------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/27/2009 at 12:36:59 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod133.out | INPCRD: 121_1XCK_chainA_apo_prod132.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod133.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod133.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =132050.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 132051.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195658.4046 EKtot = 49884.9992 EPtot = -245543.4039 BOND = 1405.5507 ANGLE = 3706.6068 DIHED = 5420.4404 1-4 NB = 1797.7223 1-4 EEL = 24369.4509 VDWAALS = 30009.9037 EELEC = -312253.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 132052.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195656.0806 EKtot = 49858.6890 EPtot = -245514.7696 BOND = 1408.1014 ANGLE = 3688.5197 DIHED = 5458.6455 1-4 NB = 1796.5758 1-4 EEL = 24425.1254 VDWAALS = 29832.3745 EELEC = -312124.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 132053.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195657.5904 EKtot = 49938.1090 EPtot = -245595.6994 BOND = 1414.6900 ANGLE = 3682.5779 DIHED = 5391.2727 1-4 NB = 1815.5268 1-4 EEL = 24397.7140 VDWAALS = 30150.7609 EELEC = -312448.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 132054.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195657.3413 EKtot = 49864.7163 EPtot = -245522.0576 BOND = 1428.9288 ANGLE = 3708.9831 DIHED = 5415.6078 1-4 NB = 1778.7522 1-4 EEL = 24462.4307 VDWAALS = 29911.4284 EELEC = -312228.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 132055.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195657.1548 EKtot = 49888.6550 EPtot = -245545.8098 BOND = 1351.6838 ANGLE = 3796.5949 DIHED = 5411.8541 1-4 NB = 1816.4786 1-4 EEL = 24414.0141 VDWAALS = 30100.9112 EELEC = -312437.3465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 132056.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195655.9169 EKtot = 49773.9109 EPtot = -245429.8278 BOND = 1401.3865 ANGLE = 3733.3823 DIHED = 5436.3066 1-4 NB = 1807.2226 1-4 EEL = 24466.2821 VDWAALS = 29707.7716 EELEC = -311982.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 132057.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195656.5079 EKtot = 49855.0849 EPtot = -245511.5928 BOND = 1367.4434 ANGLE = 3723.3152 DIHED = 5424.4704 1-4 NB = 1802.1364 1-4 EEL = 24364.9014 VDWAALS = 29981.6193 EELEC = -312175.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 132058.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195658.4047 EKtot = 49817.6988 EPtot = -245476.1035 BOND = 1368.0015 ANGLE = 3712.1527 DIHED = 5410.5905 1-4 NB = 1791.9691 1-4 EEL = 24389.7583 VDWAALS = 29902.7591 EELEC = -312051.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 132059.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195659.7027 EKtot = 50038.7514 EPtot = -245698.4542 BOND = 1373.3111 ANGLE = 3708.2209 DIHED = 5373.7921 1-4 NB = 1795.0391 1-4 EEL = 24486.6991 VDWAALS = 30379.4117 EELEC = -312814.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 132060.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195658.8158 EKtot = 50074.3852 EPtot = -245733.2010 BOND = 1464.2689 ANGLE = 3723.9866 DIHED = 5396.6522 1-4 NB = 1785.1751 1-4 EEL = 24421.4785 VDWAALS = 30102.1044 EELEC = -312626.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 132061.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195658.6401 EKtot = 50209.4803 EPtot = -245868.1205 BOND = 1354.0449 ANGLE = 3724.0648 DIHED = 5357.2004 1-4 NB = 1806.2295 1-4 EEL = 24417.5497 VDWAALS = 30112.6834 EELEC = -312639.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 132062.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195658.9018 EKtot = 49971.1600 EPtot = -245630.0618 BOND = 1402.9841 ANGLE = 3706.8734 DIHED = 5410.9610 1-4 NB = 1807.8266 1-4 EEL = 24336.4643 VDWAALS = 29963.5890 EELEC = -312258.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 132063.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195657.9126 EKtot = 49997.1942 EPtot = -245655.1068 BOND = 1410.6692 ANGLE = 3673.1385 DIHED = 5384.9435 1-4 NB = 1818.9702 1-4 EEL = 24479.4016 VDWAALS = 29758.5935 EELEC = -312180.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 132064.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195658.1665 EKtot = 50068.3103 EPtot = -245726.4768 BOND = 1440.1815 ANGLE = 3680.4337 DIHED = 5458.1972 1-4 NB = 1767.6869 1-4 EEL = 24384.4566 VDWAALS = 29494.1996 EELEC = -311951.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 132065.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195659.0162 EKtot = 49981.2624 EPtot = -245640.2786 BOND = 1418.0001 ANGLE = 3693.4502 DIHED = 5401.9165 1-4 NB = 1777.2777 1-4 EEL = 24414.8569 VDWAALS = 30043.3900 EELEC = -312389.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 132066.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195656.9360 EKtot = 49761.6260 EPtot = -245418.5620 BOND = 1419.8009 ANGLE = 3758.4780 DIHED = 5411.6312 1-4 NB = 1803.3979 1-4 EEL = 24377.8902 VDWAALS = 30094.9130 EELEC = -312284.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 132067.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195657.7582 EKtot = 49740.8877 EPtot = -245398.6459 BOND = 1425.8794 ANGLE = 3701.9277 DIHED = 5415.3134 1-4 NB = 1778.5526 1-4 EEL = 24421.3035 VDWAALS = 30009.5156 EELEC = -312151.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 132068.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195656.7215 EKtot = 50065.6580 EPtot = -245722.3795 BOND = 1384.7751 ANGLE = 3710.6609 DIHED = 5431.7071 1-4 NB = 1793.7528 1-4 EEL = 24435.1003 VDWAALS = 30296.1265 EELEC = -312774.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 132069.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195655.8730 EKtot = 49770.1408 EPtot = -245426.0138 BOND = 1378.2767 ANGLE = 3761.6409 DIHED = 5412.8963 1-4 NB = 1800.3162 1-4 EEL = 24384.3501 VDWAALS = 30027.6579 EELEC = -312191.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 132070.000 TEMP(K) = 299.25 PRESS = 0.0 Etot = -195656.6616 EKtot = 49344.9855 EPtot = -245001.6471 BOND = 1437.1907 ANGLE = 3703.7501 DIHED = 5414.2484 1-4 NB = 1806.7628 1-4 EEL = 24420.2397 VDWAALS = 29469.8542 EELEC = -311253.