 1386.7453 ANGLE = 3740.4648 DIHED = 5425.7747 1-4 NB = 1806.2525 1-4 EEL = 24285.4997 VDWAALS = 52360.8509 EELEC = -484966.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 357253.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318018.9715 EKtot = 78056.1143 EPtot = -396075.0858 BOND = 1402.5093 ANGLE = 3682.7106 DIHED = 5380.9584 1-4 NB = 1798.9491 1-4 EEL = 24363.6109 VDWAALS = 52399.6781 EELEC = -485103.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 357254.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318019.4429 EKtot = 78054.7587 EPtot = -396074.2016 BOND = 1419.2392 ANGLE = 3723.9787 DIHED = 5422.5885 1-4 NB = 1771.6600 1-4 EEL = 24358.1587 VDWAALS = 52335.2741 EELEC = -485105.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 357255.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318019.3902 EKtot = 78260.8243 EPtot = -396280.2145 BOND = 1392.3046 ANGLE = 3737.5315 DIHED = 5404.2063 1-4 NB = 1790.2807 1-4 EEL = 24301.0528 VDWAALS = 52784.3099 EELEC = -485689.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 357256.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318018.1589 EKtot = 78003.1626 EPtot = -396021.3215 BOND = 1463.1177 ANGLE = 3646.4228 DIHED = 5377.6142 1-4 NB = 1789.7015 1-4 EEL = 24294.6337 VDWAALS = 52407.3812 EELEC = -485000.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 357257.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318018.9098 EKtot = 78197.6234 EPtot = -396216.5332 BOND = 1381.8408 ANGLE = 3681.6054 DIHED = 5416.9573 1-4 NB = 1799.2722 1-4 EEL = 24333.0082 VDWAALS = 52827.5824 EELEC = -485656.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 357258.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318019.4959 EKtot = 78005.3575 EPtot = -396024.8534 BOND = 1338.4885 ANGLE = 3649.9998 DIHED = 5343.3325 1-4 NB = 1809.3648 1-4 EEL = 24465.2392 VDWAALS = 52279.1200 EELEC = -484910.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 357259.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318019.0960 EKtot = 78153.8588 EPtot = -396172.9548 BOND = 1425.3827 ANGLE = 3732.4273 DIHED = 5341.5288 1-4 NB = 1780.4006 1-4 EEL = 24323.6316 VDWAALS = 52405.1918 EELEC = -485181.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 357260.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318017.6528 EKtot = 77875.5459 EPtot = -395893.1987 BOND = 1363.1783 ANGLE = 3653.1972 DIHED = 5377.2388 1-4 NB = 1806.5717 1-4 EEL = 24339.6471 VDWAALS = 52177.9935 EELEC = -484611.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 357261.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318019.4356 EKtot = 78156.0347 EPtot = -396175.4703 BOND = 1363.3621 ANGLE = 3680.6530 DIHED = 5345.2765 1-4 NB = 1800.4451 1-4 EEL = 24282.1965 VDWAALS = 52429.5987 EELEC = -485077.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 357262.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318019.9165 EKtot = 77988.8923 EPtot = -396008.8088 BOND = 1422.5610 ANGLE = 3564.8859 DIHED = 5344.2362 1-4 NB = 1798.0620 1-4 EEL = 24316.7566 VDWAALS = 52473.8672 EELEC = -484929.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 357263.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318020.1360 EKtot = 77887.4280 EPtot = -395907.5640 BOND = 1405.5583 ANGLE = 3679.6572 DIHED = 5381.9797 1-4 NB = 1784.6959 1-4 EEL = 24315.3299 VDWAALS = 51928.2889 EELEC = -484403.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 357264.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318020.3147 EKtot = 78103.5267 EPtot = -396123.8414 BOND = 1404.0504 ANGLE = 3627.9497 DIHED = 5364.9373 1-4 NB = 1775.8160 1-4 EEL = 24332.9634 VDWAALS = 52539.1126 EELEC = -485168.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 357265.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318019.2035 EKtot = 78041.7485 EPtot = -396060.9520 BOND = 1404.3498 ANGLE = 3725.7469 DIHED = 5359.8122 1-4 NB = 1800.1177 1-4 EEL = 24417.4114 VDWAALS = 52160.9932 EELEC = -484929.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 357266.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318021.0809 EKtot = 78480.9575 EPtot = -396502.0385 BOND = 1404.9074 ANGLE = 3634.2074 DIHED = 5413.1003 1-4 NB = 1794.7769 1-4 EEL = 24301.6870 VDWAALS = 52733.8601 EELEC = -485784.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 357267.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318020.0673 EKtot = 78327.8654 EPtot = -396347.9327 BOND = 1386.7399 ANGLE = 3671.8347 DIHED = 5372.8712 1-4 NB = 1789.0204 1-4 EEL = 24343.8599 VDWAALS = 52463.9748 EELEC = -485376.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 357268.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318018.8145 EKtot = 78106.6223 EPtot = -396125.4368 BOND = 1424.4265 ANGLE = 3728.7972 DIHED = 5415.4686 1-4 NB = 1772.9765 1-4 EEL = 24275.4588 VDWAALS = 52062.4412 EELEC = -484805.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 357269.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318020.4137 EKtot = 78034.5630 EPtot = -396054.9767 BOND = 1432.1797 ANGLE = 3662.8242 DIHED = 5402.2127 1-4 NB = 1791.8097 1-4 EEL = 24354.4191 VDWAALS = 52353.2559 EELEC = -485051.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 357270.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318018.8423 EKtot = 78245.6264 EPtot = -396264.4687 BOND = 1349.5588 ANGLE = 3722.5368 DIHED = 5385.5621 1-4 NB = 1799.8221 1-4 EEL = 24403.7278 VDWAALS = 52075.7952 EELEC = -485001.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 357271.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318017.9055 EKtot = 78033.6868 EPtot = -396051.5922 BOND = 1360.7465 ANGLE = 3755.3109 DIHED = 5407.0253 1-4 NB = 1816.6989 1-4 EEL = 24325.8628 VDWAALS = 52330.9566 EELEC = -485048.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 357272.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318020.3581 EKtot = 78365.5403 EPtot = -396385.8984 BOND = 1368.2547 ANGLE = 3794.9289 DIHED = 5394.0732 1-4 NB = 1799.3756 1-4 EEL = 24315.1310 VDWAALS = 52412.0745 EELEC = -485469.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 357273.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318020.4117 EKtot = 78283.2793 EPtot = -396303.6911 BOND = 1382.3506 ANGLE = 3686.4409 DIHED = 5428.0281 1-4 NB = 1790.1508 1-4 EEL = 24309.4478 VDWAALS = 52787.9784 EELEC = -485688.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 357274.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318019.7103 EKtot = 78190.0256 EPtot = -396209.7359 BOND = 1350.2107 ANGLE = 3703.7304 DIHED = 5341.8898 1-4 NB = 1818.8225 1-4 EEL = 24335.8837 VDWAALS = 52271.4124 EELEC = -485031.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 357275.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318018.1199 EKtot = 78098.4148 EPtot = -396116.5347 BOND = 1321.1057 ANGLE = 3735.5092 DIHED = 5381.0630 1-4 NB = 1815.4634 1-4 EEL = 24281.9059 VDWAALS = 52601.0628 EELEC = -485252.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 357276.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318020.5127 EKtot = 78352.3235 EPtot = -396372.8362 BOND = 1406.8183 ANGLE = 3647.6275 DIHED = 5374.4497 1-4 NB = 1761.6961 1-4 EEL = 24301.3548 VDWAALS = 52401.8937 EELEC = -485266.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 357277.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318018.3613 EKtot = 77750.9275 EPtot = -395769.2888 BOND = 1436.5474 ANGLE = 3711.4325 DIHED = 5397.5468 1-4 NB = 1769.5223 1-4 EEL = 24310.9436 VDWAALS = 51912.8407 EELEC = -484308.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 357278.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318019.7538 EKtot = 78306.5919 EPtot = -396326.3456 BOND = 1372.2885 ANGLE = 3698.9346 DIHED = 5374.6703 1-4 NB = 1815.2290 1-4 EEL = 24337.3384 VDWAALS = 52771.3899 EELEC = -485696.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 357279.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318018.8424 EKtot = 78062.2076 EPtot = -396081.0500 BOND = 1357.8588 ANGLE = 3671.1943 DIHED = 5390.7807 1-4 NB = 1808.3422 1-4 EEL = 24303.9943 VDWAALS = 52293.4838 EELEC = -484906.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 357280.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318021.0277 EKtot = 78261.3209 EPtot = -396282.3485 BOND = 1350.4492 ANGLE = 3673.6934 DIHED = 5353.7085 1-4 NB = 1793.4420 1-4 EEL = 24356.1236 VDWAALS = 52232.8743 EELEC = -485042.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 357281.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318019.2672 EKtot = 78102.6349 EPtot = -396121.9021 BOND = 1354.3519 ANGLE = 3710.4238 DIHED = 5342.0749 1-4 NB = 1815.4672 1-4 EEL = 24288.3682 VDWAALS = 52116.2494 EELEC = -484748.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 357282.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318020.2403 EKtot = 78140.2330 EPtot = -396160.4733 BOND = 1392.3766 ANGLE = 3617.1600 DIHED = 5396.3171 1-4 NB = 1781.0395 1-4 EEL = 24349.1652 VDWAALS = 52118.3909 EELEC = -484814.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 357283.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318021.1523 EKtot = 78273.4635 EPtot = -396294.6159 BOND = 1410.9248 ANGLE = 3666.6189 DIHED = 5398.7522 1-4 NB = 1777.3941 1-4 EEL = 24288.5414 VDWAALS = 51791.7073 EELEC = -484628.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 357284.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318020.0505 EKtot = 78308.1649 EPtot = -396328.2154 BOND = 1374.2310 ANGLE = 3651.7051 DIHED = 5366.4543 1-4 NB = 1806.2566 1-4 EEL = 24297.3745 VDWAALS = 52370.1537 EELEC = -485194.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 357285.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318020.9539 EKtot = 78224.3125 EPtot = -396245.2664 BOND = 1381.0174 ANGLE = 3638.2937 DIHED = 5421.7719 1-4 NB = 1797.7575 1-4 EEL = 24336.6916 VDWAALS = 52110.6099 EELEC = -484931.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 357286.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318018.5974 EKtot = 78132.6678 EPtot = -396151.2652 BOND = 1418.1123 ANGLE = 3670.0914 DIHED = 5348.4904 1-4 NB = 1802.7980 1-4 EEL = 24370.6038 VDWAALS = 52422.3981 EELEC = -485183.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 357287.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318017.2271 EKtot = 78393.9968 EPtot = -396411.2238 BOND = 1451.7643 ANGLE = 3699.0002 DIHED = 5341.9204 1-4 NB = 1755.7391 1-4 EEL = 24367.9522 VDWAALS = 51853.4502 EELEC = -484881.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 357288.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318017.8838 EKtot = 77950.4559 EPtot = -395968.3397 BOND = 1431.3962 ANGLE = 3697.4915 DIHED = 5380.8713 1-4 NB = 1775.4141 1-4 EEL = 24287.2653 VDWAALS = 52654.3965 EELEC = -485195.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 357289.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318017.8267 EKtot = 78072.6498 EPtot = -396090.4765 BOND = 1363.0323 ANGLE = 3657.8043 DIHED = 5393.8777 1-4 NB = 1791.8869 1-4 EEL = 24313.9668 VDWAALS = 52011.8289 EELEC = -484622.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 357290.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318018.4708 EKtot = 78086.4078 EPtot = -396104.8786 BOND = 1404.3867 ANGLE = 3746.2114 DIHED = 5380.5940 1-4 NB = 1780.7289 1-4 EEL = 24291.3029 VDWAALS = 52728.7233 EELEC = -485436.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 357291.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318018.7590 EKtot = 78232.1480 EPtot = -396250.9071 BOND = 1386.6270 ANGLE = 3669.5224 DIHED = 5349.7450 1-4 NB = 1787.0152 1-4 EEL = 24367.2167 VDWAALS = 52750.6225 EELEC = -485561.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 357292.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318020.0601 EKtot = 78216.8228 EPtot = -396236.8830 BOND = 1426.0564 ANGLE = 3611.0594 DIHED = 5416.9002 1-4 NB = 1771.4331 1-4 EEL = 24370.9804 VDWAALS = 51976.0997 EELEC = -484809.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 357293.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318021.5420 EKtot = 78466.3028 EPtot = -396487.8448 BOND = 1382.6326 ANGLE = 3588.8210 DIHED = 5382.4807 1-4 NB = 1810.0165 1-4 EEL = 24330.5655 VDWAALS = 52726.3028 EELEC = -485708.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 357294.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318018.9473 EKtot = 77979.8508 EPtot = -395998.7981 BOND = 1388.7635 ANGLE = 3660.6454 DIHED = 5387.5868 1-4 NB = 1810.6775 1-4 EEL = 24367.5541 VDWAALS = 52150.6350 EELEC = -484764.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 357295.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318019.3827 EKtot = 78009.6563 EPtot = -396029.0389 BOND = 1343.3232 ANGLE = 3716.6994 DIHED = 5374.2350 1-4 NB = 1801.3917 1-4 EEL = 24334.4927 VDWAALS = 52166.0005 EELEC = -484765.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 357296.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318018.6879 EKtot = 78070.1484 EPtot = -396088.8363 BOND = 1410.8705 ANGLE = 3664.8823 DIHED = 5409.7866 1-4 NB = 1769.7269 1-4 EEL = 24275.6358 VDWAALS = 52732.7245 EELEC = -485352.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 357297.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318021.2228 EKtot = 78320.0865 EPtot = -396341.3093 BOND = 1393.1538 ANGLE = 3597.7565 DIHED = 5378.1520 1-4 NB = 1822.5624 1-4 EEL = 24321.4776 VDWAALS = 52346.6599 EELEC = -485201.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 357298.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318019.1187 EKtot = 77978.0608 EPtot = -395997.1794 BOND = 1411.4883 ANGLE = 3672.9979 DIHED = 5416.4559 1-4 NB = 1765.6263 1-4 EEL = 24324.9187 VDWAALS = 52295.2467 EELEC = -484883.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 357299.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318020.0934 EKtot = 78539.5444 EPtot = -396559.6379 BOND = 1385.1185 ANGLE = 3682.4878 DIHED = 5409.7923 1-4 NB = 1785.7711 1-4 EEL = 24292.0885 VDWAALS = 52731.3078 EELEC = -485846.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 357300.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318017.5582 EKtot = 78269.0771 EPtot = -396286.6354 BOND = 1377.3864 ANGLE = 3710.1196 DIHED = 5345.2892 1-4 NB = 1792.6632 1-4 EEL = 24343.9622 VDWAALS = 52316.9928 EELEC = -485173.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 357301.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318019.8434 EKtot = 78067.5180 EPtot = -396087.3613 BOND = 1366.7857 ANGLE = 3666.2360 DIHED = 5401.6052 1-4 NB = 1813.7382 1-4 EEL = 24368.2269 VDWAALS = 52590.7385 EELEC = -485294.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 357302.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318019.3721 EKtot = 78300.8014 EPtot = -396320.1735 BOND = 1356.9555 ANGLE = 3694.3694 DIHED = 5392.3681 1-4 NB = 1806.3287 1-4 EEL = 24334.1220 VDWAALS = 52267.3152 EELEC = -485171.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 357303.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318019.7413 EKtot = 78082.9827 EPtot = -396102.7240 BOND = 1369.7613 ANGLE = 3709.7790 DIHED = 5389.1165 1-4 NB = 1801.3027 1-4 EEL = 24385.6814 VDWAALS = 52291.9116 EELEC = -485050.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 357304.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318017.9971 EKtot = 77997.0119 EPtot = -396015.0090 BOND = 1378.2407 ANGLE = 3771.3540 DIHED = 5393.8563 1-4 NB = 1799.2719 1-4 EEL = 24314.4616 VDWAALS = 52556.8236 EELEC = -485229.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 357305.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318018.6425 EKtot = 78141.8227 EPtot = -396160.4652 BOND = 1404.5550 ANGLE = 3703.3970 DIHED = 5404.8934 1-4 NB = 1765.2093 1-4 EEL = 24284.8839 VDWAALS = 52118.6404 EELEC = -484842.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 357306.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318018.6897 EKtot = 78133.9457 EPtot = -396152.6354 BOND = 1334.9355 ANGLE = 3688.3312 DIHED = 5379.6111 1-4 NB = 1817.4469 1-4 EEL = 24324.7050 VDWAALS = 52258.8115 EELEC = -484956.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 357307.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318018.1691 EKtot = 78069.7707 EPtot = -396087.9398 BOND = 1427.5876 ANGLE = 3673.1118 DIHED = 5361.1021 1-4 NB = 1803.7280 1-4 EEL = 24299.1772 VDWAALS = 52674.5695 EELEC = -485327.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 357308.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318019.6269 EKtot = 78229.6856 EPtot = -396249.3126 BOND = 1372.2676 ANGLE = 3594.7718 DIHED = 5407.7208 1-4 NB = 1818.0985 1-4 EEL = 24351.2665 VDWAALS = 52255.3907 EELEC = -485048.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 357309.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318017.4371 EKtot = 77853.6588 EPtot = -395871.0960 BOND = 1431.7912 ANGLE = 3638.9120 DIHED = 5388.2392 1-4 NB = 1806.5578 1-4 EEL = 24326.8431 VDWAALS = 52506.9681 EELEC = -484970.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 357310.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318018.7187 EKtot = 78417.0364 EPtot = -396435.7552 BOND = 1344.5041 ANGLE = 3728.8159 DIHED = 5411.9842 1-4 NB = 1790.2430 1-4 EEL = 24277.4404 VDWAALS = 52348.7423 EELEC = -485337.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 357311.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318019.3189 EKtot = 78471.4186 EPtot = -396490.7375 BOND = 1390.0466 ANGLE = 3741.5865 DIHED = 5383.3899 1-4 NB = 1788.7774 1-4 EEL = 24345.6471 VDWAALS = 52547.6614 EELEC = -485687.8465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 357312.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318018.1097 EKtot = 78338.9437 EPtot = -396357.0534 BOND = 1383.6526 ANGLE = 3665.3775 DIHED = 5398.6153 1-4 NB = 1809.5584 1-4 EEL = 24320.0360 VDWAALS = 52570.4592 EELEC = -485504.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 357313.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318018.5716 EKtot = 78013.9711 EPtot = -396032.5427 BOND = 1328.9877 ANGLE = 3688.4716 DIHED = 5389.4522 1-4 NB = 1789.9485 1-4 EEL = 24197.1990 VDWAALS = 52097.1582 EELEC = -484523.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 357314.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318020.0840 EKtot = 78482.0469 EPtot = -396502.1309 BOND = 1392.2066 ANGLE = 3662.6614 DIHED = 5427.1795 1-4 NB = 1772.2137 1-4 EEL = 24291.7338 VDWAALS = 52337.9289 EELEC = -485386.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 357315.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318018.5548 EKtot = 78019.6463 EPtot = -396038.2011 BOND = 1354.2351 ANGLE = 3762.7787 DIHED = 5398.2518 1-4 NB = 1804.3410 1-4 EEL = 24340.2907 VDWAALS = 52514.4479 EELEC = -485212.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 357316.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318020.1307 EKtot = 78248.2956 EPtot = -396268.4263 BOND = 1353.4547 ANGLE = 3686.0482 DIHED = 5397.3967 1-4 NB = 1795.6165 1-4 EEL = 24256.5290 VDWAALS = 52751.2691 EELEC = -485508.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 357317.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318020.1112 EKtot = 78221.2830 EPtot = -396241.3943 BOND = 1331.6539 ANGLE = 3662.4779 DIHED = 5406.3498 1-4 NB = 1829.9223 1-4 EEL = 24328.9042 VDWAALS = 52102.0746 EELEC = -484902.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 357318.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318017.2810 EKtot = 78226.3014 EPtot = -396243.5825 BOND = 1353.7106 ANGLE = 3632.2811 DIHED = 5410.4349 1-4 NB = 1793.1005 1-4 EEL = 24339.4090 VDWAALS = 52309.8464 EELEC = -485082.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 357319.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318019.3778 EKtot = 77913.0683 EPtot = -395932.4461 BOND = 1379.5709 ANGLE = 3713.8457 DIHED = 5398.2696 1-4 NB = 1804.6245 1-4 EEL = 24288.8692 VDWAALS = 51717.8683 EELEC = -484235.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 357320.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318019.3867 EKtot = 78262.6528 EPtot = -396282.0394 BOND = 1389.6368 ANGLE = 3661.5548 DIHED = 5396.8835 1-4 NB = 1807.8289 1-4 EEL = 24363.7503 VDWAALS = 52693.9357 EELEC = -485595.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 357321.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318018.9112 EKtot = 78104.9909 EPtot = -396123.9022 BOND = 1405.6628 ANGLE = 3591.1796 DIHED = 5388.0721 1-4 NB = 1827.6709 1-4 EEL = 24402.2065 VDWAALS = 52380.1728 EELEC = -485118.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 357322.