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 132071.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195656.7834 EKtot = 49805.0233 EPtot = -245461.8067 BOND = 1396.9851 ANGLE = 3762.2723 DIHED = 5394.1986 1-4 NB = 1786.1831 1-4 EEL = 24416.4627 VDWAALS = 29948.7329 EELEC = -312166.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 132072.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195656.9884 EKtot = 49704.5318 EPtot = -245361.5202 BOND = 1446.4935 ANGLE = 3724.6571 DIHED = 5420.6438 1-4 NB = 1770.9439 1-4 EEL = 24365.8407 VDWAALS = 29779.4268 EELEC = -311869.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 132073.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195658.3929 EKtot = 49793.1811 EPtot = -245451.5741 BOND = 1367.3818 ANGLE = 3683.6847 DIHED = 5401.5390 1-4 NB = 1788.3706 1-4 EEL = 24478.0536 VDWAALS = 29942.3400 EELEC = -312112.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 132074.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195657.4287 EKtot = 49830.9918 EPtot = -245488.4204 BOND = 1420.2200 ANGLE = 3675.3484 DIHED = 5406.1668 1-4 NB = 1767.4732 1-4 EEL = 24377.6650 VDWAALS = 30366.7789 EELEC = -312502.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 132075.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195657.4269 EKtot = 49880.4447 EPtot = -245537.8716 BOND = 1371.7234 ANGLE = 3781.4019 DIHED = 5441.7894 1-4 NB = 1781.2745 1-4 EEL = 24428.9420 VDWAALS = 29420.7367 EELEC = -311763.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 132076.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195658.0719 EKtot = 49791.1302 EPtot = -245449.2021 BOND = 1368.8568 ANGLE = 3641.9772 DIHED = 5410.5278 1-4 NB = 1805.2291 1-4 EEL = 24361.1261 VDWAALS = 29941.8312 EELEC = -311978.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 132077.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195657.3984 EKtot = 49784.8494 EPtot = -245442.2478 BOND = 1410.5970 ANGLE = 3703.9598 DIHED = 5402.3993 1-4 NB = 1790.9636 1-4 EEL = 24403.7333 VDWAALS = 29703.6725 EELEC = -311857.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 132078.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195656.6056 EKtot = 49751.6409 EPtot = -245408.2465 BOND = 1441.9292 ANGLE = 3671.4183 DIHED = 5444.5229 1-4 NB = 1790.3798 1-4 EEL = 24404.1108 VDWAALS = 29959.6062 EELEC = -312120.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 132079.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195657.8500 EKtot = 49807.5250 EPtot = -245465.3749 BOND = 1444.6125 ANGLE = 3658.9098 DIHED = 5445.1449 1-4 NB = 1795.9715 1-4 EEL = 24400.5359 VDWAALS = 29760.0727 EELEC = -311970.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 132080.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195659.4786 EKtot = 49743.6335 EPtot = -245403.1121 BOND = 1365.9270 ANGLE = 3724.8904 DIHED = 5398.8952 1-4 NB = 1805.8571 1-4 EEL = 24379.6655 VDWAALS = 29766.1795 EELEC = -311844.5268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 132081.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195657.9572 EKtot = 49791.3493 EPtot = -245449.3065 BOND = 1384.9861 ANGLE = 3791.5462 DIHED = 5432.3162 1-4 NB = 1782.4953 1-4 EEL = 24393.8519 VDWAALS = 30057.6047 EELEC = -312292.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 132082.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195657.5587 EKtot = 49984.4758 EPtot = -245642.0345 BOND = 1361.5362 ANGLE = 3736.5115 DIHED = 5384.0031 1-4 NB = 1814.5616 1-4 EEL = 24462.8524 VDWAALS = 29541.9386 EELEC = -311943.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 132083.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195657.6546 EKtot = 49841.9768 EPtot = -245499.6313 BOND = 1452.4153 ANGLE = 3665.1868 DIHED = 5442.7020 1-4 NB = 1763.6770 1-4 EEL = 24351.5247 VDWAALS = 30025.0555 EELEC = -312200.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 132084.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195658.2377 EKtot = 49915.9855 EPtot = -245574.2231 BOND = 1390.6345 ANGLE = 3727.4963 DIHED = 5418.9413 1-4 NB = 1784.8076 1-4 EEL = 24403.9505 VDWAALS = 29876.4301 EELEC = -312176.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 132085.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195657.9307 EKtot = 49925.7906 EPtot = -245583.7213 BOND = 1382.5459 ANGLE = 3748.8378 DIHED = 5431.1868 1-4 NB = 1761.8776 1-4 EEL = 24396.0521 VDWAALS = 30122.9413 EELEC = -312427.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 132086.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195656.3124 EKtot = 49711.0787 EPtot = -245367.3910 BOND = 1370.5339 ANGLE = 3705.4729 DIHED = 5450.5221 1-4 NB = 1779.3367 1-4 EEL = 24415.9578 VDWAALS = 29706.3266 EELEC = -311795.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 132087.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195656.2901 EKtot = 49760.0095 EPtot = -245416.2996 BOND = 1405.8177 ANGLE = 3660.4834 DIHED = 5403.6435 1-4 NB = 1768.2545 1-4 EEL = 24319.7595 VDWAALS = 30110.2059 EELEC = -312084.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 132088.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195658.9325 EKtot = 49918.8468 EPtot = -245577.7792 BOND = 1379.9408 ANGLE = 3641.2641 DIHED = 5434.5122 1-4 NB = 1795.6742 1-4 EEL = 24452.7441 VDWAALS = 29740.5897 EELEC = -312022.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 132089.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195656.3049 EKtot = 50048.7086 EPtot = -245705.0135 BOND = 1397.1233 ANGLE = 3698.4177 DIHED = 5395.0105 1-4 NB = 1770.3522 1-4 EEL = 24444.4246 VDWAALS = 30254.0971 EELEC = -312664.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 132090.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195656.9642 EKtot = 49650.4486 EPtot = -245307.4128 BOND = 1384.5096 ANGLE = 3733.2158 DIHED = 5455.6348 1-4 NB = 1793.3479 1-4 EEL = 24453.0545 VDWAALS = 29465.1951 EELEC = -311592.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 132091.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195658.6625 EKtot = 49806.7490 EPtot = -245465.4115 BOND = 1395.4392 ANGLE = 3733.7117 DIHED = 5387.4027 1-4 NB = 1800.6872 1-4 EEL = 24385.4367 VDWAALS = 29912.5461 EELEC = -312080.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 132092.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195658.1274 EKtot = 49869.5137 EPtot = -245527.6411 BOND = 1375.0831 ANGLE = 3689.1124 DIHED = 5426.9620 1-4 NB = 1766.1743 1-4 EEL = 24343.9218 VDWAALS = 29971.5009 EELEC = -312100.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 132093.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195658.0866 EKtot = 50072.1338 EPtot = -245730.2204 BOND = 1398.4831 ANGLE = 3683.3880 DIHED = 5429.9660 1-4 NB = 1793.1440 1-4 EEL = 24369.7578 VDWAALS = 29919.3113 EELEC = -312324.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 132094.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195658.3546 EKtot = 49903.9896 EPtot = -245562.3443 BOND = 1435.4953 ANGLE = 3681.7236 DIHED = 5400.3324 1-4 NB = 1789.5226 1-4 EEL = 24488.7041 VDWAALS = 29752.3996 EELEC = -312110.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 132095.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195656.6296 EKtot = 50023.2541 EPtot = -245679.8837 BOND = 1425.7417 ANGLE = 3724.6124 DIHED = 5384.7715 1-4 NB = 1791.6886 1-4 EEL = 24365.0822 VDWAALS = 30211.5206 EELEC = -312583.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 132096.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195656.2900 EKtot = 49965.4029 EPtot = -245621.6930 BOND = 1383.0727 ANGLE = 3683.4971 DIHED = 5379.7806 1-4 NB = 1770.2512 1-4 EEL = 24489.5530 VDWAALS = 29746.1718 EELEC = -312074.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 132097.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195656.3277 EKtot = 49626.2356 EPtot = -245282.5633 BOND = 1386.6639 ANGLE = 3684.3026 DIHED = 5400.8458 1-4 NB = 1779.4605 1-4 EEL = 24403.8700 VDWAALS = 29662.3159 EELEC = -311600.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 132098.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195657.8420 EKtot = 49984.5455 EPtot = -245642.3876 BOND = 1402.0676 ANGLE = 3667.5818 DIHED = 5411.0398 1-4 NB = 1769.7547 1-4 EEL = 24396.1584 VDWAALS = 29767.1038 EELEC = -312056.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 132099.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195655.2206 EKtot = 50048.0473 EPtot = -245703.2679 BOND = 1366.1151 ANGLE = 3684.0777 DIHED = 5371.6532 1-4 NB = 1798.0408 1-4 EEL = 24402.8131 VDWAALS = 30002.0189 EELEC = -312327.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 132100.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195657.9351 EKtot = 49812.3775 EPtot = -245470.3127 BOND = 1340.5717 ANGLE = 3694.9655 DIHED = 5411.6912 1-4 NB = 1798.0212 1-4 EEL = 24395.7107 VDWAALS = 30145.2412 EELEC = -312256.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 132101.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195658.3456 EKtot = 49784.5965 EPtot = -245442.9421 BOND = 1389.1280 ANGLE = 3678.0455 DIHED = 5420.2641 1-4 NB = 1812.5048 1-4 EEL = 24453.8402 VDWAALS = 30232.1096 EELEC = -312428.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 132102.000 TEMP(K) = 304.72 PRESS = 0.0 Etot = -195658.0096 EKtot = 50247.8237 EPtot = -245905.8333 BOND = 1385.5965 ANGLE = 3602.9574 DIHED = 5399.5391 1-4 NB = 1760.2165 1-4 EEL = 24391.4381 VDWAALS = 30093.4850 EELEC = -312539.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 132103.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195657.3748 EKtot = 50021.6577 EPtot = -245679.0325 BOND = 1354.7089 ANGLE = 3671.7150 DIHED = 5428.0546 1-4 NB = 1786.7118 1-4 EEL = 24444.3288 VDWAALS = 29894.0436 EELEC = -312258.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 132104.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195657.9817 EKtot = 50074.8015 EPtot = -245732.7832 BOND = 1411.2650 ANGLE = 3623.3584 DIHED = 5406.3574 1-4 NB = 1814.1720 1-4 EEL = 24383.9398 VDWAALS = 30147.6273 EELEC = -312519.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 132105.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195659.1987 EKtot = 49937.7961 EPtot = -245596.9947 BOND = 1434.6365 ANGLE = 3591.8670 DIHED = 5378.3091 1-4 NB = 1757.7609 1-4 EEL = 24386.9036 VDWAALS = 29691.6159 EELEC = -311838.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 132106.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195658.1912 EKtot = 49978.1778 EPtot = -245636.3690 BOND = 1397.4349 ANGLE = 3636.6946 DIHED = 5380.8033 1-4 NB = 1797.6120 1-4 EEL = 24472.5497 VDWAALS = 29799.8082 EELEC = -312121.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 132107.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195658.3246 EKtot = 49718.6168 EPtot = -245376.9415 BOND = 1353.7707 ANGLE = 3682.7574 DIHED = 5382.6547 1-4 NB = 1818.5544 1-4 EEL = 24498.0277 VDWAALS = 29784.5286 EELEC = -311897.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 132108.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195656.3964 EKtot = 49694.7851 EPtot = -245351.1815 BOND = 1413.6776 ANGLE = 3658.0364 DIHED = 5420.5473 1-4 NB = 1764.7570 1-4 EEL = 24409.2477 VDWAALS = 29739.9486 EELEC = -311757.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 132109.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195657.8303 EKtot = 49727.4892 EPtot = -245385.3195 BOND = 1363.9840 ANGLE = 3664.2810 DIHED = 5413.7767 1-4 NB = 1838.0997 1-4 EEL = 24520.6571 VDWAALS = 29727.5474 EELEC = -311913.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 132110.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195657.8857 EKtot = 49862.0208 EPtot = -245519.9065 BOND = 1385.3545 ANGLE = 3654.1273 DIHED = 5392.6859 1-4 NB = 1817.0765 1-4 EEL = 24443.7722 VDWAALS = 30043.9745 EELEC = -312256.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 132111.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195656.4524 EKtot = 50097.0366 EPtot = -245753.4890 BOND = 1410.6421 ANGLE = 3631.9826 DIHED = 5403.8302 1-4 NB = 1811.5337 1-4 EEL = 24427.2314 VDWAALS = 29730.3576 EELEC = -312169.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 132112.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195656.7194 EKtot = 49701.8867 EPtot = -245358.6061 BOND = 1385.1571 ANGLE = 3658.7755 DIHED = 5400.7435 1-4 NB = 1781.7724 1-4 EEL = 24418.7179 VDWAALS = 29789.2097 EELEC = -311792.