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318018.2628 EKtot = 78120.6692 EPtot = -396138.9320 BOND = 1404.8875 ANGLE = 3653.8404 DIHED = 5408.6215 1-4 NB = 1811.5964 1-4 EEL = 24363.2537 VDWAALS = 52228.9484 EELEC = -485010.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 357323.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318018.2221 EKtot = 78292.7682 EPtot = -396310.9903 BOND = 1373.2033 ANGLE = 3676.5219 DIHED = 5445.3317 1-4 NB = 1816.7337 1-4 EEL = 24417.4444 VDWAALS = 52368.3643 EELEC = -485408.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 357324.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318017.6020 EKtot = 78189.6442 EPtot = -396207.2463 BOND = 1434.3314 ANGLE = 3712.1319 DIHED = 5404.3849 1-4 NB = 1789.3682 1-4 EEL = 24335.6922 VDWAALS = 51876.6197 EELEC = -484759.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 357325.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318019.4007 EKtot = 77822.8994 EPtot = -395842.3001 BOND = 1356.6161 ANGLE = 3659.9217 DIHED = 5372.8475 1-4 NB = 1828.1391 1-4 EEL = 24321.5211 VDWAALS = 52267.2146 EELEC = -484648.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 357326.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318018.6952 EKtot = 77925.2494 EPtot = -395943.9446 BOND = 1402.9104 ANGLE = 3706.8426 DIHED = 5403.2440 1-4 NB = 1783.8069 1-4 EEL = 24354.3308 VDWAALS = 51901.3416 EELEC = -484496.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 357327.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318018.1737 EKtot = 78002.2526 EPtot = -396020.4263 BOND = 1438.7220 ANGLE = 3687.1826 DIHED = 5392.4446 1-4 NB = 1785.7668 1-4 EEL = 24379.8322 VDWAALS = 52344.3377 EELEC = -485048.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 357328.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318019.5293 EKtot = 78178.6925 EPtot = -396198.2218 BOND = 1398.2860 ANGLE = 3705.6748 DIHED = 5428.2229 1-4 NB = 1738.1933 1-4 EEL = 24287.7547 VDWAALS = 52488.4016 EELEC = -485244.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 357329.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318019.7164 EKtot = 78539.9784 EPtot = -396559.6948 BOND = 1365.8799 ANGLE = 3621.5185 DIHED = 5418.6507 1-4 NB = 1801.0018 1-4 EEL = 24348.1000 VDWAALS = 52779.4207 EELEC = -485894.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 357330.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318017.8622 EKtot = 77851.7051 EPtot = -395869.5673 BOND = 1437.6920 ANGLE = 3761.3327 DIHED = 5397.2217 1-4 NB = 1801.6703 1-4 EEL = 24326.2105 VDWAALS = 52443.3560 EELEC = -485037.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8905E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 357331.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318019.6637 EKtot = 78046.5602 EPtot = -396066.2240 BOND = 1395.2392 ANGLE = 3715.7421 DIHED = 5369.7862 1-4 NB = 1790.1309 1-4 EEL = 24277.3535 VDWAALS = 52413.2211 EELEC = -485027.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 357332.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318018.5351 EKtot = 78285.8856 EPtot = -396304.4207 BOND = 1482.9588 ANGLE = 3696.5357 DIHED = 5389.5878 1-4 NB = 1797.3606 1-4 EEL = 24255.4678 VDWAALS = 52238.8715 EELEC = -485165.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 357333.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318019.4508 EKtot = 78048.1675 EPtot = -396067.6184 BOND = 1383.1261 ANGLE = 3829.1733 DIHED = 5427.2710 1-4 NB = 1772.8472 1-4 EEL = 24219.2524 VDWAALS = 52605.2205 EELEC = -485304.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 357334.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318021.0179 EKtot = 78416.0915 EPtot = -396437.1094 BOND = 1415.3227 ANGLE = 3697.0127 DIHED = 5428.3517 1-4 NB = 1810.7911 1-4 EEL = 24299.0336 VDWAALS = 52111.1982 EELEC = -485198.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 357335.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318019.3567 EKtot = 78077.5667 EPtot = -396096.9233 BOND = 1426.8347 ANGLE = 3727.0340 DIHED = 5411.7253 1-4 NB = 1790.7977 1-4 EEL = 24318.3374 VDWAALS = 52274.2937 EELEC = -485045.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 357336.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318017.1030 EKtot = 78134.9153 EPtot = -396152.0183 BOND = 1422.2905 ANGLE = 3805.6657 DIHED = 5427.0919 1-4 NB = 1757.9412 1-4 EEL = 24260.8830 VDWAALS = 52890.3100 EELEC = -485716.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 357337.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318018.4036 EKtot = 78155.1995 EPtot = -396173.6031 BOND = 1377.4244 ANGLE = 3681.0027 DIHED = 5398.0864 1-4 NB = 1789.6578 1-4 EEL = 24329.2428 VDWAALS = 52655.7500 EELEC = -485404.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 357338.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318018.4051 EKtot = 78011.0383 EPtot = -396029.4434 BOND = 1378.6508 ANGLE = 3703.4334 DIHED = 5405.6411 1-4 NB = 1804.0728 1-4 EEL = 24325.6238 VDWAALS = 52261.2439 EELEC = -484908.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 357339.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318019.6530 EKtot = 78016.8561 EPtot = -396036.5091 BOND = 1435.7700 ANGLE = 3625.6923 DIHED = 5443.3946 1-4 NB = 1820.2715 1-4 EEL = 24305.5777 VDWAALS = 52462.5729 EELEC = -485129.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 357340.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318019.9977 EKtot = 78030.4247 EPtot = -396050.4224 BOND = 1400.8315 ANGLE = 3678.0054 DIHED = 5385.5014 1-4 NB = 1801.0961 1-4 EEL = 24299.1481 VDWAALS = 52516.7701 EELEC = -485131.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 357341.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318020.1988 EKtot = 77968.6372 EPtot = -395988.8360 BOND = 1415.6073 ANGLE = 3661.5583 DIHED = 5445.0467 1-4 NB = 1781.2471 1-4 EEL = 24312.0226 VDWAALS = 52444.8875 EELEC = -485049.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 357342.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318018.6822 EKtot = 78029.1701 EPtot = -396047.8523 BOND = 1421.4391 ANGLE = 3617.0262 DIHED = 5382.0155 1-4 NB = 1850.4847 1-4 EEL = 24370.0845 VDWAALS = 52317.8432 EELEC = -485006.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 357343.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318019.2803 EKtot = 78430.5359 EPtot = -396449.8162 BOND = 1409.5420 ANGLE = 3613.2169 DIHED = 5400.5634 1-4 NB = 1800.6790 1-4 EEL = 24325.5106 VDWAALS = 52675.8241 EELEC = -485675.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 357344.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318018.6191 EKtot = 77995.2845 EPtot = -396013.9035 BOND = 1396.9259 ANGLE = 3694.8356 DIHED = 5431.9282 1-4 NB = 1791.8673 1-4 EEL = 24344.6216 VDWAALS = 52824.5927 EELEC = -485498.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 357345.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318020.6478 EKtot = 78219.7501 EPtot = -396240.3979 BOND = 1354.1317 ANGLE = 3747.3418 DIHED = 5376.3176 1-4 NB = 1782.2009 1-4 EEL = 24309.9289 VDWAALS = 52426.7773 EELEC = -485237.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 357346.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318019.5585 EKtot = 78284.7780 EPtot = -396304.3366 BOND = 1396.7317 ANGLE = 3731.3991 DIHED = 5425.6751 1-4 NB = 1806.1067 1-4 EEL = 24346.0474 VDWAALS = 52235.4982 EELEC = -485245.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 357347.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318019.0255 EKtot = 78112.2634 EPtot = -396131.2889 BOND = 1401.0599 ANGLE = 3686.3639 DIHED = 5401.3411 1-4 NB = 1803.8701 1-4 EEL = 24366.0130 VDWAALS = 52287.7237 EELEC = -485077.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 357348.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318020.6724 EKtot = 78091.9676 EPtot = -396112.6400 BOND = 1357.1604 ANGLE = 3726.5538 DIHED = 5394.0237 1-4 NB = 1795.6819 1-4 EEL = 24329.9232 VDWAALS = 52261.3676 EELEC = -484977.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 357349.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318017.8240 EKtot = 78096.7389 EPtot = -396114.5629 BOND = 1356.1180 ANGLE = 3731.6702 DIHED = 5414.6071 1-4 NB = 1790.7012 1-4 EEL = 24328.4038 VDWAALS = 52671.0710 EELEC = -485407.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 357350.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318017.9757 EKtot = 78354.6291 EPtot = -396372.6048 BOND = 1417.8259 ANGLE = 3704.5620 DIHED = 5406.9898 1-4 NB = 1784.4154 1-4 EEL = 24301.2323 VDWAALS = 52384.1757 EELEC = -485371.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 357351.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318019.5068 EKtot = 77659.6480 EPtot = -395679.1548 BOND = 1404.6847 ANGLE = 3695.5897 DIHED = 5390.2566 1-4 NB = 1799.5908 1-4 EEL = 24340.7970 VDWAALS = 52335.5593 EELEC = -484645.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 357352.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318018.9338 EKtot = 78318.8694 EPtot = -396337.8031 BOND = 1393.5490 ANGLE = 3645.0788 DIHED = 5386.1057 1-4 NB = 1790.0365 1-4 EEL = 24379.8547 VDWAALS = 52239.6395 EELEC = -485172.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 357353.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -318020.8083 EKtot = 78640.5135 EPtot = -396661.3217 BOND = 1339.6698 ANGLE = 3683.9225 DIHED = 5363.3836 1-4 NB = 1808.6737 1-4 EEL = 24276.1403 VDWAALS = 52955.9268 EELEC = -486089.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 357354.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318018.6802 EKtot = 77993.6952 EPtot = -396012.3754 BOND = 1389.2195 ANGLE = 3665.2511 DIHED = 5402.3127 1-4 NB = 1814.9232 1-4 EEL = 24363.2081 VDWAALS = 52735.5019 EELEC = -485382.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 357355.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318020.4010 EKtot = 78256.7947 EPtot = -396277.1957 BOND = 1400.2559 ANGLE = 3693.7094 DIHED = 5410.3893 1-4 NB = 1745.0356 1-4 EEL = 24249.3217 VDWAALS = 52034.3003 EELEC = -484810.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 357356.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318019.9121 EKtot = 78042.9858 EPtot = -396062.8980 BOND = 1442.3556 ANGLE = 3685.9560 DIHED = 5425.8924 1-4 NB = 1773.7112 1-4 EEL = 24298.7945 VDWAALS = 52625.0178 EELEC = -485314.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 357357.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318019.7210 EKtot = 78164.6542 EPtot = -396184.3752 BOND = 1405.4302 ANGLE = 3694.6268 DIHED = 5408.2339 1-4 NB = 1792.6057 1-4 EEL = 24301.0557 VDWAALS = 51993.9668 EELEC = -484780.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 357358.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318019.5583 EKtot = 77912.8484 EPtot = -395932.4066 BOND = 1407.0550 ANGLE = 3745.7449 DIHED = 5370.0589 1-4 NB = 1783.2083 1-4 EEL = 24375.0789 VDWAALS = 52278.4956 EELEC = -484892.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 357359.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318019.7759 EKtot = 78321.3377 EPtot = -396341.1136 BOND = 1443.1533 ANGLE = 3658.3276 DIHED = 5414.5799 1-4 NB = 1783.7682 1-4 EEL = 24306.9811 VDWAALS = 52026.2593 EELEC = -484974.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 357360.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318018.9574 EKtot = 78152.2437 EPtot = -396171.2011 BOND = 1468.5985 ANGLE = 3664.7103 DIHED = 5374.5094 1-4 NB = 1780.3617 1-4 EEL = 24320.8662 VDWAALS = 52517.6757 EELEC = -485297.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 357361.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318020.9204 EKtot = 78170.2417 EPtot = -396191.1620 BOND = 1372.7745 ANGLE = 3722.7414 DIHED = 5354.8407 1-4 NB = 1809.1073 1-4 EEL = 24282.3937 VDWAALS = 52980.5299 EELEC = -485713.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 357362.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318018.8554 EKtot = 78037.9156 EPtot = -396056.7710 BOND = 1414.5096 ANGLE = 3745.9193 DIHED = 5405.3439 1-4 NB = 1759.1391 1-4 EEL = 24252.6574 VDWAALS = 52431.3416 EELEC = -485065.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 357363.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318019.2297 EKtot = 77890.4533 EPtot = -395909.6830 BOND = 1418.7716 ANGLE = 3731.3902 DIHED = 5432.2718 1-4 NB = 1799.8815 1-4 EEL = 24294.9423 VDWAALS = 52233.0266 EELEC = -484819.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 357364.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318019.3385 EKtot = 78111.5052 EPtot = -396130.8437 BOND = 1412.9603 ANGLE = 3728.6569 DIHED = 5390.6472 1-4 NB = 1813.9477 1-4 EEL = 24324.9181 VDWAALS = 52617.9537 EELEC = -485419.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 357365.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318019.6280 EKtot = 77781.7448 EPtot = -395801.3728 BOND = 1365.3538 ANGLE = 3685.5036 DIHED = 5374.1953 1-4 NB = 1786.2523 1-4 EEL = 24394.0476 VDWAALS = 52782.3254 EELEC = -485189.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 357366.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318018.5689 EKtot = 78158.5370 EPtot = -396177.1059 BOND = 1416.9626 ANGLE = 3673.7306 DIHED = 5377.3255 1-4 NB = 1784.6951 1-4 EEL = 24323.3922 VDWAALS = 52446.7447 EELEC = -485199.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 357367.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318019.1164 EKtot = 78110.4558 EPtot = -396129.5721 BOND = 1395.1811 ANGLE = 3617.1342 DIHED = 5383.6896 1-4 NB = 1795.7573 1-4 EEL = 24297.7833 VDWAALS = 52523.3294 EELEC = -485142.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 357368.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318021.2418 EKtot = 78128.6892 EPtot = -396149.9309 BOND = 1302.3194 ANGLE = 3696.4107 DIHED = 5335.6264 1-4 NB = 1792.9386 1-4 EEL = 24349.1276 VDWAALS = 52228.4365 EELEC = -484854.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 357369.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318019.6946 EKtot = 78141.6255 EPtot = -396161.3201 BOND = 1422.7094 ANGLE = 3665.4133 DIHED = 5372.2325 1-4 NB = 1817.0296 1-4 EEL = 24340.9388 VDWAALS = 52497.7527 EELEC = -485277.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 357370.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318020.4311 EKtot = 77996.9922 EPtot = -396017.4233 BOND = 1370.3033 ANGLE = 3668.8133 DIHED = 5378.8243 1-4 NB = 1805.2950 1-4 EEL = 24367.6855 VDWAALS = 52616.2635 EELEC = -485224.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 357371.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318018.5433 EKtot = 77971.4958 EPtot = -395990.0391 BOND = 1405.7088 ANGLE = 3756.1887 DIHED = 5390.2026 1-4 NB = 1780.9259 1-4 EEL = 24233.1533 VDWAALS = 52632.2556 EELEC = -485188.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 357372.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318017.8743 EKtot = 78105.8751 EPtot = -396123.7494 BOND = 1428.8975 ANGLE = 3754.1754 DIHED = 5380.2695 1-4 NB = 1788.0161 1-4 EEL = 24294.7504 VDWAALS = 52437.1713 EELEC = -485207.0297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 357373.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318017.9151 EKtot = 77869.6539 EPtot = -395887.5690 BOND = 1359.1825 ANGLE = 3788.2148 DIHED = 5419.2200 1-4 NB = 1820.8589 1-4 EEL = 24335.4026 VDWAALS = 52490.3464 EELEC = -485100.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 357374.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318017.1824 EKtot = 77765.2466 EPtot = -395782.4290 BOND = 1430.7426 ANGLE = 3776.0805 DIHED = 5333.9873 1-4 NB = 1761.0100 1-4 EEL = 24304.8002 VDWAALS = 52176.2017 EELEC = -484565.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 357375.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318021.1570 EKtot = 78070.3250 EPtot = -396091.4820 BOND = 1372.4167 ANGLE = 3741.5310 DIHED = 5407.2846 1-4 NB = 1787.3448 1-4 EEL = 24331.8208 VDWAALS = 52525.3105 EELEC = -485257.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 357376.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318018.7103 EKtot = 78172.0940 EPtot = -396190.8044 BOND = 1393.4268 ANGLE = 3744.0172 DIHED = 5379.8764 1-4 NB = 1779.9913 1-4 EEL = 24254.3114 VDWAALS = 52786.4105 EELEC = -485528.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 357377.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318018.2410 EKtot = 78279.8395 EPtot = -396298.0805 BOND = 1432.9323 ANGLE = 3612.7118 DIHED = 5367.6984 1-4 NB = 1822.1969 1-4 EEL = 24328.0351 VDWAALS = 52554.1112 EELEC = -485415.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 357378.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318017.7601 EKtot = 78156.8589 EPtot = -396174.6190 BOND = 1390.3045 ANGLE = 3708.4335 DIHED = 5401.0364 1-4 NB = 1764.6759 1-4 EEL = 24278.5131 VDWAALS = 52699.3929 EELEC = -485416.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 357379.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318019.7242 EKtot = 78151.1957 EPtot = -396170.9199 BOND = 1381.4578 ANGLE = 3669.1811 DIHED = 5361.1528 1-4 NB = 1809.8290 1-4 EEL = 24287.6133 VDWAALS = 52190.8884 EELEC = -484871.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 357380.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318019.8123 EKtot = 78187.4509 EPtot = -396207.2632 BOND = 1347.1162 ANGLE = 3644.5907 DIHED = 5385.0667 1-4 NB = 1786.2176 1-4 EEL = 24363.7663 VDWAALS = 52806.8502 EELEC = -485540.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 357381.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318017.0944 EKtot = 77989.7306 EPtot = -396006.8250 BOND = 1397.2320 ANGLE = 3699.3190 DIHED = 5376.2674 1-4 NB = 1813.3257 1-4 EEL = 24336.3759 VDWAALS = 52535.0979 EELEC = -485164.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 357382.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318019.4351 EKtot = 78241.8929 EPtot = -396261.3279 BOND = 1370.3291 ANGLE = 3602.0985 DIHED = 5373.8840 1-4 NB = 1808.0713 1-4 EEL = 24323.9537 VDWAALS = 53100.1792 EELEC = -485839.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 357383.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318021.2434 EKtot = 78383.0990 EPtot = -396404.3424 BOND = 1380.3595 ANGLE = 3693.3226 DIHED = 5345.1646 1-4 NB = 1770.7252 1-4 EEL = 24268.9402 VDWAALS = 52488.1381 EELEC = -485350.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 357384.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318018.2820 EKtot = 78221.5333 EPtot = -396239.8153 BOND = 1382.5924 ANGLE = 3752.3124 DIHED = 5365.1379 1-4 NB = 1764.6321 1-4 EEL = 24295.7919 VDWAALS = 52583.0799 EELEC = -485383.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 357385.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318019.9667 EKtot = 77998.5166 EPtot = -396018.4833 BOND = 1410.4187 ANGLE = 3611.7921 DIHED = 5384.5031 1-4 NB = 1810.8800 1-4 EEL = 24340.1607 VDWAALS = 52430.4397 EELEC = -485006.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 357386.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318019.2714 EKtot = 77978.6720 EPtot = -395997.9434 BOND = 1392.2823 ANGLE = 3679.7234 DIHED = 5373.1775 1-4 NB = 1765.6538 1-4 EEL = 24284.5761 VDWAALS = 52654.7124 EELEC = -485148.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 357387.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318017.5184 EKtot = 77984.9218 EPtot = -396002.4401 BOND = 1410.1736 ANGLE = 3722.3043 DIHED = 5374.7899 1-4 NB = 1802.1077 1-4 EEL = 24348.2251 VDWAALS = 52003.3931 EELEC = -484663.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 357388.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318017.8665 EKtot = 77806.8696 EPtot = -395824.7361 BOND = 1391.6553 ANGLE = 3725.3637 DIHED = 5383.6294 1-4 NB = 1811.1605 1-4 EEL = 24378.5607 VDWAALS = 52177.9153 EELEC = -484693.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 357389.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318020.2782 EKtot = 78210.3508 EPtot = -396230.6289 BOND = 1440.1372 ANGLE = 3665.5329 DIHED = 5400.2288 1-4 NB = 1798.0044 1-4 EEL = 24296.9789 VDWAALS = 52230.6294 EELEC = -485062.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 357390.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318019.6677 EKtot = 78117.9560 EPtot = -396137.6237 BOND = 1378.2935 ANGLE = 3726.8414 DIHED = 5383.8182 1-4 NB = 1795.2319 1-4 EEL = 24341.5162 VDWAALS = 52365.2184 EELEC = -485128.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 357391.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318018.1207 EKtot = 77747.5456 EPtot = -395765.6663 BOND = 1344.4338 ANGLE = 3704.2392 DIHED = 5386.4625 1-4 NB = 1797.7996 1-4 EEL = 24323.0771 VDWAALS = 52319.3636 EELEC = -484641.