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 132113.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195656.5418 EKtot = 49637.5963 EPtot = -245294.1381 BOND = 1390.3105 ANGLE = 3646.4888 DIHED = 5379.1459 1-4 NB = 1796.5849 1-4 EEL = 24435.6587 VDWAALS = 30149.0701 EELEC = -312091.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 132114.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195656.4994 EKtot = 49682.3663 EPtot = -245338.8658 BOND = 1405.8564 ANGLE = 3684.4541 DIHED = 5425.4442 1-4 NB = 1787.0949 1-4 EEL = 24383.4240 VDWAALS = 30138.0089 EELEC = -312163.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 132115.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195655.6976 EKtot = 49882.1610 EPtot = -245537.8586 BOND = 1421.9280 ANGLE = 3719.1092 DIHED = 5369.8995 1-4 NB = 1775.0077 1-4 EEL = 24397.7259 VDWAALS = 30127.6450 EELEC = -312349.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 132116.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195657.1401 EKtot = 49877.0765 EPtot = -245534.2166 BOND = 1413.9307 ANGLE = 3735.0768 DIHED = 5382.9575 1-4 NB = 1766.6755 1-4 EEL = 24330.0859 VDWAALS = 29235.6348 EELEC = -311398.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 132117.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195656.9048 EKtot = 49671.4996 EPtot = -245328.4043 BOND = 1401.7992 ANGLE = 3750.3133 DIHED = 5375.9209 1-4 NB = 1786.6461 1-4 EEL = 24388.4972 VDWAALS = 29910.2776 EELEC = -311941.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 132118.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195657.3125 EKtot = 49786.5986 EPtot = -245443.9111 BOND = 1396.8037 ANGLE = 3731.8574 DIHED = 5424.6609 1-4 NB = 1794.8706 1-4 EEL = 24373.1456 VDWAALS = 29944.4092 EELEC = -312109.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 132119.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195658.7805 EKtot = 50041.2279 EPtot = -245700.0084 BOND = 1412.6044 ANGLE = 3727.2223 DIHED = 5447.1684 1-4 NB = 1781.1561 1-4 EEL = 24436.8084 VDWAALS = 30172.7549 EELEC = -312677.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 132120.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195656.1388 EKtot = 49829.7215 EPtot = -245485.8603 BOND = 1436.9652 ANGLE = 3666.7955 DIHED = 5436.4039 1-4 NB = 1819.2516 1-4 EEL = 24397.4308 VDWAALS = 30060.1777 EELEC = -312302.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 132121.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195657.3908 EKtot = 49920.3841 EPtot = -245577.7750 BOND = 1477.0854 ANGLE = 3649.7004 DIHED = 5392.0111 1-4 NB = 1769.6668 1-4 EEL = 24394.5686 VDWAALS = 29731.7924 EELEC = -311992.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 132122.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -195656.3529 EKtot = 49557.4837 EPtot = -245213.8366 BOND = 1423.5308 ANGLE = 3685.2265 DIHED = 5408.8258 1-4 NB = 1793.0535 1-4 EEL = 24443.6794 VDWAALS = 29705.6138 EELEC = -311673.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 132123.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195658.3358 EKtot = 49759.9747 EPtot = -245418.3105 BOND = 1408.7624 ANGLE = 3748.2800 DIHED = 5398.1749 1-4 NB = 1788.0571 1-4 EEL = 24410.3345 VDWAALS = 29857.5703 EELEC = -312029.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 132124.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195657.6332 EKtot = 50036.2320 EPtot = -245693.8652 BOND = 1407.4227 ANGLE = 3662.6306 DIHED = 5366.5621 1-4 NB = 1770.6087 1-4 EEL = 24404.9509 VDWAALS = 29792.6707 EELEC = -312098.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 132125.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195658.6474 EKtot = 49854.8579 EPtot = -245513.5053 BOND = 1369.7648 ANGLE = 3673.6473 DIHED = 5392.4085 1-4 NB = 1818.4658 1-4 EEL = 24369.2402 VDWAALS = 29972.9156 EELEC = -312109.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 132126.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195656.8362 EKtot = 50097.6641 EPtot = -245754.5002 BOND = 1424.9899 ANGLE = 3727.1774 DIHED = 5434.5513 1-4 NB = 1769.6775 1-4 EEL = 24356.9251 VDWAALS = 29665.5861 EELEC = -312133.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 132127.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195656.1834 EKtot = 49788.1706 EPtot = -245444.3540 BOND = 1379.4162 ANGLE = 3697.6334 DIHED = 5411.6371 1-4 NB = 1797.5851 1-4 EEL = 24480.8415 VDWAALS = 29854.9050 EELEC = -312066.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 132128.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195656.7746 EKtot = 50068.4873 EPtot = -245725.2618 BOND = 1362.6504 ANGLE = 3673.2557 DIHED = 5395.1479 1-4 NB = 1805.6209 1-4 EEL = 24475.7895 VDWAALS = 30260.2102 EELEC = -312697.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 132129.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195654.9692 EKtot = 49955.1905 EPtot = -245610.1597 BOND = 1416.7669 ANGLE = 3670.5346 DIHED = 5417.2120 1-4 NB = 1808.6749 1-4 EEL = 24447.7844 VDWAALS = 30272.7825 EELEC = -312643.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 132130.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195659.0114 EKtot = 50043.2932 EPtot = -245702.3047 BOND = 1388.0273 ANGLE = 3673.5376 DIHED = 5396.0649 1-4 NB = 1767.0936 1-4 EEL = 24412.5251 VDWAALS = 29834.5113 EELEC = -312174.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 132131.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -195656.5541 EKtot = 49567.3858 EPtot = -245223.9399 BOND = 1438.3941 ANGLE = 3692.2259 DIHED = 5413.9591 1-4 NB = 1788.1596 1-4 EEL = 24370.2102 VDWAALS = 29861.8558 EELEC = -311788.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 132132.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195658.2145 EKtot = 49960.1352 EPtot = -245618.3498 BOND = 1384.3251 ANGLE = 3602.6329 DIHED = 5387.3514 1-4 NB = 1816.8425 1-4 EEL = 24450.3340 VDWAALS = 30270.3551 EELEC = -312530.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 132133.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -195655.1279 EKtot = 49623.2621 EPtot = -245278.3899 BOND = 1430.5849 ANGLE = 3741.1958 DIHED = 5380.2192 1-4 NB = 1794.2811 1-4 EEL = 24402.1479 VDWAALS = 29903.4937 EELEC = -311930.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 132134.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195657.8872 EKtot = 49802.7082 EPtot = -245460.5955 BOND = 1403.0916 ANGLE = 3658.9059 DIHED = 5379.5529 1-4 NB = 1770.5730 1-4 EEL = 24351.0824 VDWAALS = 29882.8077 EELEC = -311906.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 132135.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195658.0953 EKtot = 49829.9567 EPtot = -245488.0520 BOND = 1406.3113 ANGLE = 3657.8088 DIHED = 5391.9452 1-4 NB = 1796.3663 1-4 EEL = 24380.2945 VDWAALS = 29716.5989 EELEC = -311837.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 132136.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195657.5641 EKtot = 49951.1165 EPtot = -245608.6807 BOND = 1400.3690 ANGLE = 3731.1496 DIHED = 5441.1276 1-4 NB = 1767.3298 1-4 EEL = 24312.1702 VDWAALS = 29962.9979 EELEC = -312223.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 132137.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195656.1228 EKtot = 49994.1019 EPtot = -245650.2247 BOND = 1342.0611 ANGLE = 3732.4746 DIHED = 5384.1096 1-4 NB = 1818.8847 1-4 EEL = 24375.4497 VDWAALS = 29839.8571 EELEC = -312143.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 132138.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195657.3870 EKtot = 49815.2870 EPtot = -245472.6740 BOND = 1374.4553 ANGLE = 3638.5008 DIHED = 5422.3574 1-4 NB = 1785.5069 1-4 EEL = 24327.2350 VDWAALS = 29910.6795 EELEC = -311931.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 132139.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195657.4000 EKtot = 49953.3453 EPtot = -245610.7453 BOND = 1395.1640 ANGLE = 3626.9289 DIHED = 5438.7095 1-4 NB = 1800.4897 1-4 EEL = 24410.6445 VDWAALS = 29994.4951 EELEC = -312277.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 132140.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195657.2743 EKtot = 49848.6719 EPtot = -245505.9462 BOND = 1426.6120 ANGLE = 3627.3634 DIHED = 5423.4978 1-4 NB = 1758.2451 1-4 EEL = 24397.9426 VDWAALS = 29891.6499 EELEC = -312031.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 132141.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195655.4717 EKtot = 49889.4495 EPtot = -245544.9212 BOND = 1402.0007 ANGLE = 3667.7161 DIHED = 5420.6833 1-4 NB = 1800.6626 1-4 EEL = 24395.3867 VDWAALS = 29724.5478 EELEC = -311955.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 132142.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195656.9703 EKtot = 49865.7880 EPtot = -245522.7583 BOND = 1376.0665 ANGLE = 3634.2660 DIHED = 5408.0337 1-4 NB = 1779.7070 1-4 EEL = 24334.5737 VDWAALS = 29817.3558 EELEC = -311872.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 132143.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195657.3758 EKtot = 49837.0011 EPtot = -245494.3769 BOND = 1386.3532 ANGLE = 3596.8056 DIHED = 5384.2344 1-4 NB = 1813.9281 1-4 EEL = 24428.3316 VDWAALS = 30128.9649 EELEC = -312232.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 132144.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195658.0055 EKtot = 49965.1691 EPtot = -245623.1746 BOND = 1340.9400 ANGLE = 3687.7719 DIHED = 5405.4305 1-4 NB = 1815.3844 1-4 EEL = 24381.7723 VDWAALS = 30062.4352 EELEC = -312316.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 132145.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195657.6081 EKtot = 49782.8334 EPtot = -245440.4415 BOND = 1368.9857 ANGLE = 3620.8517 DIHED = 5441.0634 1-4 NB = 1793.9471 1-4 EEL = 24449.6536 VDWAALS = 29764.4022 EELEC = -311879.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 132146.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195658.2800 EKtot = 49894.1962 EPtot = -245552.4762 BOND = 1367.5627 ANGLE = 3629.3230 DIHED = 5434.1760 1-4 NB = 1802.4292 1-4 EEL = 24419.6527 VDWAALS = 29751.5437 EELEC = -311957.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 132147.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195656.3260 EKtot = 49871.0212 EPtot = -245527.3472 BOND = 1358.7705 ANGLE = 3732.9317 DIHED = 5394.2255 1-4 NB = 1762.6112 1-4 EEL = 24377.5943 VDWAALS = 30171.0474 EELEC = -312324.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 132148.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195655.2345 EKtot = 49795.3261 EPtot = -245450.5606 BOND = 1444.8247 ANGLE = 3652.7040 DIHED = 5400.2151 1-4 NB = 1769.2316 1-4 EEL = 24377.5700 VDWAALS = 29740.0679 EELEC = -311835.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 132149.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195657.4248 EKtot = 49821.6761 EPtot = -245479.1008 BOND = 1381.3859 ANGLE = 3668.8982 DIHED = 5416.0195 1-4 NB = 1809.5342 1-4 EEL = 24433.8354 VDWAALS = 30193.8177 EELEC = -312382.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 132150.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195657.1097 EKtot = 49651.2975 EPtot = -245308.4072 BOND = 1409.8265 ANGLE = 3691.5066 DIHED = 5442.5438 1-4 NB = 1784.0095 1-4 EEL = 24397.4015 VDWAALS = 30018.9589 EELEC = -312052.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 132151.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195657.4503 EKtot = 49766.0137 EPtot = -245423.4640 BOND = 1418.9619 ANGLE = 3600.2422 DIHED = 5439.4994 1-4 NB = 1810.0417 1-4 EEL = 24395.4598 VDWAALS = 29639.5336 EELEC = -311727.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 132152.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195657.3118 EKtot = 49875.7396 EPtot = -245533.0514 BOND = 1382.2876 ANGLE = 3685.7858 DIHED = 5369.6763 1-4 NB = 1812.9614 1-4 EEL = 24465.6977 VDWAALS = 29673.9838 EELEC = -311923.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 132153.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195655.3085 EKtot = 49664.6464 EPtot = -245319.9549 BOND = 1387.5391 ANGLE = 3749.0273 DIHED = 5447.8603 1-4 NB = 1779.8346 1-4 EEL = 24414.7559 VDWAALS = 29518.8058 EELEC = -311617.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 132154.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195657.8746 EKtot = 49745.5312 EPtot = -245403.4058 BOND = 1418.3847 ANGLE = 3721.7447 DIHED = 5409.6206 1-4 NB = 1768.3846 1-4 EEL = 24442.2139 VDWAALS = 29874.5731 EELEC = -312038.