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 357392.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318019.8238 EKtot = 77962.5206 EPtot = -395982.3444 BOND = 1403.2632 ANGLE = 3687.7934 DIHED = 5384.1049 1-4 NB = 1778.3587 1-4 EEL = 24230.1148 VDWAALS = 51853.7375 EELEC = -484319.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 357393.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318019.9846 EKtot = 78131.3033 EPtot = -396151.2879 BOND = 1394.0437 ANGLE = 3643.4503 DIHED = 5407.3142 1-4 NB = 1802.4418 1-4 EEL = 24344.3972 VDWAALS = 52458.3990 EELEC = -485201.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 357394.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318019.2016 EKtot = 78067.5740 EPtot = -396086.7756 BOND = 1429.2527 ANGLE = 3697.0731 DIHED = 5404.8982 1-4 NB = 1796.5290 1-4 EEL = 24240.7357 VDWAALS = 52382.2322 EELEC = -485037.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 357395.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318020.6006 EKtot = 78367.1771 EPtot = -396387.7777 BOND = 1400.7053 ANGLE = 3779.3047 DIHED = 5379.5488 1-4 NB = 1790.2264 1-4 EEL = 24292.6349 VDWAALS = 53129.5209 EELEC = -486159.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 357396.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318020.4894 EKtot = 78222.4562 EPtot = -396242.9456 BOND = 1345.0139 ANGLE = 3673.6374 DIHED = 5396.5669 1-4 NB = 1790.5772 1-4 EEL = 24317.2795 VDWAALS = 52050.2817 EELEC = -484816.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 357397.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318019.0203 EKtot = 78184.1782 EPtot = -396203.1984 BOND = 1385.0072 ANGLE = 3711.6133 DIHED = 5376.8031 1-4 NB = 1797.4185 1-4 EEL = 24380.3333 VDWAALS = 52194.0785 EELEC = -485048.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 357398.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318020.5438 EKtot = 78394.8768 EPtot = -396415.4206 BOND = 1433.2061 ANGLE = 3675.1522 DIHED = 5387.3174 1-4 NB = 1811.2416 1-4 EEL = 24320.1626 VDWAALS = 52337.0136 EELEC = -485379.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 357399.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318018.8833 EKtot = 78168.8125 EPtot = -396187.6958 BOND = 1407.0841 ANGLE = 3675.5115 DIHED = 5412.7628 1-4 NB = 1816.2553 1-4 EEL = 24314.6481 VDWAALS = 52380.4391 EELEC = -485194.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 357400.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318019.0757 EKtot = 78180.1355 EPtot = -396199.2112 BOND = 1447.3711 ANGLE = 3728.0495 DIHED = 5432.5188 1-4 NB = 1769.6907 1-4 EEL = 24258.3673 VDWAALS = 52423.3006 EELEC = -485258.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 357401.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318019.7305 EKtot = 78406.0515 EPtot = -396425.7820 BOND = 1407.9138 ANGLE = 3665.3644 DIHED = 5370.8860 1-4 NB = 1793.4009 1-4 EEL = 24348.2622 VDWAALS = 52423.5630 EELEC = -485435.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 357402.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318020.2168 EKtot = 78125.5501 EPtot = -396145.7669 BOND = 1341.5251 ANGLE = 3721.8453 DIHED = 5422.5857 1-4 NB = 1826.2807 1-4 EEL = 24355.6342 VDWAALS = 52249.4431 EELEC = -485063.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 357403.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318018.7580 EKtot = 78123.9965 EPtot = -396142.7545 BOND = 1402.9464 ANGLE = 3699.9069 DIHED = 5391.4738 1-4 NB = 1798.0630 1-4 EEL = 24361.8514 VDWAALS = 52358.2164 EELEC = -485155.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 357404.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318019.7231 EKtot = 78228.9750 EPtot = -396248.6981 BOND = 1352.0591 ANGLE = 3625.3555 DIHED = 5390.0286 1-4 NB = 1805.7856 1-4 EEL = 24374.6803 VDWAALS = 52298.2814 EELEC = -485094.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 357405.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318020.3362 EKtot = 78331.1423 EPtot = -396351.4785 BOND = 1404.8380 ANGLE = 3679.5272 DIHED = 5391.7985 1-4 NB = 1771.5474 1-4 EEL = 24314.4473 VDWAALS = 52042.8007 EELEC = -484956.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 357406.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318019.4632 EKtot = 78269.8230 EPtot = -396289.2862 BOND = 1329.1917 ANGLE = 3728.5003 DIHED = 5377.6496 1-4 NB = 1779.8612 1-4 EEL = 24315.1531 VDWAALS = 52951.6032 EELEC = -485771.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 357407.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318019.4087 EKtot = 78310.5185 EPtot = -396329.9272 BOND = 1376.8984 ANGLE = 3701.5531 DIHED = 5379.0931 1-4 NB = 1789.0359 1-4 EEL = 24351.1904 VDWAALS = 51742.3268 EELEC = -484670.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 357408.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318019.1319 EKtot = 78281.7473 EPtot = -396300.8792 BOND = 1403.2028 ANGLE = 3628.2218 DIHED = 5366.9715 1-4 NB = 1775.9421 1-4 EEL = 24311.7553 VDWAALS = 52577.5645 EELEC = -485364.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 357409.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318018.5844 EKtot = 78207.5838 EPtot = -396226.1682 BOND = 1426.3595 ANGLE = 3680.7627 DIHED = 5397.2809 1-4 NB = 1779.0729 1-4 EEL = 24239.6004 VDWAALS = 51892.4654 EELEC = -484641.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 357410.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318019.5729 EKtot = 77857.4159 EPtot = -395876.9889 BOND = 1403.3464 ANGLE = 3694.5466 DIHED = 5342.9279 1-4 NB = 1788.0535 1-4 EEL = 24327.4120 VDWAALS = 52410.8143 EELEC = -484844.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 357411.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318018.3600 EKtot = 78009.2865 EPtot = -396027.6466 BOND = 1374.3429 ANGLE = 3710.2494 DIHED = 5381.6002 1-4 NB = 1771.3688 1-4 EEL = 24315.7162 VDWAALS = 52000.8246 EELEC = -484581.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 357412.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318019.1677 EKtot = 77900.3738 EPtot = -395919.5415 BOND = 1409.8345 ANGLE = 3684.4494 DIHED = 5405.8824 1-4 NB = 1799.2618 1-4 EEL = 24307.0845 VDWAALS = 52410.1351 EELEC = -484936.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 357413.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318019.7227 EKtot = 77914.5868 EPtot = -395934.3095 BOND = 1461.4081 ANGLE = 3677.6564 DIHED = 5391.9354 1-4 NB = 1760.1191 1-4 EEL = 24282.0876 VDWAALS = 52374.7462 EELEC = -484882.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 357414.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318021.0112 EKtot = 78450.6566 EPtot = -396471.6678 BOND = 1381.1848 ANGLE = 3587.4360 DIHED = 5417.9525 1-4 NB = 1807.6963 1-4 EEL = 24283.0489 VDWAALS = 52017.9615 EELEC = -484966.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 357415.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318018.8244 EKtot = 78315.6102 EPtot = -396334.4346 BOND = 1391.9520 ANGLE = 3737.2564 DIHED = 5353.1803 1-4 NB = 1837.8273 1-4 EEL = 24350.0769 VDWAALS = 52299.8381 EELEC = -485304.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 357416.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318019.0869 EKtot = 78230.8500 EPtot = -396249.9369 BOND = 1410.0420 ANGLE = 3692.5088 DIHED = 5377.9749 1-4 NB = 1805.9164 1-4 EEL = 24332.4858 VDWAALS = 52315.9959 EELEC = -485184.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 357417.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318020.5385 EKtot = 78395.0536 EPtot = -396415.5921 BOND = 1429.5225 ANGLE = 3703.9415 DIHED = 5408.7188 1-4 NB = 1767.8016 1-4 EEL = 24269.5812 VDWAALS = 51987.5041 EELEC = -484982.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 357418.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318020.1008 EKtot = 77831.7987 EPtot = -395851.8995 BOND = 1426.5745 ANGLE = 3709.4872 DIHED = 5392.3373 1-4 NB = 1799.5521 1-4 EEL = 24267.6553 VDWAALS = 52360.9622 EELEC = -484808.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 357419.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318019.9900 EKtot = 78146.4919 EPtot = -396166.4819 BOND = 1384.9428 ANGLE = 3686.6025 DIHED = 5400.2087 1-4 NB = 1827.3205 1-4 EEL = 24356.2282 VDWAALS = 52202.3475 EELEC = -485024.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 357420.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318019.3939 EKtot = 77874.9813 EPtot = -395894.3753 BOND = 1433.1901 ANGLE = 3671.0147 DIHED = 5410.7676 1-4 NB = 1771.1225 1-4 EEL = 24336.3870 VDWAALS = 52584.7796 EELEC = -485101.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 357421.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318019.5474 EKtot = 78421.0139 EPtot = -396440.5614 BOND = 1409.6012 ANGLE = 3631.6286 DIHED = 5376.0303 1-4 NB = 1794.9419 1-4 EEL = 24359.0778 VDWAALS = 52479.6061 EELEC = -485491.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 357422.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318019.5784 EKtot = 78257.7019 EPtot = -396277.2803 BOND = 1375.9804 ANGLE = 3705.5944 DIHED = 5421.1222 1-4 NB = 1793.1416 1-4 EEL = 24351.7654 VDWAALS = 52067.1557 EELEC = -484992.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 357423.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318020.1259 EKtot = 78166.9537 EPtot = -396187.0796 BOND = 1433.0336 ANGLE = 3707.4442 DIHED = 5386.2499 1-4 NB = 1781.1228 1-4 EEL = 24283.0101 VDWAALS = 52283.1212 EELEC = -485061.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 357424.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318020.2109 EKtot = 78187.7807 EPtot = -396207.9916 BOND = 1373.4869 ANGLE = 3680.3308 DIHED = 5352.9584 1-4 NB = 1803.4557 1-4 EEL = 24273.4983 VDWAALS = 52481.6626 EELEC = -485173.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 357425.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318020.8015 EKtot = 77967.2113 EPtot = -395988.0128 BOND = 1329.1874 ANGLE = 3715.5452 DIHED = 5343.6434 1-4 NB = 1828.7759 1-4 EEL = 24281.1789 VDWAALS = 52643.1649 EELEC = -485129.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 357426.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318020.9362 EKtot = 78549.0199 EPtot = -396569.9561 BOND = 1394.4047 ANGLE = 3696.0621 DIHED = 5362.6035 1-4 NB = 1793.9578 1-4 EEL = 24325.2103 VDWAALS = 52359.3441 EELEC = -485501.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 357427.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318021.6959 EKtot = 78133.0288 EPtot = -396154.7248 BOND = 1424.8610 ANGLE = 3699.1882 DIHED = 5362.8808 1-4 NB = 1788.9545 1-4 EEL = 24368.0961 VDWAALS = 52389.7642 EELEC = -485188.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 357428.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318019.7901 EKtot = 77967.2213 EPtot = -395987.0113 BOND = 1456.4388 ANGLE = 3729.0035 DIHED = 5383.5918 1-4 NB = 1771.4454 1-4 EEL = 24289.5420 VDWAALS = 52266.2667 EELEC = -484883.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 357429.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318018.9037 EKtot = 77977.9420 EPtot = -395996.8457 BOND = 1368.9804 ANGLE = 3750.7869 DIHED = 5380.6123 1-4 NB = 1793.0442 1-4 EEL = 24334.1317 VDWAALS = 52051.7579 EELEC = -484676.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 357430.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318020.1973 EKtot = 78266.2422 EPtot = -396286.4395 BOND = 1403.0114 ANGLE = 3722.5667 DIHED = 5387.1060 1-4 NB = 1786.5455 1-4 EEL = 24315.5626 VDWAALS = 52852.0138 EELEC = -485753.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 357431.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318021.0288 EKtot = 78430.4727 EPtot = -396451.5015 BOND = 1440.8771 ANGLE = 3704.8139 DIHED = 5381.9863 1-4 NB = 1760.7294 1-4 EEL = 24254.3811 VDWAALS = 52513.6006 EELEC = -485507.8899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 357432.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318021.0461 EKtot = 78303.5103 EPtot = -396324.5564 BOND = 1423.8448 ANGLE = 3626.5892 DIHED = 5372.5025 1-4 NB = 1773.7658 1-4 EEL = 24324.9436 VDWAALS = 52464.4814 EELEC = -485310.6837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 357433.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318020.5319 EKtot = 78186.8780 EPtot = -396207.4098 BOND = 1325.7222 ANGLE = 3682.2025 DIHED = 5347.5107 1-4 NB = 1799.5132 1-4 EEL = 24323.1375 VDWAALS = 52563.0123 EELEC = -485248.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 357434.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318020.7008 EKtot = 78305.9498 EPtot = -396326.6506 BOND = 1389.5560 ANGLE = 3602.6917 DIHED = 5385.4992 1-4 NB = 1802.5979 1-4 EEL = 24327.3833 VDWAALS = 52981.1236 EELEC = -485815.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 357435.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318019.1177 EKtot = 77837.2160 EPtot = -395856.3337 BOND = 1421.8564 ANGLE = 3712.5999 DIHED = 5368.5227 1-4 NB = 1796.0331 1-4 EEL = 24325.0266 VDWAALS = 52466.8442 EELEC = -484947.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 357436.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318018.4549 EKtot = 78195.0078 EPtot = -396213.4627 BOND = 1394.5078 ANGLE = 3744.4905 DIHED = 5408.8505 1-4 NB = 1765.0279 1-4 EEL = 24184.9611 VDWAALS = 52560.6324 EELEC = -485271.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 357437.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318020.7201 EKtot = 78452.7516 EPtot = -396473.4718 BOND = 1413.4731 ANGLE = 3642.8220 DIHED = 5374.0749 1-4 NB = 1761.7054 1-4 EEL = 24377.3040 VDWAALS = 52246.5465 EELEC = -485289.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 357438.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318019.1892 EKtot = 77993.9873 EPtot = -396013.1765 BOND = 1395.3693 ANGLE = 3757.0830 DIHED = 5368.4994 1-4 NB = 1768.6905 1-4 EEL = 24282.7304 VDWAALS = 51975.5326 EELEC = -484561.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 357439.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318018.9943 EKtot = 78169.2185 EPtot = -396188.2128 BOND = 1369.8631 ANGLE = 3696.5412 DIHED = 5381.4271 1-4 NB = 1805.7247 1-4 EEL = 24324.2192 VDWAALS = 52289.5554 EELEC = -485055.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 357440.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318018.3292 EKtot = 77886.5442 EPtot = -395904.8734 BOND = 1368.7432 ANGLE = 3720.1754 DIHED = 5390.2487 1-4 NB = 1788.8268 1-4 EEL = 24364.2256 VDWAALS = 52350.9228 EELEC = -484888.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 357441.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318019.4283 EKtot = 77926.4506 EPtot = -395945.8789 BOND = 1383.5730 ANGLE = 3672.9198 DIHED = 5375.5419 1-4 NB = 1797.3730 1-4 EEL = 24288.5064 VDWAALS = 52386.0318 EELEC = -484849.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 357442.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -318020.3329 EKtot = 78597.4057 EPtot = -396617.7386 BOND = 1354.3712 ANGLE = 3690.8106 DIHED = 5373.9972 1-4 NB = 1826.2620 1-4 EEL = 24344.6033 VDWAALS = 52914.9831 EELEC = -486122.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 357443.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318018.3124 EKtot = 78095.3524 EPtot = -396113.6648 BOND = 1422.6091 ANGLE = 3687.8271 DIHED = 5405.8999 1-4 NB = 1793.9061 1-4 EEL = 24299.1748 VDWAALS = 52536.0728 EELEC = -485259.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 357444.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318018.1005 EKtot = 78114.3479 EPtot = -396132.4484 BOND = 1400.7506 ANGLE = 3722.5883 DIHED = 5392.2005 1-4 NB = 1793.0048 1-4 EEL = 24269.9077 VDWAALS = 52248.0168 EELEC = -484958.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 357445.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318019.5594 EKtot = 78281.6236 EPtot = -396301.1830 BOND = 1431.5911 ANGLE = 3600.9576 DIHED = 5367.2916 1-4 NB = 1777.0473 1-4 EEL = 24260.6351 VDWAALS = 52601.3998 EELEC = -485340.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 357446.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318020.7366 EKtot = 78285.6049 EPtot = -396306.3415 BOND = 1365.9322 ANGLE = 3744.3361 DIHED = 5361.6655 1-4 NB = 1826.4154 1-4 EEL = 24323.1671 VDWAALS = 52769.5120 EELEC = -485697.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 357447.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318020.4058 EKtot = 78068.4399 EPtot = -396088.8457 BOND = 1431.4356 ANGLE = 3662.0868 DIHED = 5416.3964 1-4 NB = 1800.7011 1-4 EEL = 24259.7327 VDWAALS = 52668.6764 EELEC = -485327.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 357448.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318021.2205 EKtot = 78194.6133 EPtot = -396215.8339 BOND = 1351.6871 ANGLE = 3630.5460 DIHED = 5368.4689 1-4 NB = 1814.2391 1-4 EEL = 24354.7000 VDWAALS = 52300.3481 EELEC = -485035.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 357449.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318019.5935 EKtot = 78127.3680 EPtot = -396146.9615 BOND = 1401.5893 ANGLE = 3635.1361 DIHED = 5411.6507 1-4 NB = 1770.5827 1-4 EEL = 24251.2473 VDWAALS = 52055.3788 EELEC = -484672.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 357450.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318020.0292 EKtot = 78478.8573 EPtot = -396498.8865 BOND = 1364.8595 ANGLE = 3631.8459 DIHED = 5354.5011 1-4 NB = 1803.4321 1-4 EEL = 24320.2322 VDWAALS = 52216.7251 EELEC = -485190.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 357451.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318020.6311 EKtot = 78322.2948 EPtot = -396342.9258 BOND = 1380.2297 ANGLE = 3647.3513 DIHED = 5362.8902 1-4 NB = 1805.8061 1-4 EEL = 24358.7352 VDWAALS = 52723.7041 EELEC = -485621.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 357452.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318018.5798 EKtot = 78204.1640 EPtot = -396222.7438 BOND = 1393.1914 ANGLE = 3706.0965 DIHED = 5384.7986 1-4 NB = 1783.2827 1-4 EEL = 24306.1346 VDWAALS = 52457.9869 EELEC = -485254.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 357453.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318018.5677 EKtot = 78193.0407 EPtot = -396211.6084 BOND = 1357.1341 ANGLE = 3701.8005 DIHED = 5391.9595 1-4 NB = 1769.5362 1-4 EEL = 24273.9147 VDWAALS = 52666.6724 EELEC = -485372.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 357454.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318019.2213 EKtot = 78157.2010 EPtot = -396176.4223 BOND = 1349.3269 ANGLE = 3687.6654 DIHED = 5382.0570 1-4 NB = 1801.5551 1-4 EEL = 24290.5960 VDWAALS = 52249.8826 EELEC = -484937.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 357455.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318018.4397 EKtot = 78032.9897 EPtot = -396051.4294 BOND = 1406.0263 ANGLE = 3631.4783 DIHED = 5394.3424 1-4 NB = 1775.1405 1-4 EEL = 24261.8558 VDWAALS = 52369.0857 EELEC = -484889.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 357456.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318019.7281 EKtot = 77924.7165 EPtot = -395944.4446 BOND = 1403.9141 ANGLE = 3605.1586 DIHED = 5404.4140 1-4 NB = 1818.2799 1-4 EEL = 24265.8958 VDWAALS = 51976.0857 EELEC = -484418.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 357457.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318021.2691 EKtot = 78462.7256 EPtot = -396483.9946 BOND = 1385.8247 ANGLE = 3627.7875 DIHED = 5362.7514 1-4 NB = 1786.2535 1-4 EEL = 24276.9739 VDWAALS = 52344.2849 EELEC = -485267.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 357458.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318019.8690 EKtot = 78187.2678 EPtot = -396207.1369 BOND = 1442.7023 ANGLE = 3668.6985 DIHED = 5383.7836 1-4 NB = 1777.4372 1-4 EEL = 24244.0038 VDWAALS = 52430.5951 EELEC = -485154.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 357459.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318018.6218 EKtot = 78046.9009 EPtot = -396065.5227 BOND = 1421.3603 ANGLE = 3659.3578 DIHED = 5380.9993 1-4 NB = 1795.2260 1-4 EEL = 24309.8375 VDWAALS = 52676.6494 EELEC = -485308.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 357460.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318018.9585 EKtot = 77808.0101 EPtot = -395826.9686 BOND = 1413.7146 ANGLE = 3678.8737 DIHED = 5390.3498 1-4 NB = 1793.0959 1-4 EEL = 24272.8870 VDWAALS = 52623.1201 EELEC = -484999.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 357461.