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 132155.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195657.5062 EKtot = 49985.2421 EPtot = -245642.7484 BOND = 1391.9811 ANGLE = 3574.5964 DIHED = 5432.8004 1-4 NB = 1819.9272 1-4 EEL = 24429.9923 VDWAALS = 29606.4196 EELEC = -311898.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 132156.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195657.5188 EKtot = 49850.4885 EPtot = -245508.0073 BOND = 1394.8357 ANGLE = 3682.4814 DIHED = 5368.7830 1-4 NB = 1790.5935 1-4 EEL = 24436.9113 VDWAALS = 29292.7411 EELEC = -311474.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 132157.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195658.2479 EKtot = 49661.9461 EPtot = -245320.1940 BOND = 1450.7133 ANGLE = 3629.5530 DIHED = 5437.1648 1-4 NB = 1811.7997 1-4 EEL = 24390.7705 VDWAALS = 29812.5490 EELEC = -311852.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 132158.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195658.5999 EKtot = 49991.8209 EPtot = -245650.4208 BOND = 1456.5785 ANGLE = 3628.1239 DIHED = 5438.9365 1-4 NB = 1758.0547 1-4 EEL = 24418.6330 VDWAALS = 30012.8694 EELEC = -312363.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 132159.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195657.6913 EKtot = 49710.7440 EPtot = -245368.4353 BOND = 1385.6651 ANGLE = 3680.7013 DIHED = 5403.7794 1-4 NB = 1776.8553 1-4 EEL = 24385.1931 VDWAALS = 29461.9709 EELEC = -311462.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 132160.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195657.6163 EKtot = 50057.9423 EPtot = -245715.5586 BOND = 1380.3096 ANGLE = 3738.6262 DIHED = 5460.1803 1-4 NB = 1820.2281 1-4 EEL = 24404.3447 VDWAALS = 29590.4368 EELEC = -312109.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 132161.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195657.7512 EKtot = 49770.7786 EPtot = -245428.5298 BOND = 1388.8499 ANGLE = 3774.5162 DIHED = 5422.5450 1-4 NB = 1804.1694 1-4 EEL = 24401.0130 VDWAALS = 29827.5919 EELEC = -312047.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 132162.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195658.5270 EKtot = 49876.5113 EPtot = -245535.0384 BOND = 1351.9050 ANGLE = 3680.3284 DIHED = 5412.6303 1-4 NB = 1808.2573 1-4 EEL = 24466.5964 VDWAALS = 29788.8357 EELEC = -312043.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 132163.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195657.5388 EKtot = 50030.3493 EPtot = -245687.8881 BOND = 1453.1470 ANGLE = 3642.8653 DIHED = 5371.1826 1-4 NB = 1796.5666 1-4 EEL = 24433.0035 VDWAALS = 30151.9566 EELEC = -312536.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 132164.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195657.0330 EKtot = 49796.6973 EPtot = -245453.7303 BOND = 1382.3319 ANGLE = 3678.0156 DIHED = 5389.9398 1-4 NB = 1800.0726 1-4 EEL = 24395.1751 VDWAALS = 29909.3152 EELEC = -312008.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 132165.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195657.6656 EKtot = 49713.6830 EPtot = -245371.3486 BOND = 1407.3380 ANGLE = 3675.8748 DIHED = 5396.5153 1-4 NB = 1794.2816 1-4 EEL = 24404.6414 VDWAALS = 29929.4055 EELEC = -311979.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 132166.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195658.7132 EKtot = 49925.5324 EPtot = -245584.2456 BOND = 1366.7591 ANGLE = 3643.8615 DIHED = 5410.1702 1-4 NB = 1787.8967 1-4 EEL = 24410.1617 VDWAALS = 30240.3783 EELEC = -312443.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 132167.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195658.4052 EKtot = 49642.5214 EPtot = -245300.9267 BOND = 1388.9815 ANGLE = 3657.1541 DIHED = 5416.3841 1-4 NB = 1774.8335 1-4 EEL = 24372.3041 VDWAALS = 30206.9320 EELEC = -312117.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 132168.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195656.8126 EKtot = 49693.1555 EPtot = -245349.9682 BOND = 1417.7934 ANGLE = 3710.7226 DIHED = 5358.9446 1-4 NB = 1779.2556 1-4 EEL = 24380.7649 VDWAALS = 29895.5591 EELEC = -311893.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 132169.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195656.3380 EKtot = 49907.0283 EPtot = -245563.3663 BOND = 1333.8385 ANGLE = 3731.8938 DIHED = 5399.6813 1-4 NB = 1796.6694 1-4 EEL = 24460.7946 VDWAALS = 30049.6643 EELEC = -312335.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 132170.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195658.9739 EKtot = 50040.5812 EPtot = -245699.5551 BOND = 1342.5155 ANGLE = 3641.3860 DIHED = 5413.6316 1-4 NB = 1772.9734 1-4 EEL = 24374.5992 VDWAALS = 30178.4600 EELEC = -312423.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 132171.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195658.9390 EKtot = 49895.9898 EPtot = -245554.9288 BOND = 1366.5377 ANGLE = 3671.5970 DIHED = 5389.8493 1-4 NB = 1762.3193 1-4 EEL = 24450.2002 VDWAALS = 29907.5981 EELEC = -312103.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 132172.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195658.0436 EKtot = 49850.2813 EPtot = -245508.3249 BOND = 1410.1549 ANGLE = 3668.8609 DIHED = 5411.3512 1-4 NB = 1779.6577 1-4 EEL = 24375.1336 VDWAALS = 30285.2125 EELEC = -312438.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 132173.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195657.7635 EKtot = 49991.8482 EPtot = -245649.6117 BOND = 1402.1024 ANGLE = 3650.5927 DIHED = 5387.6697 1-4 NB = 1779.6239 1-4 EEL = 24374.7337 VDWAALS = 29408.5317 EELEC = -311652.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 132174.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195656.6916 EKtot = 49832.9568 EPtot = -245489.6484 BOND = 1379.7126 ANGLE = 3730.4855 DIHED = 5376.8809 1-4 NB = 1783.7331 1-4 EEL = 24442.1547 VDWAALS = 29941.7150 EELEC = -312144.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 132175.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195658.0585 EKtot = 49964.0293 EPtot = -245622.0878 BOND = 1376.1998 ANGLE = 3659.2090 DIHED = 5426.6129 1-4 NB = 1794.3153 1-4 EEL = 24441.4287 VDWAALS = 29611.2648 EELEC = -311931.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 132176.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -195658.7134 EKtot = 49615.7510 EPtot = -245274.4645 BOND = 1392.8235 ANGLE = 3638.0081 DIHED = 5374.6435 1-4 NB = 1788.4242 1-4 EEL = 24354.5585 VDWAALS = 29824.2189 EELEC = -311647.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 132177.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195657.0906 EKtot = 49891.8328 EPtot = -245548.9234 BOND = 1384.3308 ANGLE = 3708.6803 DIHED = 5396.2841 1-4 NB = 1785.4641 1-4 EEL = 24355.6195 VDWAALS = 29708.2874 EELEC = -311887.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 132178.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195659.0569 EKtot = 49935.8127 EPtot = -245594.8695 BOND = 1391.9726 ANGLE = 3603.7101 DIHED = 5371.2106 1-4 NB = 1756.2289 1-4 EEL = 24393.2512 VDWAALS = 30173.4326 EELEC = -312284.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 132179.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195657.6970 EKtot = 49734.8855 EPtot = -245392.5825 BOND = 1416.4466 ANGLE = 3593.0462 DIHED = 5374.0200 1-4 NB = 1803.3927 1-4 EEL = 24476.3485 VDWAALS = 29806.5569 EELEC = -311862.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 132180.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -195658.2967 EKtot = 49561.8857 EPtot = -245220.1824 BOND = 1402.0149 ANGLE = 3684.1560 DIHED = 5355.1652 1-4 NB = 1796.8694 1-4 EEL = 24413.6952 VDWAALS = 29793.9024 EELEC = -311665.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 132181.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195657.2622 EKtot = 49828.1047 EPtot = -245485.3670 BOND = 1401.5302 ANGLE = 3742.5684 DIHED = 5377.2169 1-4 NB = 1799.4216 1-4 EEL = 24463.8962 VDWAALS = 29996.1965 EELEC = -312266.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 132182.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195658.1401 EKtot = 49705.2136 EPtot = -245363.3538 BOND = 1400.8426 ANGLE = 3640.0937 DIHED = 5374.9540 1-4 NB = 1794.7075 1-4 EEL = 24407.8947 VDWAALS = 29241.5737 EELEC = -311223.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 132183.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195658.1603 EKtot = 49856.7165 EPtot = -245514.8768 BOND = 1380.8130 ANGLE = 3700.0291 DIHED = 5410.9760 1-4 NB = 1802.3097 1-4 EEL = 24379.5265 VDWAALS = 30246.5401 EELEC = -312435.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 132184.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195657.9905 EKtot = 49772.0443 EPtot = -245430.0348 BOND = 1383.7264 ANGLE = 3705.2695 DIHED = 5382.1044 1-4 NB = 1783.1788 1-4 EEL = 24397.9627 VDWAALS = 29799.6396 EELEC = -311881.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 132185.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195657.5160 EKtot = 49895.8893 EPtot = -245553.4053 BOND = 1419.4571 ANGLE = 3674.9532 DIHED = 5409.5339 1-4 NB = 1806.3965 1-4 EEL = 24375.6554 VDWAALS = 29562.4107 EELEC = -311801.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 132186.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195657.0214 EKtot = 49983.8346 EPtot = -245640.8560 BOND = 1378.2722 ANGLE = 3674.6387 DIHED = 5421.5426 1-4 NB = 1779.7370 1-4 EEL = 24380.1615 VDWAALS = 30030.2618 EELEC = -312305.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 132187.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195658.1751 EKtot = 49840.7904 EPtot = -245498.9655 BOND = 1351.1119 ANGLE = 3788.8359 DIHED = 5397.5696 1-4 NB = 1812.0902 1-4 EEL = 24411.0143 VDWAALS = 29855.3318 EELEC = -312114.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 132188.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195658.3449 EKtot = 49862.6620 EPtot = -245521.0069 BOND = 1441.7646 ANGLE = 3690.4492 DIHED = 5350.5481 1-4 NB = 1776.7286 1-4 EEL = 24331.8280 VDWAALS = 29818.0864 EELEC = -311930.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 132189.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195659.1387 EKtot = 50033.6937 EPtot = -245692.8324 BOND = 1369.5775 ANGLE = 3610.2183 DIHED = 5399.0097 1-4 NB = 1785.4084 1-4 EEL = 24390.9462 VDWAALS = 30200.1305 EELEC = -312448.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 132190.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195657.8140 EKtot = 49968.0967 EPtot = -245625.9107 BOND = 1376.0423 ANGLE = 3754.0397 DIHED = 5394.7389 1-4 NB = 1802.3990 1-4 EEL = 24398.3660 VDWAALS = 30124.2953 EELEC = -312475.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 132191.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195658.6615 EKtot = 49955.7219 EPtot = -245614.3834 BOND = 1395.0623 ANGLE = 3697.3809 DIHED = 5415.0530 1-4 NB = 1782.8350 1-4 EEL = 24416.8369 VDWAALS = 29956.4377 EELEC = -312277.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 132192.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195657.3772 EKtot = 49670.4380 EPtot = -245327.8153 BOND = 1382.2323 ANGLE = 3688.6229 DIHED = 5406.5162 1-4 NB = 1784.6178 1-4 EEL = 24400.9398 VDWAALS = 29909.6145 EELEC = -311900.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 132193.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195657.6032 EKtot = 49960.1397 EPtot = -245617.7429 BOND = 1346.1818 ANGLE = 3682.2786 DIHED = 5419.3960 1-4 NB = 1814.9104 1-4 EEL = 24424.8354 VDWAALS = 29596.3812 EELEC = -311901.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 132194.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195658.6804 EKtot = 49971.9573 EPtot = -245630.6378 BOND = 1431.2483 ANGLE = 3699.5712 DIHED = 5378.4704 1-4 NB = 1808.4356 1-4 EEL = 24385.1311 VDWAALS = 30197.7901 EELEC = -312531.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 132195.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195658.1685 EKtot = 49776.4680 EPtot = -245434.6365 BOND = 1417.0412 ANGLE = 3662.2415 DIHED = 5405.4218 1-4 NB = 1773.4576 1-4 EEL = 24399.4940 VDWAALS = 29565.8510 EELEC = -311658.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 132196.