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318019.1611 EKtot = 77936.0901 EPtot = -395955.2512 BOND = 1390.1796 ANGLE = 3631.8973 DIHED = 5393.8445 1-4 NB = 1810.4288 1-4 EEL = 24397.8180 VDWAALS = 52602.5675 EELEC = -485181.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 357462.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318020.8041 EKtot = 78439.6608 EPtot = -396460.4649 BOND = 1396.4763 ANGLE = 3703.0623 DIHED = 5372.1479 1-4 NB = 1766.4475 1-4 EEL = 24280.6013 VDWAALS = 52051.4315 EELEC = -485030.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 357463.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318019.9880 EKtot = 78307.3985 EPtot = -396327.3865 BOND = 1421.7744 ANGLE = 3679.5983 DIHED = 5382.8409 1-4 NB = 1796.4644 1-4 EEL = 24286.3487 VDWAALS = 52107.4703 EELEC = -485001.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 357464.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318018.6200 EKtot = 78043.3998 EPtot = -396062.0199 BOND = 1376.3385 ANGLE = 3722.8796 DIHED = 5384.9788 1-4 NB = 1803.0361 1-4 EEL = 24360.1555 VDWAALS = 52744.0816 EELEC = -485453.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 357465.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318019.6897 EKtot = 78194.2441 EPtot = -396213.9338 BOND = 1392.0518 ANGLE = 3655.4892 DIHED = 5419.6482 1-4 NB = 1785.4843 1-4 EEL = 24272.9703 VDWAALS = 52672.6496 EELEC = -485412.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 357466.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318019.7506 EKtot = 78396.8448 EPtot = -396416.5954 BOND = 1394.6968 ANGLE = 3703.4668 DIHED = 5406.8450 1-4 NB = 1823.0689 1-4 EEL = 24339.4266 VDWAALS = 52485.3118 EELEC = -485569.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6177E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 357467.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318017.9706 EKtot = 77989.1022 EPtot = -396007.0728 BOND = 1428.5801 ANGLE = 3675.3740 DIHED = 5389.4804 1-4 NB = 1816.4852 1-4 EEL = 24289.4144 VDWAALS = 52157.2823 EELEC = -484763.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 357468.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318019.7408 EKtot = 78114.2060 EPtot = -396133.9468 BOND = 1441.3313 ANGLE = 3691.4787 DIHED = 5394.1209 1-4 NB = 1770.4474 1-4 EEL = 24266.6912 VDWAALS = 52509.9027 EELEC = -485207.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 357469.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318018.5728 EKtot = 77962.9854 EPtot = -395981.5582 BOND = 1398.7316 ANGLE = 3666.1849 DIHED = 5382.2851 1-4 NB = 1807.6927 1-4 EEL = 24318.1679 VDWAALS = 52406.5817 EELEC = -484961.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8944E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 357470.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318019.0152 EKtot = 77968.9753 EPtot = -395987.9905 BOND = 1427.2144 ANGLE = 3726.8609 DIHED = 5412.8108 1-4 NB = 1803.2900 1-4 EEL = 24275.0339 VDWAALS = 52231.1593 EELEC = -484864.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 357471.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318017.8096 EKtot = 78210.9988 EPtot = -396228.8084 BOND = 1425.3932 ANGLE = 3735.8319 DIHED = 5368.6907 1-4 NB = 1786.6580 1-4 EEL = 24227.4527 VDWAALS = 52749.8511 EELEC = -485522.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 357472.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318019.0640 EKtot = 77883.8954 EPtot = -395902.9594 BOND = 1392.7389 ANGLE = 3750.7429 DIHED = 5391.6896 1-4 NB = 1792.6895 1-4 EEL = 24342.5588 VDWAALS = 53006.7446 EELEC = -485580.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 357473.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318019.9870 EKtot = 78073.7172 EPtot = -396093.7042 BOND = 1407.3596 ANGLE = 3699.9912 DIHED = 5395.8056 1-4 NB = 1813.4228 1-4 EEL = 24364.2545 VDWAALS = 52217.1325 EELEC = -484991.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 357474.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318019.0205 EKtot = 78040.7185 EPtot = -396059.7390 BOND = 1387.2552 ANGLE = 3768.9886 DIHED = 5397.3736 1-4 NB = 1814.1887 1-4 EEL = 24288.0017 VDWAALS = 52707.3022 EELEC = -485422.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 357475.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318021.2492 EKtot = 78105.5735 EPtot = -396126.8227 BOND = 1375.1953 ANGLE = 3701.1348 DIHED = 5381.9392 1-4 NB = 1791.0948 1-4 EEL = 24316.0231 VDWAALS = 52627.9908 EELEC = -485320.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 357476.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318020.9703 EKtot = 78391.8499 EPtot = -396412.8203 BOND = 1390.3373 ANGLE = 3727.3568 DIHED = 5377.7782 1-4 NB = 1805.5812 1-4 EEL = 24347.9728 VDWAALS = 53060.7045 EELEC = -486122.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 357477.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318019.0150 EKtot = 78097.0277 EPtot = -396116.0428 BOND = 1387.3604 ANGLE = 3729.3435 DIHED = 5374.1048 1-4 NB = 1779.4568 1-4 EEL = 24331.9496 VDWAALS = 52475.4234 EELEC = -485193.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 357478.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318019.6970 EKtot = 78093.6785 EPtot = -396113.3755 BOND = 1379.3701 ANGLE = 3771.4148 DIHED = 5370.3927 1-4 NB = 1775.2272 1-4 EEL = 24352.0514 VDWAALS = 52199.3516 EELEC = -484961.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 357479.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318019.9862 EKtot = 78418.2578 EPtot = -396438.2440 BOND = 1381.9622 ANGLE = 3769.2276 DIHED = 5436.2958 1-4 NB = 1779.8949 1-4 EEL = 24200.8601 VDWAALS = 52297.1433 EELEC = -485303.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 357480.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318020.6791 EKtot = 78105.8823 EPtot = -396126.5614 BOND = 1409.7841 ANGLE = 3746.2750 DIHED = 5411.1969 1-4 NB = 1810.0415 1-4 EEL = 24314.7688 VDWAALS = 52386.6633 EELEC = -485205.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 357481.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318021.1901 EKtot = 77906.2779 EPtot = -395927.4680 BOND = 1392.0905 ANGLE = 3666.0424 DIHED = 5364.0941 1-4 NB = 1824.6423 1-4 EEL = 24377.2815 VDWAALS = 52679.2565 EELEC = -485230.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5391E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 357482.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318020.2506 EKtot = 78329.1901 EPtot = -396349.4406 BOND = 1406.0850 ANGLE = 3732.7029 DIHED = 5386.6163 1-4 NB = 1798.3436 1-4 EEL = 24314.2331 VDWAALS = 52599.0257 EELEC = -485586.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 357483.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318020.4833 EKtot = 78215.4137 EPtot = -396235.8970 BOND = 1376.2247 ANGLE = 3714.9362 DIHED = 5372.3463 1-4 NB = 1787.5940 1-4 EEL = 24243.4462 VDWAALS = 52267.8047 EELEC = -484998.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 357484.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318020.0576 EKtot = 78372.5409 EPtot = -396392.5985 BOND = 1431.7878 ANGLE = 3662.4608 DIHED = 5370.6437 1-4 NB = 1821.2609 1-4 EEL = 24349.7485 VDWAALS = 52505.1337 EELEC = -485533.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 357485.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318019.1381 EKtot = 77998.9189 EPtot = -396018.0571 BOND = 1420.3399 ANGLE = 3725.9578 DIHED = 5410.0595 1-4 NB = 1779.0309 1-4 EEL = 24244.1955 VDWAALS = 52598.5654 EELEC = -485196.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 357486.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318019.7164 EKtot = 77969.6007 EPtot = -395989.3170 BOND = 1348.0460 ANGLE = 3736.4322 DIHED = 5408.0205 1-4 NB = 1823.7280 1-4 EEL = 24270.2691 VDWAALS = 52340.7828 EELEC = -484916.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 357487.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318020.1418 EKtot = 78425.1344 EPtot = -396445.2762 BOND = 1371.9063 ANGLE = 3776.4602 DIHED = 5395.3450 1-4 NB = 1786.2119 1-4 EEL = 24311.1597 VDWAALS = 52186.5116 EELEC = -485272.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 357488.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318020.0411 EKtot = 78252.4644 EPtot = -396272.5055 BOND = 1378.2702 ANGLE = 3814.8941 DIHED = 5379.6722 1-4 NB = 1796.5210 1-4 EEL = 24289.6012 VDWAALS = 51920.0824 EELEC = -484851.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 357489.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318020.8070 EKtot = 78283.6332 EPtot = -396304.4402 BOND = 1415.4886 ANGLE = 3690.5652 DIHED = 5366.7527 1-4 NB = 1771.0636 1-4 EEL = 24316.5762 VDWAALS = 52684.8514 EELEC = -485549.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 357490.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318018.9264 EKtot = 78064.2833 EPtot = -396083.2097 BOND = 1389.1800 ANGLE = 3790.4961 DIHED = 5384.5203 1-4 NB = 1778.2256 1-4 EEL = 24247.6241 VDWAALS = 52469.8740 EELEC = -485143.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 357491.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318019.8319 EKtot = 78041.0409 EPtot = -396060.8728 BOND = 1407.0723 ANGLE = 3674.7157 DIHED = 5381.0964 1-4 NB = 1792.1443 1-4 EEL = 24353.6690 VDWAALS = 52364.7875 EELEC = -485034.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 357492.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318020.1236 EKtot = 78029.2956 EPtot = -396049.4192 BOND = 1391.1704 ANGLE = 3758.2508 DIHED = 5354.6230 1-4 NB = 1783.8475 1-4 EEL = 24244.9798 VDWAALS = 52598.7826 EELEC = -485181.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 357493.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318019.5696 EKtot = 78302.0247 EPtot = -396321.5943 BOND = 1417.0418 ANGLE = 3746.9905 DIHED = 5365.3949 1-4 NB = 1761.7946 1-4 EEL = 24250.5278 VDWAALS = 52208.7330 EELEC = -485072.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 357494.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318020.0775 EKtot = 77950.5706 EPtot = -395970.6481 BOND = 1381.1429 ANGLE = 3798.8039 DIHED = 5389.4352 1-4 NB = 1764.2843 1-4 EEL = 24251.6899 VDWAALS = 52436.9586 EELEC = -484992.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 357495.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318020.2808 EKtot = 78012.3210 EPtot = -396032.6017 BOND = 1384.8199 ANGLE = 3707.1071 DIHED = 5357.1394 1-4 NB = 1809.9129 1-4 EEL = 24330.9927 VDWAALS = 52872.2171 EELEC = -485494.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 357496.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318019.5382 EKtot = 78314.5317 EPtot = -396334.0698 BOND = 1412.7362 ANGLE = 3674.7403 DIHED = 5425.7847 1-4 NB = 1755.2631 1-4 EEL = 24279.0810 VDWAALS = 52924.7398 EELEC = -485806.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 357497.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318018.9646 EKtot = 78148.4706 EPtot = -396167.4352 BOND = 1373.3407 ANGLE = 3764.3986 DIHED = 5363.4865 1-4 NB = 1788.4205 1-4 EEL = 24288.9961 VDWAALS = 52154.0721 EELEC = -484900.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 357498.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318019.8711 EKtot = 78127.9782 EPtot = -396147.8494 BOND = 1360.9205 ANGLE = 3711.0270 DIHED = 5361.6950 1-4 NB = 1795.9875 1-4 EEL = 24320.1773 VDWAALS = 52397.2172 EELEC = -485094.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 357499.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318020.1347 EKtot = 78114.3885 EPtot = -396134.5232 BOND = 1410.9825 ANGLE = 3725.3245 DIHED = 5382.2744 1-4 NB = 1801.8618 1-4 EEL = 24234.2355 VDWAALS = 52655.2252 EELEC = -485344.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 357500.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318021.7674 EKtot = 78193.3287 EPtot = -396215.0961 BOND = 1408.2737 ANGLE = 3704.2516 DIHED = 5384.2239 1-4 NB = 1796.0690 1-4 EEL = 24375.6811 VDWAALS = 52434.0013 EELEC = -485317.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 357501.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318017.3411 EKtot = 77812.0874 EPtot = -395829.4286 BOND = 1415.1009 ANGLE = 3651.0903 DIHED = 5388.3120 1-4 NB = 1792.4416 1-4 EEL = 24331.9961 VDWAALS = 52685.8397 EELEC = -485094.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 357502.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318017.8418 EKtot = 78029.0306 EPtot = -396046.8723 BOND = 1444.2527 ANGLE = 3689.1283 DIHED = 5398.9073 1-4 NB = 1765.6955 1-4 EEL = 24298.5284 VDWAALS = 52275.8311 EELEC = -484919.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 357503.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318019.2849 EKtot = 78095.3707 EPtot = -396114.6556 BOND = 1343.3464 ANGLE = 3701.8302 DIHED = 5410.5653 1-4 NB = 1786.9012 1-4 EEL = 24287.6739 VDWAALS = 52490.5859 EELEC = -485135.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 357504.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318019.3502 EKtot = 78112.4553 EPtot = -396131.8055 BOND = 1366.4546 ANGLE = 3659.9808 DIHED = 5375.0816 1-4 NB = 1794.5639 1-4 EEL = 24345.7717 VDWAALS = 52889.4060 EELEC = -485563.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 357505.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318018.1340 EKtot = 78110.4774 EPtot = -396128.6114 BOND = 1394.0193 ANGLE = 3711.5028 DIHED = 5349.8234 1-4 NB = 1790.8502 1-4 EEL = 24323.9824 VDWAALS = 52477.2712 EELEC = -485176.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 357506.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318018.4548 EKtot = 78159.5418 EPtot = -396177.9967 BOND = 1362.0816 ANGLE = 3716.8625 DIHED = 5368.6504 1-4 NB = 1803.9052 1-4 EEL = 24325.3163 VDWAALS = 52482.7739 EELEC = -485237.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 357507.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318018.4807 EKtot = 77842.9571 EPtot = -395861.4379 BOND = 1351.7871 ANGLE = 3643.4349 DIHED = 5390.8736 1-4 NB = 1764.7219 1-4 EEL = 24314.7702 VDWAALS = 52483.3981 EELEC = -484810.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 357508.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318018.7692 EKtot = 77950.9556 EPtot = -395969.7248 BOND = 1353.2363 ANGLE = 3695.9766 DIHED = 5383.2931 1-4 NB = 1777.5107 1-4 EEL = 24270.4893 VDWAALS = 52508.9125 EELEC = -484959.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 357509.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318020.2675 EKtot = 78058.5252 EPtot = -396078.7927 BOND = 1351.1233 ANGLE = 3697.6496 DIHED = 5404.7880 1-4 NB = 1770.3322 1-4 EEL = 24267.1932 VDWAALS = 52066.1149 EELEC = -484635.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 357510.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318019.4142 EKtot = 77981.6231 EPtot = -396001.0373 BOND = 1406.2063 ANGLE = 3632.5602 DIHED = 5411.0814 1-4 NB = 1791.2256 1-4 EEL = 24287.7690 VDWAALS = 51890.5168 EELEC = -484420.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 357511.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318019.2163 EKtot = 78067.6658 EPtot = -396086.8821 BOND = 1392.3616 ANGLE = 3663.7512 DIHED = 5425.0158 1-4 NB = 1790.7063 1-4 EEL = 24310.2697 VDWAALS = 52314.8980 EELEC = -484983.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 357512.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318018.7854 EKtot = 77974.8523 EPtot = -395993.6377 BOND = 1393.2297 ANGLE = 3655.2520 DIHED = 5385.9802 1-4 NB = 1804.8743 1-4 EEL = 24333.9300 VDWAALS = 52755.2208 EELEC = -485322.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 357513.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318019.3141 EKtot = 78485.9568 EPtot = -396505.2709 BOND = 1379.2527 ANGLE = 3685.1966 DIHED = 5374.4598 1-4 NB = 1786.6876 1-4 EEL = 24408.7266 VDWAALS = 52275.3017 EELEC = -485414.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 357514.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318018.2094 EKtot = 77903.7576 EPtot = -395921.9670 BOND = 1428.4902 ANGLE = 3696.0187 DIHED = 5418.9117 1-4 NB = 1770.3244 1-4 EEL = 24214.4428 VDWAALS = 52258.7889 EELEC = -484708.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 357515.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318018.2384 EKtot = 78337.2121 EPtot = -396355.4505 BOND = 1351.2520 ANGLE = 3699.4114 DIHED = 5392.8516 1-4 NB = 1799.5767 1-4 EEL = 24304.8372 VDWAALS = 52878.6353 EELEC = -485782.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 357516.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318019.2104 EKtot = 78400.0986 EPtot = -396419.3090 BOND = 1395.5246 ANGLE = 3680.9789 DIHED = 5415.8859 1-4 NB = 1802.2464 1-4 EEL = 24243.0642 VDWAALS = 52345.8169 EELEC = -485302.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 357517.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318018.5427 EKtot = 78262.8572 EPtot = -396281.3999 BOND = 1430.5244 ANGLE = 3616.2215 DIHED = 5386.4384 1-4 NB = 1787.8068 1-4 EEL = 24293.9267 VDWAALS = 52794.8677 EELEC = -485591.1855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 357518.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318018.5244 EKtot = 77924.7927 EPtot = -395943.3171 BOND = 1404.8771 ANGLE = 3744.0194 DIHED = 5396.1382 1-4 NB = 1807.4942 1-4 EEL = 24326.2561 VDWAALS = 52564.1470 EELEC = -485186.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 357519.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318019.0585 EKtot = 78174.8460 EPtot = -396193.9046 BOND = 1387.9476 ANGLE = 3695.9149 DIHED = 5409.7630 1-4 NB = 1795.4082 1-4 EEL = 24314.5321 VDWAALS = 52178.5176 EELEC = -484975.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 357520.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318018.2069 EKtot = 78157.0491 EPtot = -396175.2561 BOND = 1376.5528 ANGLE = 3654.3694 DIHED = 5396.5755 1-4 NB = 1782.6464 1-4 EEL = 24317.1508 VDWAALS = 52317.1821 EELEC = -485019.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 357521.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318017.7181 EKtot = 77960.8468 EPtot = -395978.5649 BOND = 1383.0055 ANGLE = 3669.8268 DIHED = 5378.2221 1-4 NB = 1804.9980 1-4 EEL = 24353.0314 VDWAALS = 52256.9812 EELEC = -484824.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 357522.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318019.6982 EKtot = 78071.1211 EPtot = -396090.8193 BOND = 1404.9819 ANGLE = 3691.2384 DIHED = 5389.9681 1-4 NB = 1781.5022 1-4 EEL = 24269.1634 VDWAALS = 52530.0312 EELEC = -485157.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 357523.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318018.9429 EKtot = 77904.6355 EPtot = -395923.5784 BOND = 1380.9038 ANGLE = 3670.2340 DIHED = 5414.5905 1-4 NB = 1803.7602 1-4 EEL = 24279.6531 VDWAALS = 52659.9161 EELEC = -485132.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 357524.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318020.1453 EKtot = 78276.9496 EPtot = -396297.0949 BOND = 1373.7969 ANGLE = 3700.7153 DIHED = 5366.9278 1-4 NB = 1811.5101 1-4 EEL = 24333.4608 VDWAALS = 52139.2658 EELEC = -485022.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 357525.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318018.1966 EKtot = 78002.0968 EPtot = -396020.2934 BOND = 1382.2379 ANGLE = 3762.9666 DIHED = 5426.0600 1-4 NB = 1785.7120 1-4 EEL = 24323.0647 VDWAALS = 52954.2155 EELEC = -485654.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 357526.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318020.8245 EKtot = 78371.1619 EPtot = -396391.9864 BOND = 1412.2475 ANGLE = 3715.4255 DIHED = 5394.3060 1-4 NB = 1776.0227 1-4 EEL = 24301.1369 VDWAALS = 52510.5740 EELEC = -485501.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 357527.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318019.5820 EKtot = 78078.9303 EPtot = -396098.5123 BOND = 1375.6254 ANGLE = 3642.0662 DIHED = 5420.7217 1-4 NB = 1823.7943 1-4 EEL = 24356.6723 VDWAALS = 51973.0630 EELEC = -484690.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 357528.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318021.5473 EKtot = 78139.4496 EPtot = -396160.9969 BOND = 1369.4003 ANGLE = 3638.4859 DIHED = 5407.2460 1-4 NB = 1813.9040 1-4 EEL = 24310.4183 VDWAALS = 52265.2569 EELEC = -484965.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 357529.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318019.7448 EKtot = 78252.8188 EPtot = -396272.5636 BOND = 1390.6005 ANGLE = 3675.8772 DIHED = 5389.3609 1-4 NB = 1785.4631 1-4 EEL = 24292.8017 VDWAALS = 52606.4316 EELEC = -485413.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 357530.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318018.7853 EKtot = 78091.5034 EPtot = -396110.2887 BOND = 1421.1796 ANGLE = 3689.1858 DIHED = 5396.5399 1-4 NB = 1785.3792 1-4 EEL = 24314.1006 VDWAALS = 52781.4818 EELEC = -485498.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 357531.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318018.6955 EKtot = 77979.7408 EPtot = -395998.4363 BOND = 1380.3856 ANGLE = 3720.2780 DIHED = 5376.8636 1-4 NB = 1799.9349 1-4 EEL = 24268.0829 VDWAALS = 52383.2690 EELEC = -484927.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 357532.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318020.2160 EKtot = 78316.7605 EPtot = -396336.9765 BOND = 1369.1894 ANGLE = 3656.3249 DIHED = 5377.7874 1-4 NB = 1831.3920 1-4 EEL = 24285.5509 VDWAALS = 52477.7515 EELEC = -485334.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 357533.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318020.8781 EKtot = 78107.2044 EPtot = -396128.0825 BOND = 1351.0426 ANGLE = 3683.8877 DIHED = 5388.2136 1-4 NB = 1803.7084 1-4 EEL = 24341.8029 VDWAALS = 52635.7801 EELEC = -485332.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 357534.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318021.5408 EKtot = 78488.5916 EPtot = -396510.1323 BOND = 1325.5849 ANGLE = 3644.0803 DIHED = 5368.8502 1-4 NB = 1830.1865 1-4 EEL = 24332.5823 VDWAALS = 52320.5878 EELEC = -485332.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 357535.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318020.0632 EKtot = 78031.0874 EPtot = -396051.1506 BOND = 1414.9169 ANGLE = 3675.8592 DIHED = 5355.0086 1-4 NB = 1798.5383 1-4 EEL = 24248.8774 VDWAALS = 51956.5134 EELEC = -484500.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 357536.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318019.8094 EKtot = 78271.3094 EPtot = -396291.1188 BOND = 1414.5737 ANGLE = 3656.2039 DIHED = 5364.6664 1-4 NB = 1783.9885 1-4 EEL = 24314.9997 VDWAALS = 52480.1619 EELEC = -485305.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 357537.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318019.1191 EKtot = 78091.1870 EPtot = -396110.3061 BOND = 1443.3483 ANGLE = 3653.0097 DIHED = 5370.9164 1-4 NB = 1826.6499 1-4 EEL = 24333.1162 VDWAALS = 52006.2229 EELEC = -484743.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 357538.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318019.5171 EKtot = 78133.4561 EPtot = -396152.9732 BOND = 1458.7090 ANGLE = 3703.5249 DIHED = 5346.5309 1-4 NB = 1805.3506 1-4 EEL = 24299.8960 VDWAALS = 52618.6024 EELEC = -485385.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 357539.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318021.0404 EKtot = 78129.8621 EPtot = -396150.9026 BOND = 1371.7820 ANGLE = 3673.1249 DIHED = 5334.5038 1-4 NB = 1780.9705 1-4 EEL = 24381.5949 VDWAALS = 52185.0622 EELEC = -484877.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 357540.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318020.5072 EKtot = 78225.2598 EPtot = -396245.7670 BOND = 1373.2866 ANGLE = 3681.6587 DIHED = 5421.2313 1-4 NB = 1765.5170 1-4 EEL = 24334.7466 VDWAALS = 52740.7977 EELEC = -485563.0048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 357541.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318017.8852 EKtot = 77963.2428 EPtot = -395981.1280 BOND = 1383.8841 ANGLE = 3759.7107 DIHED = 5373.6707 1-4 NB = 1804.6862 1-4 EEL = 24356.9242 VDWAALS = 53230.6111 EELEC = -485890.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 357542.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318020.0185 EKtot = 78272.8242 EPtot = -396292.8428 BOND = 1399.4450 ANGLE = 3586.5448 DIHED = 5384.2450 1-4 NB = 1809.5144 1-4 EEL = 24322.5621 VDWAALS = 52658.9329 EELEC = -485454.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 357543.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318020.2549 EKtot = 78333.8154 EPtot = -396354.0703 BOND = 1367.2527 ANGLE = 3777.6890 DIHED = 5362.7536 1-4 NB = 1805.3764 1-4 EEL = 24304.7749 VDWAALS = 52623.3934 EELEC = -485595.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 357544.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318019.6208 EKtot = 77706.3718 EPtot = -395725.9926 BOND = 1373.5845 ANGLE = 3669.6707 DIHED = 5386.5150 1-4 NB = 1807.5077 1-4 EEL = 24337.9303 VDWAALS = 52452.3771 EELEC = -484753.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 357545.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318019.2630 EKtot = 78245.5453 EPtot = -396264.8084 BOND = 1416.7938 ANGLE = 3710.3889 DIHED = 5344.8764 1-4 NB = 1783.6856 1-4 EEL = 24296.3057 VDWAALS = 52038.5054 EELEC = -484855.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 357546.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318019.7268 EKtot = 78346.7373 EPtot = -396366.4641 BOND = 1373.6572 ANGLE = 3719.7600 DIHED = 5397.3404 1-4 NB = 1805.4270 1-4 EEL = 24364.6344 VDWAALS = 52472.7573 EELEC = -485500.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 357547.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318021.1937 EKtot = 78007.0879 EPtot = -396028.2817 BOND = 1351.4594 ANGLE = 3698.2743 DIHED = 5397.5364 1-4 NB = 1812.8385 1-4 EEL = 24309.5130 VDWAALS = 51934.5921 EELEC = -484532.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 357548.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318020.8751 EKtot = 78197.6794 EPtot = -396218.5545 BOND = 1398.6927 ANGLE = 3736.8654 DIHED = 5415.5553 1-4 NB = 1840.1756 1-4 EEL = 24363.5368 VDWAALS = 52401.8719 EELEC = -485375.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 357549.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318019.1942 EKtot = 78053.1207 EPtot = -396072.3150 BOND = 1409.2423 ANGLE = 3795.9038 DIHED = 5369.2333 1-4 NB = 1760.5512 1-4 EEL = 24260.7383 VDWAALS = 53021.9980 EELEC = -485689.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 357550.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318020.4120 EKtot = 78034.5627 EPtot = -396054.9747 BOND = 1390.0336 ANGLE = 3671.6499 DIHED = 5423.0598 1-4 NB = 1775.1204 1-4 EEL = 24297.7528 VDWAALS = 52589.2516 EELEC = -485201.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 357551.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318019.2621 EKtot = 77969.4261 EPtot = -395988.6882 BOND = 1401.1974 ANGLE = 3738.2711 DIHED = 5387.6205 1-4 NB = 1788.4708 1-4 EEL = 24291.5706 VDWAALS = 52127.2891 EELEC = -484723.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 357552.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318020.4015 EKtot = 78098.3532 EPtot = -396118.7547 BOND = 1378.3233 ANGLE = 3741.7562 DIHED = 5385.4637 1-4 NB = 1787.8825 1-4 EEL = 24269.6902 VDWAALS = 52813.8494 EELEC = -485495.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 357553.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318018.7814 EKtot = 78197.6755 EPtot = -396216.4569 BOND = 1393.8663 ANGLE = 3748.1881 DIHED = 5395.0451 1-4 NB = 1759.9986 1-4 EEL = 24297.3286 VDWAALS = 52629.7452 EELEC = -485440.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 357554.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318019.1671 EKtot = 78229.0368 EPtot = -396248.2039 BOND = 1380.7690 ANGLE = 3689.0148 DIHED = 5388.5717 1-4 NB = 1812.5803 1-4 EEL = 24329.2036 VDWAALS = 52847.0922 EELEC = -485695.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 357555.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318020.0056 EKtot = 78023.4717 EPtot = -396043.4773 BOND = 1363.8021 ANGLE = 3744.3637 DIHED = 5348.3205 1-4 NB = 1790.4969 1-4 EEL = 24312.7940 VDWAALS = 52408.9862 EELEC = -485012.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 357556.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318020.3638 EKtot = 78274.6999 EPtot = -396295.0637 BOND = 1410.2315 ANGLE = 3700.3857 DIHED = 5425.1831 1-4 NB = 1776.5965 1-4 EEL = 24339.7439 VDWAALS = 52639.5475 EELEC = -485586.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 357557.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318018.8373 EKtot = 78074.8413 EPtot = -396093.6786 BOND = 1415.1298 ANGLE = 3734.4761 DIHED = 5368.7628 1-4 NB = 1780.3438 1-4 EEL = 24326.7219 VDWAALS = 52500.9635 EELEC = -485220.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 357558.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318020.1291 EKtot = 78386.7527 EPtot = -396406.8818 BOND = 1375.8271 ANGLE = 3705.7199 DIHED = 5399.8007 1-4 NB = 1797.6602 1-4 EEL = 24350.9870 VDWAALS = 52388.3331 EELEC = -485425.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 357559.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318020.4701 EKtot = 77964.6620 EPtot = -395985.1321 BOND = 1408.3803 ANGLE = 3676.1052 DIHED = 5372.9622 1-4 NB = 1772.5350 1-4 EEL = 24363.8398 VDWAALS = 52611.9047 EELEC = -485190.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 357560.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318021.0445 EKtot = 78213.4557 EPtot = -396234.5003 BOND = 1425.2326 ANGLE = 3698.3303 DIHED = 5398.4470 1-4 NB = 1764.5925 1-4 EEL = 24287.9887 VDWAALS = 52174.7092 EELEC = -484983.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 357561.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318019.8402 EKtot = 78361.9482 EPtot = -396381.7884 BOND = 1373.8578 ANGLE = 3803.5933 DIHED = 5378.0547 1-4 NB = 1799.9353 1-4 EEL = 24291.2647 VDWAALS = 52294.5531 EELEC = -485323.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 357562.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318019.3428 EKtot = 78157.7769 EPtot = -396177.1197 BOND = 1430.7499 ANGLE = 3757.5090 DIHED = 5378.2190 1-4 NB = 1774.8530 1-4 EEL = 24317.1189 VDWAALS = 52262.0701 EELEC = -485097.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 357563.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318019.7033 EKtot = 77989.9516 EPtot = -396009.6549 BOND = 1408.9646 ANGLE = 3724.3452 DIHED = 5364.6811 1-4 NB = 1791.0702 1-4 EEL = 24342.9105 VDWAALS = 52398.5774 EELEC = -485040.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 357564.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318019.3022 EKtot = 77856.9687 EPtot = -395876.2709 BOND = 1411.0440 ANGLE = 3749.4858 DIHED = 5384.2894 1-4 NB = 1803.0263 1-4 EEL = 24336.5466 VDWAALS = 51805.3523 EELEC = -484366.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 357565.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318019.8974 EKtot = 78229.5861 EPtot = -396249.4835 BOND = 1397.1665 ANGLE = 3779.9990 DIHED = 5382.8697 1-4 NB = 1783.9997 1-4 EEL = 24343.4610 VDWAALS = 52756.7705 EELEC = -485693.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 357566.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318021.5667 EKtot = 78397.6550 EPtot = -396419.2217 BOND = 1406.1626 ANGLE = 3753.7569 DIHED = 5377.7195 1-4 NB = 1796.5235 1-4 EEL = 24314.0248 VDWAALS = 52382.6669 EELEC = -485450.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 357567.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318021.3150 EKtot = 78121.7017 EPtot = -396143.0167 BOND = 1434.5712 ANGLE = 3801.4898 DIHED = 5394.0208 1-4 NB = 1803.8532 1-4 EEL = 24262.1145 VDWAALS = 52700.4661 EELEC = -485539.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 357568.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318019.6835 EKtot = 78154.5783 EPtot = -396174.2618 BOND = 1376.9238 ANGLE = 3704.0314 DIHED = 5394.1726 1-4 NB = 1814.9395 1-4 EEL = 24369.1085 VDWAALS = 52287.7815 EELEC = -485121.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 357569.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318020.2224 EKtot = 78459.4969 EPtot = -396479.7193 BOND = 1417.3528 ANGLE = 3798.6554 DIHED = 5415.0751 1-4 NB = 1816.3019 1-4 EEL = 24400.2489 VDWAALS = 52377.5337 EELEC = -485704.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 357570.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318020.2137 EKtot = 77839.6193 EPtot = -395859.8331 BOND = 1369.5881 ANGLE = 3692.8022 DIHED = 5395.4509 1-4 NB = 1842.9809 1-4 EEL = 24317.7984 VDWAALS = 51651.4216 EELEC = -484129.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 357571.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318020.3921 EKtot = 78158.6836 EPtot = -396179.0757 BOND = 1394.1529 ANGLE = 3668.0012 DIHED = 5410.6968 1-4 NB = 1796.2462 1-4 EEL = 24270.5295 VDWAALS = 51817.3138 EELEC = -484536.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 357572.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318018.0754 EKtot = 78229.2672 EPtot = -396247.3426 BOND = 1385.2443 ANGLE = 3722.2393 DIHED = 5385.3643 1-4 NB = 1806.3314 1-4 EEL = 24317.8020 VDWAALS = 52479.4856 EELEC = -485343.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 357573.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318020.9947 EKtot = 78463.8999 EPtot = -396484.8946 BOND = 1399.5245 ANGLE = 3701.2993 DIHED = 5374.2615 1-4 NB = 1774.1456 1-4 EEL = 24363.4539 VDWAALS = 52412.3723 EELEC = -485509.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 357574.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318021.6002 EKtot = 78106.5632 EPtot = -396128.1633 BOND = 1366.2842 ANGLE = 3691.4744 DIHED = 5402.0201 1-4 NB = 1821.8512 1-4 EEL = 24379.5456 VDWAALS = 52465.3144 EELEC = -485254.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 357575.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318019.4417 EKtot = 78193.9948 EPtot = -396213.4365 BOND = 1391.5511 ANGLE = 3769.3121 DIHED = 5367.5980 1-4 NB = 1785.4773 1-4 EEL = 24352.2164 VDWAALS = 52473.2979 EELEC = -485352.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 357576.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318019.3441 EKtot = 78134.3333 EPtot = -396153.6773 BOND = 1399.8498 ANGLE = 3713.0386 DIHED = 5403.3739 1-4 NB = 1788.0091 1-4 EEL = 24289.1069 VDWAALS = 52361.0668 EELEC = -485108.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 357577.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318020.3089 EKtot = 78203.9964 EPtot = -396224.3053 BOND = 1343.8037 ANGLE = 3673.7053 DIHED = 5376.5735 1-4 NB = 1785.1944 1-4 EEL = 24324.4219 VDWAALS = 52516.4414 EELEC = -485244.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 357578.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318019.5518 EKtot = 78051.9141 EPtot = -396071.4658 BOND = 1398.6740 ANGLE = 3758.0087 DIHED = 5384.6727 1-4 NB = 1819.1380 1-4 EEL = 24338.8663 VDWAALS = 52362.5106 EELEC = -485133.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 357579.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318019.9472 EKtot = 78361.8101 EPtot = -396381.7573 BOND = 1371.7046 ANGLE = 3685.4182 DIHED = 5361.6125 1-4 NB = 1807.2696 1-4 EEL = 24418.2277 VDWAALS = 52928.7980 EELEC = -485954.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 357580.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318018.9063 EKtot = 78006.7699 EPtot = -396025.6762 BOND = 1315.5759 ANGLE = 3748.0532 DIHED = 5359.8304 1-4 NB = 1832.5039 1-4 EEL = 24345.0929 VDWAALS = 52125.9751 EELEC = -484752.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 357581.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318019.9027 EKtot = 78533.6812 EPtot = -396553.5839 BOND = 1412.1173 ANGLE = 3728.2251 DIHED = 5379.8159 1-4 NB = 1764.8758 1-4 EEL = 24283.2141 VDWAALS = 53154.8867 EELEC = -486276.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 357582.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318020.1900 EKtot = 78302.4802 EPtot = -396322.6703 BOND = 1387.6953 ANGLE = 3718.8095 DIHED = 5346.6059 1-4 NB = 1792.5931 1-4 EEL = 24287.4242 VDWAALS = 52589.2856 EELEC = -485445.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 357583.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318018.0120 EKtot = 78188.5110 EPtot = -396206.5229 BOND = 1345.6680 ANGLE = 3705.6641 DIHED = 5380.6895 1-4 NB = 1800.3254 1-4 EEL = 24332.2088 VDWAALS = 51893.1053 EELEC = -484664.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 357584.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318019.6272 EKtot = 78430.9620 EPtot = -396450.5893 BOND = 1421.2757 ANGLE = 3673.5459 DIHED = 5457.5076 1-4 NB = 1805.5545 1-4 EEL = 24322.2409 VDWAALS = 52238.8160 EELEC = -485369.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 357585.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318019.5492 EKtot = 78098.5801 EPtot = -396118.1294 BOND = 1410.2173 ANGLE = 3688.3661 DIHED = 5363.7944 1-4 NB = 1795.6784 1-4 EEL = 24286.6694 VDWAALS = 52699.8447 EELEC = -485362.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 357586.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318018.6884 EKtot = 77855.8814 EPtot = -395874.5698 BOND = 1435.4586 ANGLE = 3744.6324 DIHED = 5394.4163 1-4 NB = 1772.3300 1-4 EEL = 24280.8749 VDWAALS = 52774.4804 EELEC = -485276.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 357587.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318020.2276 EKtot = 78007.1821 EPtot = -396027.4097 BOND = 1373.7282 ANGLE = 3730.3908 DIHED = 5376.7211 1-4 NB = 1807.5175 1-4 EEL = 24311.0622 VDWAALS = 52738.8809 EELEC = -485365.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 357588.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318017.5661 EKtot = 78076.1558 EPtot = -396093.7219 BOND = 1456.1203 ANGLE = 3709.9585 DIHED = 5361.7005 1-4 NB = 1789.0068 1-4 EEL = 24255.5490 VDWAALS = 53015.0668 EELEC = -485681.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 357589.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318018.8246 EKtot = 78038.1307 EPtot = -396056.9553 BOND = 1340.3757 ANGLE = 3700.7869 DIHED = 5375.1689 1-4 NB = 1811.9124 1-4 EEL = 24372.4200 VDWAALS = 52556.2948 EELEC = -485213.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 357590.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318019.7885 EKtot = 78208.3563 EPtot = -396228.1448 BOND = 1325.6048 ANGLE = 3753.7834 DIHED = 5363.4961 1-4 NB = 1790.9370 1-4 EEL = 24355.6884 VDWAALS = 52464.9524 EELEC = -485282.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 357591.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318018.5280 EKtot = 78131.2706 EPtot = -396149.7986 BOND = 1381.0971 ANGLE = 3787.1254 DIHED = 5447.7950 1-4 NB = 1767.4678 1-4 EEL = 24239.9415 VDWAALS = 52216.7811 EELEC = -484990.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 357592.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318017.7620 EKtot = 78126.3234 EPtot = -396144.0853 BOND = 1383.5073 ANGLE = 3787.6502 DIHED = 5358.3715 1-4 NB = 1805.0373 1-4 EEL = 24260.6105 VDWAALS = 52759.9531 EELEC = -485499.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 357593.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318019.4926 EKtot = 78109.3050 EPtot = -396128.7976 BOND = 1325.0604 ANGLE = 3754.8783 DIHED = 5374.0605 1-4 NB = 1800.3032 1-4 EEL = 24299.6484 VDWAALS = 52121.3378 EELEC = -484804.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 357594.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318017.9834 EKtot = 78130.8121 EPtot = -396148.7955 BOND = 1380.8489 ANGLE = 3757.6522 DIHED = 5391.8076 1-4 NB = 1783.1131 1-4 EEL = 24284.0192 VDWAALS = 52437.2302 EELEC = -485183.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 357595.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318021.2109 EKtot = 78415.2676 EPtot = -396436.4784 BOND = 1390.9159 ANGLE = 3593.8710 DIHED = 5363.8121 1-4 NB = 1814.3867 1-4 EEL = 24389.9132 VDWAALS = 52356.2502 EELEC = -485345.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 357596.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318021.6902 EKtot = 77880.4840 EPtot = -395902.1742 BOND = 1326.0671 ANGLE = 3698.1293 DIHED = 5407.5393 1-4 NB = 1792.2450 1-4 EEL = 24375.0539 VDWAALS = 52229.4843 EELEC = -484730.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6768E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 357597.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318019.9823 EKtot = 78176.4554 EPtot = -396196.4377 BOND = 1383.2949 ANGLE = 3674.1899 DIHED = 5396.4194 1-4 NB = 1803.9663 1-4 EEL = 24303.9227 VDWAALS = 52986.6632 EELEC = -485744.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 357598.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318020.6876 EKtot = 78088.0772 EPtot = -396108.7648 BOND = 1381.6966 ANGLE = 3643.7450 DIHED = 5377.1830 1-4 NB = 1845.9490 1-4 EEL = 24338.8394 VDWAALS = 52201.5454 EELEC = -484897.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 357599.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318020.0434 EKtot = 78166.3046 EPtot = -396186.3480 BOND = 1395.7996 ANGLE = 3608.6635 DIHED = 5389.4847 1-4 NB = 1797.6016 1-4 EEL = 24316.2486 VDWAALS = 52799.2412 EELEC = -485493.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 357600.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318019.4094 EKtot = 78151.8256 EPtot = -396171.2350 BOND = 1416.2944 ANGLE = 3618.0222 DIHED = 5325.1448 1-4 NB = 1795.5178 1-4 EEL = 24370.2614 VDWAALS = 53053.4741 EELEC = -485749.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 357601.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318019.6861 EKtot = 78172.0336 EPtot = -396191.7197 BOND = 1415.3648 ANGLE = 3570.7931 DIHED = 5408.3089 1-4 NB = 1785.3576 1-4 EEL = 24329.5919 VDWAALS = 51299.0005 EELEC = -484000.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 357602.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318018.9040 EKtot = 78155.7423 EPtot = -396174.6462 BOND = 1412.8441 ANGLE = 3655.4239 DIHED = 5399.3868 1-4 NB = 1806.3157 1-4 EEL = 24221.8914 VDWAALS = 52290.5625 EELEC = -484961.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 357603.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318018.8289 EKtot = 78149.0955 EPtot = -396167.9244 BOND = 1400.9268 ANGLE = 3742.2014 DIHED = 5367.4986 1-4 NB = 1764.8869 1-4 EEL = 24225.4737 VDWAALS = 52491.8283 EELEC = -485160.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 357604.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318020.2129 EKtot = 78258.9349 EPtot = -396279.1478 BOND = 1381.1327 ANGLE = 3710.8945 DIHED = 5391.0974 1-4 NB = 1800.3611 1-4 EEL = 24279.8944 VDWAALS = 52266.4097 EELEC = -485108.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 357605.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318019.8327 EKtot = 77917.2599 EPtot = -395937.0926 BOND = 1352.6442 ANGLE = 3704.2619 DIHED = 5387.2779 1-4 NB = 1809.1701 1-4 EEL = 24355.7154 VDWAALS = 52957.3176 EELEC = -485503.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6559E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 357606.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318019.1781 EKtot = 78274.9606 EPtot = -396294.1387 BOND = 1351.6964 ANGLE = 3703.4044 DIHED = 5427.5088 1-4 NB = 1791.0016 1-4 EEL = 24336.1131 VDWAALS = 51987.2806 EELEC = -484891.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 357607.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318018.4143 EKtot = 78463.6206 EPtot = -396482.0349 BOND = 1423.5120 ANGLE = 3732.0359 DIHED = 5359.4431 1-4 NB = 1771.5149 1-4 EEL = 24274.9930 VDWAALS = 52526.4470 EELEC = -485569.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 357608.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318019.8902 EKtot = 78314.0135 EPtot = -396333.9037 BOND = 1405.7011 ANGLE = 3695.0253 DIHED = 5350.6461 1-4 NB = 1773.2414 1-4 EEL = 24312.4284 VDWAALS = 52465.8544 EELEC = -485336.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 357609.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318017.4839 EKtot = 78291.2772 EPtot = -396308.7611 BOND = 1433.2866 ANGLE = 3750.5590 DIHED = 5343.4316 1-4 NB = 1763.2305 1-4 EEL = 24245.0191 VDWAALS = 52366.5429 EELEC = -485210.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 357610.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318019.6509 EKtot = 78117.3202 EPtot = -396136.9710 BOND = 1417.8269 ANGLE = 3666.1979 DIHED = 5390.6067 1-4 NB = 1826.0678 1-4 EEL = 24377.5981 VDWAALS = 52612.9289 EELEC = -485428.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 357611.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318018.9512 EKtot = 78050.6769 EPtot = -396069.6280 BOND = 1357.2172 ANGLE = 3776.7608 DIHED = 5380.6688 1-4 NB = 1822.7489 1-4 EEL = 24318.2328 VDWAALS = 52835.0325 EELEC = -485560.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 357612.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318019.5588 EKtot = 78336.4579 EPtot = -396356.0167 BOND = 1380.1090 ANGLE = 3704.0876 DIHED = 5364.6458 1-4 NB = 1799.1296 1-4 EEL = 24328.1678 VDWAALS = 52706.6717 EELEC = -485638.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 357613.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318020.1551 EKtot = 78000.5728 EPtot = -396020.7278 BOND = 1404.7336 ANGLE = 3683.9495 DIHED = 5362.5907 1-4 NB = 1799.3795 1-4 EEL = 24406.8775 VDWAALS = 52491.7215 EELEC = -485169.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 357614.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318019.7316 EKtot = 78170.8502 EPtot = -396190.5818 BOND = 1418.1631 ANGLE = 3689.8428 DIHED = 5377.4576 1-4 NB = 1784.0524 1-4 EEL = 24365.7893 VDWAALS = 52013.6127 EELEC = -484839.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 357615.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318019.9174 EKtot = 78139.0493 EPtot = -396158.9666 BOND = 1453.8643 ANGLE = 3745.2293 DIHED = 5359.7297 1-4 NB = 1789.2183 1-4 EEL = 24341.0615 VDWAALS = 52451.9118 EELEC = -485299.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 357616.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318020.6211 EKtot = 78443.5035 EPtot = -396464.1246 BOND = 1401.2572 ANGLE = 3733.3631 DIHED = 5330.1523 1-4 NB = 1793.4614 1-4 EEL = 24373.0020 VDWAALS = 52206.8254 EELEC = -485302.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 357617.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318019.9259 EKtot = 78216.4338 EPtot = -396236.3597 BOND = 1364.4501 ANGLE = 3703.0700 DIHED = 5358.6506 1-4 NB = 1832.1695 1-4 EEL = 24409.2690 VDWAALS = 52776.0523 EELEC = -485680.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 357618.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318019.5174 EKtot = 78048.2709 EPtot = -396067.7883 BOND = 1383.4118 ANGLE = 3821.5640 DIHED = 5364.2184 1-4 NB = 1781.6674 1-4 EEL = 24346.9769 VDWAALS = 52398.3003 EELEC = -485163.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 357619.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318019.4657 EKtot = 78227.3115 EPtot = -396246.7772 BOND = 1402.7509 ANGLE = 3721.1863 DIHED = 5380.4926 1-4 NB = 1782.3604 1-4 EEL = 24312.0652 VDWAALS = 52472.5406 EELEC = -485318.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 357620.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318018.7837 EKtot = 78193.4653 EPtot = -396212.2490 BOND = 1423.8148 ANGLE = 3743.9679 DIHED = 5389.3972 1-4 NB = 1763.7185 1-4 EEL = 24312.0221 VDWAALS = 52026.3098 EELEC = -484871.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 357621.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318019.1028 EKtot = 78279.2823 EPtot = -396298.3851 BOND = 1374.2209 ANGLE = 3657.6389 DIHED = 5374.4169 1-4 NB = 1799.4088 1-4 EEL = 24382.3494 VDWAALS = 52382.9635 EELEC = -485269.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 357622.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318017.1340 EKtot = 78069.8126 EPtot = -396086.9466 BOND = 1395.2456 ANGLE = 3762.3158 DIHED = 5403.7502 1-4 NB = 1802.0283 1-4 EEL = 24380.1873 VDWAALS = 52337.0598 EELEC = -485167.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 357623.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318018.4790 EKtot = 78395.1580 EPtot = -396413.6370 BOND = 1376.5909 ANGLE = 3624.6050 DIHED = 5366.0701 1-4 NB = 1768.2270 1-4 EEL = 24284.5809 VDWAALS = 52367.1052 EELEC = -485200.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 357624.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318018.4769 EKtot = 78138.5997 EPtot = -396157.0765 BOND = 1415.2641 ANGLE = 3718.7415 DIHED = 5372.3084 1-4 NB = 1832.9170 1-4 EEL = 24331.2336 VDWAALS = 52527.5991 EELEC = -485355.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 357625.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318018.3050 EKtot = 78047.8960 EPtot = -396066.2010 BOND = 1404.2223 ANGLE = 3732.9853 DIHED = 5401.3140 1-4 NB = 1802.9326 1-4 EEL = 24305.6192 VDWAALS = 52308.7769 EELEC = -485022.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 357626.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318017.6462 EKtot = 78197.4784 EPtot = -396215.1247 BOND = 1382.5236 ANGLE = 3733.5513 DIHED = 5390.5920 1-4 NB = 1786.1544 1-4 EEL = 24314.3415 VDWAALS = 52663.9242 EELEC = -485486.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 357627.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318018.6270 EKtot = 78201.6249 EPtot = -396220.2520 BOND = 1413.9628 ANGLE = 3688.9653 DIHED = 5394.8708 1-4 NB = 1785.3381 1-4 EEL = 24329.5173 VDWAALS = 52532.4691 EELEC = -485365.3752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 357628.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318018.7677 EKtot = 78291.5125 EPtot = -396310.2801 BOND = 1389.7058 ANGLE = 3684.8839 DIHED = 5407.9284 1-4 NB = 1826.0147 1-4 EEL = 24315.4747 VDWAALS = 52203.3568 EELEC = -485137.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 357629.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318019.7636 EKtot = 78032.6991 EPtot = -396052.4627 BOND = 1396.2764 ANGLE = 3654.9819 DIHED = 5381.6392 1-4 NB = 1814.9086 1-4 EEL = 24371.0091 VDWAALS = 52299.1267 EELEC = -484970.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 357630.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318017.9854 EKtot = 77788.1099 EPtot = -395806.0953 BOND = 1383.4053 ANGLE = 3814.8243 DIHED = 5389.4901 1-4 NB = 1777.6621 1-4 EEL = 24293.9189 VDWAALS = 52257.1248 EELEC = -484722.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 357631.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318019.4101 EKtot = 77825.2836 EPtot = -395844.6937 BOND = 1384.0247 ANGLE = 3660.0696 DIHED = 5346.0573 1-4 NB = 1807.6176 1-4 EEL = 24329.2042 VDWAALS = 52392.0633 EELEC = -484763.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 357632.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318020.4035 EKtot = 78035.7917 EPtot = -396056.1951 BOND = 1341.8413 ANGLE = 3770.9476 DIHED = 5437.6757 1-4 NB = 1762.5380 1-4 EEL = 24336.1411 VDWAALS = 51822.8078 EELEC = -484528.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 357633.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318017.9884 EKtot = 78085.7861 EPtot = -396103.7745 BOND = 1432.7718 ANGLE = 3704.5603 DIHED = 5346.4618 1-4 NB = 1798.2025 1-4 EEL = 24266.4067 VDWAALS = 52184.4400 EELEC = -484836.6176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 357634.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318020.5413 EKtot = 77898.0893 EPtot = -395918.6306 BOND = 1338.9208 ANGLE = 3718.0821 DIHED = 5371.3233 1-4 NB = 1813.5056 1-4 EEL = 24314.5245 VDWAALS = 52634.8239 EELEC = -485109.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 357635.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318019.5579 EKtot = 78022.3151 EPtot = -396041.8730 BOND = 1405.0058 ANGLE = 3625.8472 DIHED = 5387.3781 1-4 NB = 1805.6203 1-4 EEL = 24380.3238 VDWAALS = 52393.6516 EELEC = -485039.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 357636.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318021.8230 EKtot = 78337.2003 EPtot = -396359.0233 BOND = 1394.6070 ANGLE = 3596.9520 DIHED = 5394.6423 1-4 NB = 1809.1536 1-4 EEL = 24430.4541 VDWAALS = 52402.8935 EELEC = -485387.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 357637.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318019.9469 EKtot = 77988.9664 EPtot = -396008.9133 BOND = 1434.8758 ANGLE = 3679.8748 DIHED = 5357.0620 1-4 NB = 1777.3256 1-4 EEL = 24347.5678 VDWAALS = 51790.2039 EELEC = -484395.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 357638.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318018.7712 EKtot = 78309.9337 EPtot = -396328.7049 BOND = 1442.5200 ANGLE = 3719.5658 DIHED = 5388.6776 1-4 NB = 1781.9436 1-4 EEL = 24324.5957 VDWAALS = 52498.3315 EELEC = -485484.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 357639.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318020.4356 EKtot = 78146.2476 EPtot = -396166.6832 BOND = 1415.7399 ANGLE = 3691.5866 DIHED = 5373.0078 1-4 NB = 1816.1526 1-4 EEL = 24388.5546 VDWAALS = 52617.5672 EELEC = -485469.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 357640.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318019.8139 EKtot = 78045.3217 EPtot = -396065.1356 BOND = 1382.7252 ANGLE = 3704.0120 DIHED = 5419.5397 1-4 NB = 1815.5897 1-4 EEL = 24264.5793 VDWAALS = 52216.8282 EELEC = -484868.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 357641.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318018.1466 EKtot = 78160.0360 EPtot = -396178.1826 BOND = 1420.3381 ANGLE = 3695.3535 DIHED = 5372.6743 1-4 NB = 1794.1275 1-4 EEL = 24299.4506 VDWAALS = 52079.9827 EELEC = -484840.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 357642.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318019.4512 EKtot = 78032.0414 EPtot = -396051.4926 BOND = 1387.4514 ANGLE = 3759.1998 DIHED = 5377.0819 1-4 NB = 1775.8935 1-4 EEL = 24307.2954 VDWAALS = 52073.8592 EELEC = -484732.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 357643.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318019.2298 EKtot = 78145.3017 EPtot = -396164.5315 BOND = 1360.3196 ANGLE = 3818.5780 DIHED = 5364.2387 1-4 NB = 1806.6456 1-4 EEL = 24339.8802 VDWAALS = 52731.9572 EELEC = -485586.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 357644.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -318018.5476 EKtot = 78628.4365 EPtot = -396646.9840 BOND = 1382.2871 ANGLE = 3753.9170 DIHED = 5357.2671 1-4 NB = 1784.0201 1-4 EEL = 24382.1097 VDWAALS = 52319.2815 EELEC = -485625.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 357645.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318021.1879 EKtot = 78310.2094 EPtot = -396331.3973 BOND = 1410.8176 ANGLE = 3643.3803 DIHED = 5392.8976 1-4 NB = 1783.0188 1-4 EEL = 24260.9197 VDWAALS = 52468.0662 EELEC = -485290.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 357646.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318018.2957 EKtot = 78347.2227 EPtot = -396365.5184 BOND = 1421.5964 ANGLE = 3708.2882 DIHED = 5378.7825 1-4 NB = 1779.5623 1-4 EEL = 24323.1568 VDWAALS = 52283.4702 EELEC = -485260.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 357647.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318017.7304 EKtot = 78086.8201 EPtot = -396104.5504 BOND = 1419.5843 ANGLE = 3728.1566 DIHED = 5386.3709 1-4 NB = 1795.2068 1-4 EEL = 24354.3582 VDWAALS = 52287.5472 EELEC = -485075.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 357648.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318019.2663 EKtot = 78129.5765 EPtot = -396148.8428 BOND = 1336.4926 ANGLE = 3683.4037 DIHED = 5398.5120 1-4 NB = 1824.8322 1-4 EEL = 24372.2387 VDWAALS = 52062.9127 EELEC = -484827.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 357649.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318017.6422 EKtot = 77864.9658 EPtot = -395882.6080 BOND = 1397.8214 ANGLE = 3730.2776 DIHED = 5387.5702 1-4 NB = 1779.6583 1-4 EEL = 24255.9895 VDWAALS = 51696.9591 EELEC = -484130.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 357650.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318017.8877 EKtot = 78054.4392 EPtot = -396072.3269 BOND = 1435.1826 ANGLE = 3740.1135 DIHED = 5365.6891 1-4 NB = 1766.0890 1-4 EEL = 24370.3811 VDWAALS = 52210.7343 EELEC = -484960.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 357651.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318018.8080 EKtot = 77980.4914 EPtot = -395999.2994 BOND = 1433.7344 ANGLE = 3727.4110 DIHED = 5362.7647 1-4 NB = 1799.3281 1-4 EEL = 24312.6004 VDWAALS = 53043.4904 EELEC = -485678.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 357652.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318018.2675 EKtot = 77836.6173 EPtot = -395854.8848 BOND = 1386.2514 ANGLE = 3701.4458 DIHED = 5399.8242 1-4 NB = 1775.1057 1-4 EEL = 24292.4215 VDWAALS = 52228.6582 EELEC = -484638.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 357653.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318018.4474 EKtot = 78047.1292 EPtot = -396065.5765 BOND = 1392.6759 ANGLE = 3788.2056 DIHED = 5359.3472 1-4 NB = 1816.6273 1-4 EEL = 24316.4126 VDWAALS = 52021.8897 EELEC = -484760.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 357654.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318018.9779 EKtot = 77982.2389 EPtot = -396001.2168 BOND = 1415.0908 ANGLE = 3789.3916 DIHED = 5376.1446 1-4 NB = 1768.7728 1-4 EEL = 24353.5605 VDWAALS = 52405.7543 EELEC = -485109.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 357655.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318018.8116 EKtot = 78077.4847 EPtot = -396096.2962 BOND = 1386.7523 ANGLE = 3738.5197 DIHED = 5378.1510 1-4 NB = 1793.3267 1-4 EEL = 24327.2549 VDWAALS = 52828.7637 EELEC = -485549.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 357656.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318019.2784 EKtot = 78548.9124 EPtot = -396568.1909 BOND = 1362.8251 ANGLE = 3679.8623 DIHED = 5333.0066 1-4 NB = 1784.3593 1-4 EEL = 24317.7637 VDWAALS = 52558.8061 EELEC = -485604.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 357657.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318018.1733 EKtot = 78138.3007 EPtot = -396156.4740 BOND = 1409.6005 ANGLE = 3779.6196 DIHED = 5366.2670 1-4 NB = 1777.6411 1-4 EEL = 24334.9536 VDWAALS = 52403.1029 EELEC = -485227.6587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 357658.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318018.6280 EKtot = 78199.8488 EPtot = -396218.4768 BOND = 1390.9154 ANGLE = 3729.2219 DIHED = 5345.8964 1-4 NB = 1817.4675 1-4 EEL = 24352.3019 VDWAALS = 52771.1587 EELEC = -485625.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 357659.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318018.5886 EKtot = 77963.8834 EPtot = -395982.4720 BOND = 1413.4976 ANGLE = 3764.3428 DIHED = 5365.1602 1-4 NB = 1795.5222 1-4 EEL = 24323.3841 VDWAALS = 52011.3390 EELEC = -484655.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 357660.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318018.9125 EKtot = 78240.5174 EPtot = -396259.4299 BOND = 1403.2824 ANGLE = 3734.9256 DIHED = 5375.7530 1-4 NB = 1765.3999 1-4 EEL = 24343.2635 VDWAALS = 52575.2333 EELEC = -485457.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 357661.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318020.7700 EKtot = 78463.6125 EPtot = -396484.3825 BOND = 1365.2189 ANGLE = 3690.9666 DIHED = 5404.5595 1-4 NB = 1791.6258 1-4 EEL = 24393.1764 VDWAALS = 52480.9760 EELEC = -485610.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 357662.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318018.2682 EKtot = 78314.1577 EPtot = -396332.4259 BOND = 1375.3872 ANGLE = 3636.6152 DIHED = 5390.1391 1-4 NB = 1785.6359 1-4 EEL = 24351.4569 VDWAALS = 52389.2161 EELEC = -485260.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3899E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 357663.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318019.1320 EKtot = 78198.0140 EPtot = -396217.1460 BOND = 1390.7384 ANGLE = 3700.6449 DIHED = 5378.8651 1-4 NB = 1775.4771 1-4 EEL = 24363.1560 VDWAALS = 52604.5679 EELEC = -485430.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 357664.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318018.3628 EKtot = 78152.4940 EPtot = -396170.8568 BOND = 1404.6617 ANGLE = 3689.3061 DIHED = 5367.3075 1-4 NB = 1801.9241 1-4 EEL = 24348.3458 VDWAALS = 51987.7441 EELEC = -484770.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 357665.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318018.5200 EKtot = 78206.7703 EPtot = -396225.2903 BOND = 1376.9444 ANGLE = 3649.0948 DIHED = 5387.3153 1-4 NB = 1811.7274 1-4 EEL = 24406.2166 VDWAALS = 52388.2013 EELEC = -485244.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 357666.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318019.0122 EKtot = 77952.7056 EPtot = -395971.7177 BOND = 1399.4554 ANGLE = 3684.3320 DIHED = 5386.1642 1-4 NB = 1780.1708 1-4 EEL = 24320.7705 VDWAALS = 51897.2260 EELEC = -484439.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 357667.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318018.1172 EKtot = 78145.5148 EPtot = -396163.6320 BOND = 1389.7213 ANGLE = 3694.6520 DIHED = 5352.7943 1-4 NB = 1820.2547 1-4 EEL = 24296.7352 VDWAALS = 52513.9096 EELEC = -485231.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 357668.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318017.6501 EKtot = 77990.3734 EPtot = -396008.0235 BOND = 1359.4978 ANGLE = 3709.1531 DIHED = 5356.2229 1-4 NB = 1797.9283 1-4 EEL = 24349.1698 VDWAALS = 52134.1981 EELEC = -484714.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 357669.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318018.7695 EKtot = 77867.0453 EPtot = -395885.8148 BOND = 1402.2568 ANGLE = 3632.2669 DIHED = 5359.2513 1-4 NB = 1799.4217 1-4 EEL = 24336.5529 VDWAALS = 52290.6305 EELEC = -484706.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 357670.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318019.8302 EKtot = 78300.2373 EPtot = -396320.0675 BOND = 1386.5091 ANGLE = 3699.5842 DIHED = 5419.6398 1-4 NB = 1806.4838 1-4 EEL = 24416.2928 VDWAALS = 52316.1133 EELEC = -485364.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 357671.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318018.8523 EKtot = 78251.2692 EPtot = -396270.1214 BOND = 1392.0889 ANGLE = 3659.5818 DIHED = 5359.7271 1-4 NB = 1796.6991 1-4 EEL = 24371.7060 VDWAALS = 52659.6765 EELEC = -485509.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 357672.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -318020.1350 EKtot = 78633.6337 EPtot = -396653.7687 BOND = 1356.4284 ANGLE = 3627.0311 DIHED = 5352.1096 1-4 NB = 1825.3415 1-4 EEL = 24370.9339 VDWAALS = 53413.0354 EELEC = -486598.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 357673.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318017.6044 EKtot = 77780.8200 EPtot = -395798.4244 BOND = 1364.6370 ANGLE = 3723.2877 DIHED = 5367.3812 1-4 NB = 1786.4482 1-4 EEL = 24311.6421 VDWAALS = 52185.6493 EELEC = -484537.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 357674.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318018.2492 EKtot = 78094.6230 EPtot = -396112.8722 BOND = 1383.6266 ANGLE = 3674.0835 DIHED = 5367.8095 1-4 NB = 1793.2178 1-4 EEL = 24305.8541 VDWAALS = 52203.2997 EELEC = -484840.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 357675.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318018.8631 EKtot = 78123.3986 EPtot = -396142.2616 BOND = 1337.8523 ANGLE = 3674.1625 DIHED = 5362.4269 1-4 NB = 1806.4551 1-4 EEL = 24325.6527 VDWAALS = 52561.3324 EELEC = -485210.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 357676.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318018.0424 EKtot = 78322.8698 EPtot = -396340.9122 BOND = 1374.6581 ANGLE = 3676.8569 DIHED = 5371.0663 1-4 NB = 1791.3417 1-4 EEL = 24309.7804 VDWAALS = 52465.6801 EELEC = -485330.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 357677.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318016.7282 EKtot = 78006.8343 EPtot = -396023.5625 BOND = 1363.6063 ANGLE = 3692.1454 DIHED = 5379.7281 1-4 NB = 1793.4154 1-4 EEL = 24363.2239 VDWAALS = 52306.2611 EELEC = -484921.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 357678.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318017.9800 EKtot = 78008.4762 EPtot = -396026.4562 BOND = 1423.6445 ANGLE = 3703.5318 DIHED = 5361.7459 1-4 NB = 1754.6897 1-4 EEL = 24279.2355 VDWAALS = 52608.8696 EELEC = -485158.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 357679.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318018.4699 EKtot = 78178.3136 EPtot = -396196.7835 BOND = 1431.4139 ANGLE = 3762.2893 DIHED = 5366.9171 1-4 NB = 1783.7547 1-4 EEL = 24295.6082 VDWAALS = 52143.1166 EELEC = -484979.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 357680.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318018.8410 EKtot = 78168.3078 EPtot = -396187.1488 BOND = 1392.9621 ANGLE = 3629.4785 DIHED = 5393.3286 1-4 NB = 1795.8271 1-4 EEL = 24383.8911 VDWAALS = 51936.2499 EELEC = -484718.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 357681.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318018.3451 EKtot = 77735.0758 EPtot = -395753.4210 BOND = 1425.2699 ANGLE = 3695.1451 DIHED = 5402.3590 1-4 NB = 1753.7161 1-4 EEL = 24348.6529 VDWAALS = 52370.6554 EELEC = -484749.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 357682.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318017.9057 EKtot = 77936.0156 EPtot = -395953.9213 BOND = 1424.9316 ANGLE = 3693.4759 DIHED = 5352.3401 1-4 NB = 1792.8832 1-4 EEL = 24379.9748 VDWAALS = 52039.6828 EELEC = -484637.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 357683.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318018.4541 EKtot = 78416.2449 EPtot = -396434.6990 BOND = 1425.0499 ANGLE = 3708.8895 DIHED = 5364.7764 1-4 NB = 1760.5713 1-4 EEL = 24306.3807 VDWAALS = 52614.9825 EELEC = -485615.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 357684.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318018.4005 EKtot = 78491.5813 EPtot = -396509.9817 BOND = 1400.1501 ANGLE = 3691.1593 DIHED = 5340.7640 1-4 NB = 1781.6160 1-4 EEL = 24330.5135 VDWAALS = 52222.4961 EELEC = -485276.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6515E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 357685.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318017.8404 EKtot = 78387.3267 EPtot = -396405.1672 BOND = 1418.9302 ANGLE = 3686.4634 DIHED = 5370.1260 1-4 NB = 1778.7982 1-4 EEL = 24311.5771 VDWAALS = 52534.5338 EELEC = -485505.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 357686.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318019.0136 EKtot = 77942.9078 EPtot = -395961.9214 BOND = 1409.6449 ANGLE = 3724.9456 DIHED = 5358.1618 1-4 NB = 1771.3901 1-4 EEL = 24328.0986 VDWAALS = 52146.3528 EELEC = -484700.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 357687.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318017.8101 EKtot = 77935.4901 EPtot = -395953.3002 BOND = 1417.8038 ANGLE = 3649.0378 DIHED = 5401.5597 1-4 NB = 1779.5596 1-4 EEL = 24376.0640 VDWAALS = 52559.4255 EELEC = -485136.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 357688.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318018.1711 EKtot = 78153.6750 EPtot = -396171.8461 BOND = 1357.6474 ANGLE = 3700.4059 DIHED = 5403.5123 1-4 NB = 1798.9058 1-4 EEL = 24372.7045 VDWAALS = 52255.3056 EELEC = -485060.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 357689.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318017.7342 EKtot = 78032.0782 EPtot = -396049.8124 BOND = 1390.2352 ANGLE = 3705.4893 DIHED = 5385.4136 1-4 NB = 1778.1191 1-4 EEL = 24299.9111 VDWAALS = 52749.9807 EELEC = -485358.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 357690.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318017.8403 EKtot = 78050.2535 EPtot = -396068.0938 BOND = 1381.7617 ANGLE = 3664.8983 DIHED = 5371.4023 1-4 NB = 1777.8553 1-4 EEL = 24344.2436 VDWAALS = 52641.6907 EELEC = -485249.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 357691.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318018.3709 EKtot = 78202.4913 EPtot = -396220.8622 BOND = 1409.6647 ANGLE = 3628.4032 DIHED = 5326.8313 1-4 NB = 1789.9045 1-4 EEL = 24372.5761 VDWAALS = 52237.8744 EELEC = -484986.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 357692.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318018.4384 EKtot = 78023.7914 EPtot = -396042.2299 BOND = 1417.3967 ANGLE = 3707.0904 DIHED = 5379.3719 1-4 NB = 1768.1496 1-4 EEL = 24318.8219 VDWAALS = 52731.8318 EELEC = -485364.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 357693.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318019.2483 EKtot = 78060.6393 EPtot = -396079.8877 BOND = 1359.6757 ANGLE = 3695.1887 DIHED = 5392.2780 1-4 NB = 1806.3169 1-4 EEL = 24326.3762 VDWAALS = 51913.9001 EELEC = -484573.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 357694.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318017.7866 EKtot = 78138.7640 EPtot = -396156.5506 BOND = 1387.5315 ANGLE = 3765.8845 DIHED = 5349.7090 1-4 NB = 1748.8644 1-4 EEL = 24312.6244 VDWAALS = 52010.3035 EELEC = -484731.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 357695.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318018.0987 EKtot = 78088.0091 EPtot = -396106.1078 BOND = 1414.1173 ANGLE = 3647.7684 DIHED = 5374.2897 1-4 NB = 1803.0069 1-4 EEL = 24324.4334 VDWAALS = 52407.7349 EELEC = -485077.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 357696.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318019.7634 EKtot = 78253.7116 EPtot = -396273.4751 BOND = 1398.3314 ANGLE = 3683.2088 DIHED = 5400.9662 1-4 NB = 1773.6588 1-4 EEL = 24389.2677 VDWAALS = 52505.7104 EELEC = -485424.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 357697.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318018.5762 EKtot = 78222.1172 EPtot = -396240.6935 BOND = 1421.9971 ANGLE = 3719.3949 DIHED = 5402.3852 1-4 NB = 1780.7087 1-4 EEL = 24317.3206 VDWAALS = 52672.2857 EELEC = -485554.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 357698.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318016.6619 EKtot = 78078.3386 EPtot = -396095.0005 BOND = 1457.2850 ANGLE = 3733.4621 DIHED = 5319.3263 1-4 NB = 1768.3361 1-4 EEL = 24308.9716 VDWAALS = 52139.8952 EELEC = -484822.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 357699.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318019.0042 EKtot = 77968.0752 EPtot = -395987.0794 BOND = 1404.8946 ANGLE = 3632.6274 DIHED = 5354.0491 1-4 NB = 1759.7020 1-4 EEL = 24260.8595 VDWAALS = 52935.9235 EELEC = -485335.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 357700.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318016.5327 EKtot = 78164.5911 EPtot = -396181.1238 BOND = 1407.9509 ANGLE = 3754.7512 DIHED = 5388.5150 1-4 NB = 1798.3750 1-4 EEL = 24299.6700 VDWAALS = 52506.8600 EELEC = -485337.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 357701.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318017.5166 EKtot = 78169.9480 EPtot = -396187.4646 BOND = 1424.3376 ANGLE = 3689.4883 DIHED = 5403.9792 1-4 NB = 1789.2369 1-4 EEL = 24341.0644 VDWAALS = 52504.5114 EELEC = -485340.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 357702.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318017.6213 EKtot = 78137.6187 EPtot = -396155.2400 BOND = 1398.5634 ANGLE = 3666.1543 DIHED = 5352.6820 1-4 NB = 1808.6634 1-4 EEL = 24326.7463 VDWAALS = 52024.0591 EELEC = -484732.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 357703.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318018.0692 EKtot = 78246.3343 EPtot = -396264.4035 BOND = 1402.3155 ANGLE = 3746.7553 DIHED = 5388.8063 1-4 NB = 1786.4469 1-4 EEL = 24250.7547 VDWAALS = 52217.7711 EELEC = -485057.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 357704.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318017.7623 EKtot = 78264.4129 EPtot = -396282.1752 BOND = 1428.6586 ANGLE = 3650.4196 DIHED = 5379.2638 1-4 NB = 1788.1725 1-4 EEL = 24286.4817 VDWAALS = 52953.8023 EELEC = -485768.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 357705.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318018.9992 EKtot = 78484.5763 EPtot = -396503.5755 BOND = 1325.9487 ANGLE = 3683.6104 DIHED = 5354.0412 1-4 NB = 1822.9518 1-4 EEL = 24319.4951 VDWAALS = 53092.6577 EELEC = -486102.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 357706.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318017.0970 EKtot = 78156.6575 EPtot = -396173.7546 BOND = 1429.3003 ANGLE = 3817.7595 DIHED = 5380.3692 1-4 NB = 1740.0584 1-4 EEL = 24313.2630 VDWAALS = 51843.6437 EELEC = -484698.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 357707.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318018.7674 EKtot = 78067.3192 EPtot = -396086.0866 BOND = 1381.6938 ANGLE = 3661.2817 DIHED = 5359.9373 1-4 NB = 1800.6475 1-4 EEL = 24352.6233 VDWAALS = 52283.4803 EELEC = -484925.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 357708.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318018.6488 EKtot = 78051.5994 EPtot = -396070.2482 BOND = 1387.3007 ANGLE = 3730.2250 DIHED = 5370.7064 1-4 NB = 1765.3669 1-4 EEL = 24338.9412 VDWAALS = 52304.4013 EELEC = -484967.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 357709.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318019.3941 EKtot = 78000.4293 EPtot = -396019.8234 BOND = 1373.5074 ANGLE = 3724.5251 DIHED = 5349.7035 1-4 NB = 1790.6649 1-4 EEL = 24272.8828 VDWAALS = 52106.4393 EELEC = -484637.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 357710.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318019.6108 EKtot = 77958.1600 EPtot = -395977.7708 BOND = 1378.4039 ANGLE = 3631.7022 DIHED = 5361.5374 1-4 NB = 1820.6464 1-4 EEL = 24392.7722 VDWAALS = 52207.5460 EELEC = -484770.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 357711.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318017.6001 EKtot = 77891.0722 EPtot = -395908.6724 BOND = 1381.3493 ANGLE = 3612.3696 DIHED = 5327.0650 1-4 NB = 1796.1232 1-4 EEL = 24394.5292 VDWAALS = 52122.5108 EELEC = -484542.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 357712.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318018.0981 EKtot = 78041.2856 EPtot = -396059.3837 BOND = 1377.5196 ANGLE = 3725.7756 DIHED = 5396.4714 1-4 NB = 1741.7515 1-4 EEL = 24259.0024 VDWAALS = 52643.7326 EELEC = -485203.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 357713.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318019.7729 EKtot = 78252.1239 EPtot = -396271.8968 BOND = 1395.7595 ANGLE = 3689.7189 DIHED = 5327.2554 1-4 NB = 1770.0914 1-4 EEL = 24313.0633 VDWAALS = 52572.5226 EELEC = -485340.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 357714.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318018.1900 EKtot = 78215.9522 EPtot = -396234.1421 BOND = 1438.6559 ANGLE = 3728.5105 DIHED = 5371.4410 1-4 NB = 1763.7521 1-4 EEL = 24329.4973 VDWAALS = 52557.6860 EELEC = -485423.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 357715.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318017.9991 EKtot = 78115.0878 EPtot = -396133.0870 BOND = 1418.5821 ANGLE = 3724.1979 DIHED = 5354.6468 1-4 NB = 1786.0730 1-4 EEL = 24277.4583 VDWAALS = 52503.5687 EELEC = -485197.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 357716.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318019.3019 EKtot = 78232.1806 EPtot = -396251.4825 BOND = 1392.2097 ANGLE = 3750.6950 DIHED = 5389.0919 1-4 NB = 1790.2868 1-4 EEL = 24330.3040 VDWAALS = 52547.6052 EELEC = -485451.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 357717.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318018.0759 EKtot = 77851.1367 EPtot = -395869.2126 BOND = 1450.4404 ANGLE = 3728.0471 DIHED = 5362.1680 1-4 NB = 1793.0980 1-4 EEL = 24288.1591 VDWAALS = 52697.7167 EELEC = -485188.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 357718.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318018.7116 EKtot = 78259.3614 EPtot = -396278.0730 BOND = 1400.2975 ANGLE = 3736.7058 DIHED = 5378.0437 1-4 NB = 1792.1268 1-4 EEL = 24304.2430 VDWAALS = 52516.3016 EELEC = -485405.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8588E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 357719.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318018.9159 EKtot = 78153.8200 EPtot = -396172.7358 BOND = 1423.9024 ANGLE = 3799.6370 DIHED = 5417.0100 1-4 NB = 1785.5374 1-4 EEL = 24331.2427 VDWAALS = 52974.7562 EELEC = -485904.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 357720.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318019.0790 EKtot = 78003.2214 EPtot = -396022.3005 BOND = 1422.6474 ANGLE = 3758.2158 DIHED = 5364.6503 1-4 NB = 1771.5737 1-4 EEL = 24350.5262 VDWAALS = 52210.8952 EELEC = -484900.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 357721.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318017.4384 EKtot = 78130.7272 EPtot = -396148.1656 BOND = 1444.5684 ANGLE = 3758.0255 DIHED = 5397.2504 1-4 NB = 1762.9929 1-4 EEL = 24288.7184 VDWAALS = 52441.5620 EELEC = -485241.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 357722.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318018.1559 EKtot = 78212.5840 EPtot = -396230.7399 BOND = 1404.6112 ANGLE = 3763.5592 DIHED = 5319.6917 1-4 NB = 1755.6823 1-4 EEL = 24316.3638 VDWAALS = 52383.0037 EELEC = -485173.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 357723.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -318020.5362 EKtot = 78628.4338 EPtot = -396648.9700 BOND = 1420.5991 ANGLE = 3672.4929 DIHED = 5333.4871 1-4 NB = 1783.1535 1-4 EEL = 24269.3568 VDWAALS = 52624.6708 EELEC = -485752.7302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6138E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 357724.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318020.5065 EKtot = 78226.6627 EPtot = -396247.1693 BOND = 1388.9228 ANGLE = 3726.5031 DIHED = 5344.1140 1-4 NB = 1775.1876 1-4 EEL = 24252.0191 VDWAALS = 52601.1864 EELEC = -485335.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 357725.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318019.3566 EKtot = 78240.1916 EPtot = -396259.5482 BOND = 1419.1702 ANGLE = 3689.2660 DIHED = 5349.2186 1-4 NB = 1799.5092 1-4 EEL = 24326.8581 VDWAALS = 53042.6072 EELEC = -485886.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 357726.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318018.5806 EKtot = 78412.8863 EPtot = -396431.4670 BOND = 1361.6249 ANGLE = 3705.0600 DIHED = 5383.0531 1-4 NB = 1785.3088 1-4 EEL = 24236.2175 VDWAALS = 52301.4205 EELEC = -485204.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 357727.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318019.5457 EKtot = 78119.3925 EPtot = -396138.9382 BOND = 1435.3259 ANGLE = 3580.8041 DIHED = 5399.2683 1-4 NB = 1819.4866 1-4 EEL = 24324.0597 VDWAALS = 52611.8596 EELEC = -485309.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 357728.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318017.5790 EKtot = 78327.8990 EPtot = -396345.4780 BOND = 1435.5163 ANGLE = 3645.6640 DIHED = 5388.1050 1-4 NB = 1799.0248 1-4 EEL = 24396.0506 VDWAALS = 52643.3101 EELEC = -485653.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 357729.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318018.2075 EKtot = 78379.6601 EPtot = -396397.8677 BOND = 1381.6781 ANGLE = 3720.7811 DIHED = 5383.2527 1-4 NB = 1787.6581 1-4 EEL = 24359.5626 VDWAALS = 52864.1553 EELEC = -485894.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 357730.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318017.8924 EKtot = 78308.2685 EPtot = -396326.1608 BOND = 1389.7066 ANGLE = 3725.5426 DIHED = 5385.5067 1-4 NB = 1816.1126 1-4 EEL = 24424.2212 VDWAALS = 52212.8688 EELEC = -485280.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 357731.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318018.5320 EKtot = 77970.9610 EPtot = -395989.4931 BOND = 1414.4354 ANGLE = 3708.0834 DIHED = 5414.4054 1-4 NB = 1807.7165 1-4 EEL = 24347.6903 VDWAALS = 52056.8398 EELEC = -484738.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 357732.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318018.0469 EKtot = 78043.7400 EPtot = -396061.7869 BOND = 1411.7683 ANGLE = 3733.5632 DIHED = 5374.1778 1-4 NB = 1778.0800 1-4 EEL = 24262.7280 VDWAALS = 51920.7815 EELEC = -484542.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 357733.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318018.5170 EKtot = 78022.1967 EPtot = -396040.7137 BOND = 1418.4905 ANGLE = 3698.2191 DIHED = 5350.4426 1-4 NB = 1794.7120 1-4 EEL = 24357.9579 VDWAALS = 52241.9094 EELEC = -484902.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 357734.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318019.7878 EKtot = 77969.7791 EPtot = -395989.5669 BOND = 1319.0092 ANGLE = 3707.3303 DIHED = 5401.4581 1-4 NB = 1814.7358 1-4 EEL = 24304.7751 VDWAALS = 52263.3918 EELEC = -484800.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 357735.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318018.1038 EKtot = 78289.8705 EPtot = -396307.9743 BOND = 1386.9494 ANGLE = 3761.3195 DIHED = 5361.0956 1-4 NB = 1806.8709 1-4 EEL = 24280.0242 VDWAALS = 52359.5801 EELEC = -485263.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 357736.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318017.3940 EKtot = 77995.2031 EPtot = -396012.5971 BOND = 1407.5007 ANGLE = 3708.6282 DIHED = 5372.4636 1-4 NB = 1784.5174 1-4 EEL = 24337.5104 VDWAALS = 52126.0916 EELEC = -484749.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 357737.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318019.6542 EKtot = 78162.6657 EPtot = -396182.3199 BOND = 1394.8847 ANGLE = 3681.9415 DIHED = 5389.0795 1-4 NB = 1804.7929 1-4 EEL = 24323.8651 VDWAALS = 52178.3491 EELEC = -484955.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 357738.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318018.6258 EKtot = 77956.6583 EPtot = -395975.2841 BOND = 1369.4289 ANGLE = 3683.4465 DIHED = 5363.1934 1-4 NB = 1820.3436 1-4 EEL = 24379.8711 VDWAALS = 51891.1087 EELEC = -484482.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 357739.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318018.1000 EKtot = 78346.2235 EPtot = -396364.3235 BOND = 1420.1350 ANGLE = 3676.0241 DIHED = 5354.8702 1-4 NB = 1796.0319 1-4 EEL = 24303.3008 VDWAALS = 52771.7555 EELEC = -485686.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 357740.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318018.9632 EKtot = 78236.9009 EPtot = -396255.8642 BOND = 1379.1885 ANGLE = 3648.8964 DIHED = 5357.5024 1-4 NB = 1789.5440 1-4 EEL = 24329.6784 VDWAALS = 52181.1339 EELEC = -484941.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 357741.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318019.0358 EKtot = 78034.3085 EPtot = -396053.3443 BOND = 1369.9824 ANGLE = 3711.6875 DIHED = 5441.0998 1-4 NB = 1785.4137 1-4 EEL = 24303.2471 VDWAALS = 52724.3897 EELEC = -485389.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 357742.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318017.5350 EKtot = 77833.8251 EPtot = -395851.3601 BOND = 1428.8311 ANGLE = 3653.3606 DIHED = 5381.8541 1-4 NB = 1799.8127 1-4 EEL = 24350.2032 VDWAALS = 52634.4412 EELEC = -485099.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 357743.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318017.6368 EKtot = 77906.9829 EPtot = -395924.6197 BOND = 1395.4827 ANGLE = 3736.4844 DIHED = 5381.8485 1-4 NB = 1798.3282 1-4 EEL = 24308.4820 VDWAALS = 52515.2774 EELEC = -485060.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 357744.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318020.5373 EKtot = 78230.6536 EPtot = -396251.1908 BOND = 1394.8086 ANGLE = 3661.3292 DIHED = 5386.1875 1-4 NB = 1787.9703 1-4 EEL = 24332.0004 VDWAALS = 52743.9469 EELEC = -485557.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 357745.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318018.5997 EKtot = 78262.8578 EPtot = -396281.4575 BOND = 1369.5961 ANGLE = 3717.5733 DIHED = 5375.3440 1-4 NB = 1805.3920 1-4 EEL = 24273.9349 VDWAALS = 51879.1082 EELEC = -484702.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 357746.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318019.9121 EKtot = 78299.5804 EPtot = -396319.4925 BOND = 1395.4305 ANGLE = 3693.7633 DIHED = 5382.4473 1-4 NB = 1796.2675 1-4 EEL = 24413.4335 VDWAALS = 52811.1740 EELEC = -485812.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 357747.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318018.5201 EKtot = 78180.3416 EPtot = -396198.8617 BOND = 1362.6189 ANGLE = 3735.1109 DIHED = 5387.0064 1-4 NB = 1792.5371 1-4 EEL = 24332.3156 VDWAALS = 52475.8693 EELEC = -485284.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 357748.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318019.2564 EKtot = 78283.5969 EPtot = -396302.8533 BOND = 1399.1017 ANGLE = 3729.0837 DIHED = 5360.6210 1-4 NB = 1819.0477 1-4 EEL = 24400.1030 VDWAALS = 52443.3778 EELEC = -485454.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 357749.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318020.2506 EKtot = 78542.8595 EPtot = -396563.1101 BOND = 1384.0242 ANGLE = 3715.1751 DIHED = 5364.3695 1-4 NB = 1799.1414 1-4 EEL = 24404.0612 VDWAALS = 52752.5941 EELEC = -485982.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 357750.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318017.8973 EKtot = 77982.9364 EPtot = -396000.8337 BOND = 1434.2698 ANGLE = 3858.7669 DIHED = 5343.2222 1-4 NB = 1785.1169 1-4 EEL = 24342.7783 VDWAALS = 52769.6242 EELEC = -485534.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 357751.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318019.8263 EKtot = 78337.5148 EPtot = -396357.3411 BOND = 1388.8081 ANGLE = 3691.1616 DIHED = 5361.6686 1-4 NB = 1802.9078 1-4 EEL = 24341.8542 VDWAALS = 52188.1783 EELEC = -485131.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 357752.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318018.3274 EKtot = 77772.4933 EPtot = -395790.8207 BOND = 1371.6588 ANGLE = 3709.4548 DIHED = 5386.6391 1-4 NB = 1771.5667 1-4 EEL = 24301.7846 VDWAALS = 52886.5902 EELEC = -485218.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 357753.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318016.7938 EKtot = 77844.9189 EPtot = -395861.7126 BOND = 1363.4592 ANGLE = 3744.4389 DIHED = 5393.9092 1-4 NB = 1789.9507 1-4 EEL = 24349.3181 VDWAALS = 52972.3238 EELEC = -485475.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 357754.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318017.5350 EKtot = 78245.2043 EPtot = -396262.7393 BOND = 1362.6453 ANGLE = 3722.5115 DIHED = 5371.5588 1-4 NB = 1809.9943 1-4 EEL = 24399.6850 VDWAALS = 53051.2708 EELEC = -485980.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6028E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 357755.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318018.4638 EKtot = 77928.4260 EPtot = -395946.8898 BOND = 1380.0910 ANGLE = 3642.1851 DIHED = 5434.1423 1-4 NB = 1815.5789 1-4 EEL = 24349.5182 VDWAALS = 53066.0663 EELEC = -485634.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 357756.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318017.7754 EKtot = 78203.5254 EPtot = -396221.3008 BOND = 1421.8773 ANGLE = 3644.1585 DIHED = 5390.0505 1-4 NB = 1813.8956 1-4 EEL = 24417.2797 VDWAALS = 52241.6182 EELEC = -485150.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 357757.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318018.6841 EKtot = 78245.3336 EPtot = -396264.0178 BOND = 1451.3362 ANGLE = 3656.3246 DIHED = 5393.7851 1-4 NB = 1800.9284 1-4 EEL = 24335.2071 VDWAALS = 52443.4472 EELEC = -485345.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 357758.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318018.0530 EKtot = 78001.7323 EPtot = -396019.7853 BOND = 1364.9668 ANGLE = 3684.0493 DIHED = 5398.8272 1-4 NB = 1809.2404 1-4 EEL = 24328.0150 VDWAALS = 52422.7449 EELEC = -485027.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 357759.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318018.0119 EKtot = 78109.3458 EPtot = -396127.3577 BOND = 1377.1670 ANGLE = 3658.0072 DIHED = 5373.7252 1-4 NB = 1802.3490 1-4 EEL = 24309.9746 VDWAALS = 52768.1516 EELEC = -485416.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 357760.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318017.8951 EKtot = 77875.7790 EPtot = -395893.6741 BOND = 1409.3296 ANGLE = 3662.9488 DIHED = 5361.7336 1-4 NB = 1830.2249 1-4 EEL = 24370.3633 VDWAALS = 52626.3651 EELEC = -485154.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 357761.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318017.1585 EKtot = 78193.3431 EPtot = -396210.5016 BOND = 1427.3242 ANGLE = 3648.5908 DIHED = 5375.2552 1-4 NB = 1784.8448 1-4 EEL = 24309.8177 VDWAALS = 52702.8553 EELEC = -485459.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 357762.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318018.9420 EKtot = 78097.5182 EPtot = -396116.4602 BOND = 1330.7451 ANGLE = 3676.1451 DIHED = 5389.7454 1-4 NB = 1799.3272 1-4 EEL = 24342.0474 VDWAALS = 52458.4843 EELEC = -485112.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 357763.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318018.3264 EKtot = 78151.1112 EPtot = -396169.4376 BOND = 1408.0061 ANGLE = 3671.4489 DIHED = 5414.5075 1-4 NB = 1767.3960 1-4 EEL = 24260.7207 VDWAALS = 52364.8349 EELEC = -485056.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 357764.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318017.1274 EKtot = 78554.0643 EPtot = -396571.1916 BOND = 1355.7535 ANGLE = 3624.4275 DIHED = 5398.7427 1-4 NB = 1822.6759 1-4 EEL = 24391.4128 VDWAALS = 52158.1142 EELEC = -485322.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 357765.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318016.9009 EKtot = 77844.8208 EPtot = -395861.7217 BOND = 1373.0535 ANGLE = 3685.3738 DIHED = 5410.8029 1-4 NB = 1786.9993 1-4 EEL = 24321.3161 VDWAALS = 52356.9688 EELEC = -484796.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 357766.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318017.2627 EKtot = 78047.4331 EPtot = -396064.6958 BOND = 1381.3854 ANGLE = 3684.5659 DIHED = 5385.2243 1-4 NB = 1815.6012 1-4 EEL = 24353.0286 VDWAALS = 52117.6407 EELEC = -484802.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 357767.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318017.3797 EKtot = 78153.3120 EPtot = -396170.6917 BOND = 1401.9030 ANGLE = 3685.5845 DIHED = 5396.7897 1-4 NB = 1786.7838 1-4 EEL = 24369.1225 VDWAALS = 52410.6888 EELEC = -485221.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 357768.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318017.6020 EKtot = 78193.3113 EPtot = -396210.9133 BOND = 1393.8600 ANGLE = 3700.5537 DIHED = 5387.8436 1-4 NB = 1786.3078 1-4 EEL = 24291.5978 VDWAALS = 52175.5474 EELEC = -484946.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 357769.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318019.0738 EKtot = 78000.1472 EPtot = -396019.2210 BOND = 1413.0167 ANGLE = 3645.7167 DIHED = 5391.2160 1-4 NB = 1794.4148 1-4 EEL = 24331.8656 VDWAALS = 52925.0507 EELEC = -485520.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 357770.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318018.1142 EKtot = 77905.7177 EPtot = -395923.8319 BOND = 1408.0864 ANGLE = 3675.0339 DIHED = 5359.2730 1-4 NB = 1811.1151 1-4 EEL = 24306.4861 VDWAALS = 52204.7684 EELEC = -484688.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 357771.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318018.7749 EKtot = 77954.8219 EPtot = -395973.5968 BOND = 1366.7985 ANGLE = 3646.4910 DIHED = 5343.7244 1-4 NB = 1814.4157 1-4 EEL = 24366.5759 VDWAALS = 52402.1907 EELEC = -484913.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 357772.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318017.5082 EKtot = 78142.6955 EPtot = -396160.2037 BOND = 1382.9648 ANGLE = 3651.2944 DIHED = 5399.4878 1-4 NB = 1787.6188 1-4 EEL = 24331.7695 VDWAALS = 52631.2137 EELEC = -485344.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 357773.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318017.4331 EKtot = 78124.0063 EPtot = -396141.4394 BOND = 1391.0476 ANGLE = 3719.3176 DIHED = 5382.6038 1-4 NB = 1786.5620 1-4 EEL = 24300.3918 VDWAALS = 52425.8601 EELEC = -485147.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 357774.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318018.7559 EKtot = 78458.0825 EPtot = -396476.8385 BOND = 1425.4543 ANGLE = 3704.5722 DIHED = 5379.3566 1-4 NB = 1775.6589 1-4 EEL = 24312.0730 VDWAALS = 52577.4147 EELEC = -485651.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 357775.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318019.6157 EKtot = 78152.4103 EPtot = -396172.0260 BOND = 1434.9352 ANGLE = 3696.3441 DIHED = 5358.3625 1-4 NB = 1798.0804 1-4 EEL = 24404.8301 VDWAALS = 52266.9395 EELEC = -485131.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 357776.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318018.4291 EKtot = 78058.9899 EPtot = -396077.4190 BOND = 1365.7168 ANGLE = 3737.1079 DIHED = 5365.9281 1-4 NB = 1833.3652 1-4 EEL = 24374.6321 VDWAALS = 52492.9955 EELEC = -485247.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 357777.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318019.2571 EKtot = 78117.6339 EPtot = -396136.8910 BOND = 1374.7344 ANGLE = 3710.4796 DIHED = 5367.4011 1-4 NB = 1804.0258 1-4 EEL = 24337.6902 VDWAALS = 52708.8369 EELEC = -485440.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 357778.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318017.6807 EKtot = 77971.9071 EPtot = -395989.5878 BOND = 1407.4714 ANGLE = 3688.0450 DIHED = 5393.7994 1-4 NB = 1835.4219 1-4 EEL = 24363.6287 VDWAALS = 52485.2457 EELEC = -485163.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 357779.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318019.7450 EKtot = 78489.5061 EPtot = -396509.2511 BOND = 1354.1375 ANGLE = 3621.8818 DIHED = 5364.0908 1-4 NB = 1794.6852 1-4 EEL = 24416.1880 VDWAALS = 52606.8110 EELEC = -485667.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 357780.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318017.6791 EKtot = 77940.1691 EPtot = -395957.8482 BOND = 1362.4852 ANGLE = 3701.1368 DIHED = 5395.1246 1-4 NB = 1792.7593 1-4 EEL = 24402.9630 VDWAALS = 52339.4547 EELEC = -484951.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 357781.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318017.3836 EKtot = 78130.4551 EPtot = -396147.8387 BOND = 1427.1581 ANGLE = 3721.8799 DIHED = 5393.8688 1-4 NB = 1778.1951 1-4 EEL = 24300.3106 VDWAALS = 52275.6780 EELEC = -485044.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 357782.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318017.7408 EKtot = 78218.6088 EPtot = -396236.3497 BOND = 1421.8606 ANGLE = 3753.2748 DIHED = 5428.5368 1-4 NB = 1747.9519 1-4 EEL = 24294.3232 VDWAALS = 52956.8436 EELEC = -485839.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 357783.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318018.5816 EKtot = 78093.6520 EPtot = -396112.2336 BOND = 1371.6314 ANGLE = 3752.1556 DIHED = 5423.9723 1-4 NB = 1793.3634 1-4 EEL = 24382.7490 VDWAALS = 52391.5189 EELEC = -485227.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 357784.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318017.7049 EKtot = 78019.1830 EPtot = -396036.8878 BOND = 1447.0000 ANGLE = 3675.8694 DIHED = 5390.6312 1-4 NB = 1784.5060 1-4 EEL = 24356.5710 VDWAALS = 52414.8423 EELEC = -485106.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 357785.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318018.6752 EKtot = 78162.8836 EPtot = -396181.5588 BOND = 1359.6418 ANGLE = 3685.0775 DIHED = 5386.0804 1-4 NB = 1803.0736 1-4 EEL = 24437.0027 VDWAALS = 52493.6067 EELEC = -485346.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 357786.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318017.1270 EKtot = 77723.4201 EPtot = -395740.5471 BOND = 1424.5555 ANGLE = 3799.7830 DIHED = 5347.4206 1-4 NB = 1780.3271 1-4 EEL = 24312.8598 VDWAALS = 52518.6689 EELEC = -484924.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 357787.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318018.9226 EKtot = 78045.1895 EPtot = -396064.1121 BOND = 1396.0611 ANGLE = 3698.5267 DIHED = 5374.8054 1-4 NB = 1783.6785 1-4 EEL = 24318.7416 VDWAALS = 52761.5027 EELEC = -485397.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 357788.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318018.2655 EKtot = 78142.5838 EPtot = -396160.8493 BOND = 1423.8610 ANGLE = 3680.5258 DIHED = 5403.3233 1-4 NB = 1798.4434 1-4 EEL = 24315.3206 VDWAALS = 52597.9880 EELEC = -485380.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 357789.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318020.1025 EKtot = 78141.9702 EPtot = -396162.0728 BOND = 1354.7534 ANGLE = 3611.9919 DIHED = 5431.6816 1-4 NB = 1820.8594 1-4 EEL = 24477.2357 VDWAALS = 52624.6870 EELEC = -485483.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 357790.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318018.2981 EKtot = 78110.2842 EPtot = -396128.5822 BOND = 1417.7448 ANGLE = 3664.3317 DIHED = 5335.0785 1-4 NB = 1793.2429 1-4 EEL = 24322.9801 VDWAALS = 52263.9447 EELEC = -484925.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 357791.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318020.9060 EKtot = 78474.7903 EPtot = -396495.6962 BOND = 1398.0180 ANGLE = 3705.3425 DIHED = 5374.6633 1-4 NB = 1777.1259 1-4 EEL = 24315.1998 VDWAALS = 52286.9734 EELEC = -485353.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 357792.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318018.3469 EKtot = 78203.0502 EPtot = -396221.3971 BOND = 1460.6070 ANGLE = 3716.4386 DIHED = 5425.2837 1-4 NB = 1792.5323 1-4 EEL = 24330.8082 VDWAALS = 52443.8885 EELEC = -485390.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 357793.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318018.7896 EKtot = 78241.8352 EPtot = -396260.6248 BOND = 1373.4537 ANGLE = 3737.6908 DIHED = 5371.2568 1-4 NB = 1780.0506 1-4 EEL = 24352.8574 VDWAALS = 53058.2992 EELEC = -485934.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 357794.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318018.9049 EKtot = 78189.0737 EPtot = -396207.9787 BOND = 1393.8690 ANGLE = 3687.1770 DIHED = 5364.4811 1-4 NB = 1802.1871 1-4 EEL = 24312.6532 VDWAALS = 52599.6880 EELEC = -485368.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 357795.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318018.1549 EKtot = 78302.5765 EPtot = -396320.7314 BOND = 1354.4041 ANGLE = 3733.6129 DIHED = 5368.4389 1-4 NB = 1774.5428 1-4 EEL = 24401.1466 VDWAALS = 52769.1859 EELEC = -485722.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 357796.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318019.3808 EKtot = 78257.8236 EPtot = -396277.2044 BOND = 1407.7619 ANGLE = 3647.7233 DIHED = 5383.3701 1-4 NB = 1781.8260 1-4 EEL = 24358.4145 VDWAALS = 52665.8250 EELEC = -485522.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 357797.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318017.5599 EKtot = 78129.5452 EPtot = -396147.1051 BOND = 1371.8672 ANGLE = 3749.2820 DIHED = 5360.7797 1-4 NB = 1801.9045 1-4 EEL = 24392.8340 VDWAALS = 52380.2820 EELEC = -485204.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 357798.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318017.1162 EKtot = 77918.4027 EPtot = -395935.5189 BOND = 1388.0791 ANGLE = 3688.4644 DIHED = 5371.0565 1-4 NB = 1808.0450 1-4 EEL = 24331.7298 VDWAALS = 52531.5941 EELEC = -485054.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 357799.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318019.0978 EKtot = 78195.9586 EPtot = -396215.0563 BOND = 1378.5340 ANGLE = 3695.4154 DIHED = 5397.2726 1-4 NB = 1784.9467 1-4 EEL = 24379.3235 VDWAALS = 51999.7274 EELEC = -484850.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 357800.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318017.7788 EKtot = 78205.3292 EPtot = -396223.1080 BOND = 1375.9110 ANGLE = 3725.4308 DIHED = 5365.9080 1-4 NB = 1774.5848 1-4 EEL = 24357.1770 VDWAALS = 52633.4613 EELEC = -485455.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-06 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 357800.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318019.6163 EKtot = 78145.4058 EPtot = -396165.0221 BOND = 1391.3719 ANGLE = 3696.6960 DIHED = 5382.2216 1-4 NB = 1793.4965 1-4 EEL = 24328.1480 VDWAALS = 52419.2935 EELEC = -485176.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 357800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 1.2004 EKtot = 171.1989 EPtot = 171.5109 BOND = 30.3118 ANGLE = 45.7461 DIHED = 24.4533 1-4 NB = 18.2404 1-4 EEL = 43.3689 VDWAALS = 288.6602 EELEC = 358.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.3070 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8843.62 30.39 | Nonbond 19537.26 67.14 | Bond 3.63 0.01 | Angle 28.86 0.10 | Dihedral 114.66 0.39 | Shake 151.78 0.52 | RunMD 419.58 1.44 | Other 1.21 0.00 | ------------------------------ | Total 29100.60 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 894.79 3.07 | Build List 917.08 3.15 | --------------------------------- | Total 1811.87 6.23 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11375.85 39.09 | Exclude Masked 230.39 0.79 | Other 1245.80 4.28 | --------------------------------- | Total 12852.04 44.16 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 361.41 1.24 | Grid Charges 292.92 1.01 | Scalar Sum 1309.37 4.50 | Gradient Sum 457.94 1.57 | FFT 2394.70 8.23 | --------------------------------- | Total 4816.33 16.55 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.32 0.16 | Image Reassign 10.15 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.54 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 30541.91 seconds | Master Total CPU time: 30542.92 seconds 8.48 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 30625 seconds | Master Total wall time: 30626 seconds 8.51 hours