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195658.9872 EKtot = 49951.4569 EPtot = -245610.4442 BOND = 1367.3283 ANGLE = 3670.6501 DIHED = 5374.1665 1-4 NB = 1816.7656 1-4 EEL = 24429.7042 VDWAALS = 29880.1475 EELEC = -312149.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 132197.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195657.8392 EKtot = 49814.1358 EPtot = -245471.9750 BOND = 1371.2628 ANGLE = 3712.9917 DIHED = 5355.6650 1-4 NB = 1778.5155 1-4 EEL = 24432.8906 VDWAALS = 29909.8571 EELEC = -312033.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 132198.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195658.9632 EKtot = 49933.4384 EPtot = -245592.4016 BOND = 1397.8773 ANGLE = 3670.2679 DIHED = 5432.8498 1-4 NB = 1781.5165 1-4 EEL = 24417.9990 VDWAALS = 29990.4162 EELEC = -312283.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 132199.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195660.5203 EKtot = 50209.8553 EPtot = -245870.3755 BOND = 1404.2648 ANGLE = 3637.7102 DIHED = 5392.9403 1-4 NB = 1790.1744 1-4 EEL = 24388.2091 VDWAALS = 29923.7122 EELEC = -312407.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 132200.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195657.8486 EKtot = 49763.1370 EPtot = -245420.9856 BOND = 1443.7190 ANGLE = 3704.7224 DIHED = 5327.2438 1-4 NB = 1800.4113 1-4 EEL = 24411.2643 VDWAALS = 30072.2129 EELEC = -312180.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 132201.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195657.1501 EKtot = 49716.7744 EPtot = -245373.9245 BOND = 1386.9323 ANGLE = 3785.5881 DIHED = 5424.7402 1-4 NB = 1785.9575 1-4 EEL = 24389.2650 VDWAALS = 29828.9557 EELEC = -311975.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 132202.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195657.9593 EKtot = 49954.7116 EPtot = -245612.6708 BOND = 1389.5929 ANGLE = 3723.5680 DIHED = 5415.3780 1-4 NB = 1781.4587 1-4 EEL = 24373.2243 VDWAALS = 30133.3854 EELEC = -312429.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 132203.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195657.1100 EKtot = 49767.2179 EPtot = -245424.3279 BOND = 1402.0557 ANGLE = 3647.6960 DIHED = 5428.0278 1-4 NB = 1804.5482 1-4 EEL = 24481.7568 VDWAALS = 30024.3150 EELEC = -312212.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 132204.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195657.8262 EKtot = 49999.9090 EPtot = -245657.7352 BOND = 1407.6332 ANGLE = 3747.9304 DIHED = 5395.3801 1-4 NB = 1773.1036 1-4 EEL = 24361.1926 VDWAALS = 29745.2474 EELEC = -312088.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 132205.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195657.2398 EKtot = 49670.5945 EPtot = -245327.8343 BOND = 1467.9778 ANGLE = 3697.7816 DIHED = 5394.8197 1-4 NB = 1794.8906 1-4 EEL = 24376.0005 VDWAALS = 29087.1614 EELEC = -311146.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 132206.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195659.0176 EKtot = 49749.5024 EPtot = -245408.5200 BOND = 1393.5094 ANGLE = 3678.9113 DIHED = 5411.8879 1-4 NB = 1794.2153 1-4 EEL = 24464.3659 VDWAALS = 29983.5472 EELEC = -312134.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 132207.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195658.2263 EKtot = 49975.0598 EPtot = -245633.2860 BOND = 1436.9200 ANGLE = 3740.4960 DIHED = 5451.6273 1-4 NB = 1799.2531 1-4 EEL = 24398.0150 VDWAALS = 29481.4300 EELEC = -311941.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 132208.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195658.4364 EKtot = 49819.6394 EPtot = -245478.0758 BOND = 1397.3514 ANGLE = 3706.3802 DIHED = 5415.6243 1-4 NB = 1810.1888 1-4 EEL = 24379.5508 VDWAALS = 29240.4449 EELEC = -311427.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 132209.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195658.2502 EKtot = 49743.7343 EPtot = -245401.9846 BOND = 1414.2118 ANGLE = 3712.4099 DIHED = 5455.8071 1-4 NB = 1786.6313 1-4 EEL = 24443.5163 VDWAALS = 29834.5439 EELEC = -312049.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 132210.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195657.7392 EKtot = 49649.1390 EPtot = -245306.8782 BOND = 1400.7810 ANGLE = 3706.5009 DIHED = 5437.9202 1-4 NB = 1818.7133 1-4 EEL = 24383.0892 VDWAALS = 29302.0442 EELEC = -311355.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 132211.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195657.7216 EKtot = 49887.9138 EPtot = -245545.6354 BOND = 1366.9801 ANGLE = 3679.1828 DIHED = 5373.7096 1-4 NB = 1778.7971 1-4 EEL = 24448.4941 VDWAALS = 29780.0974 EELEC = -311972.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 132212.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195658.5402 EKtot = 50096.4383 EPtot = -245754.9785 BOND = 1315.7057 ANGLE = 3702.3518 DIHED = 5367.1774 1-4 NB = 1836.8761 1-4 EEL = 24466.5348 VDWAALS = 29950.2093 EELEC = -312393.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 132213.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195657.7102 EKtot = 49831.3848 EPtot = -245489.0951 BOND = 1403.0734 ANGLE = 3707.2015 DIHED = 5404.0596 1-4 NB = 1793.8928 1-4 EEL = 24414.2081 VDWAALS = 29784.5583 EELEC = -311996.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 132214.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195658.9361 EKtot = 49870.9731 EPtot = -245529.9092 BOND = 1390.2390 ANGLE = 3710.2118 DIHED = 5409.0808 1-4 NB = 1767.0454 1-4 EEL = 24367.6251 VDWAALS = 29766.6047 EELEC = -311940.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 132215.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195660.1088 EKtot = 50112.9441 EPtot = -245773.0529 BOND = 1340.2644 ANGLE = 3684.5380 DIHED = 5366.3035 1-4 NB = 1795.5554 1-4 EEL = 24343.4786 VDWAALS = 30015.8486 EELEC = -312319.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 132216.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195656.9208 EKtot = 49847.7943 EPtot = -245504.7151 BOND = 1354.5489 ANGLE = 3714.6197 DIHED = 5400.8433 1-4 NB = 1823.9038 1-4 EEL = 24480.4457 VDWAALS = 29397.5106 EELEC = -311676.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 132217.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195657.1216 EKtot = 49881.3312 EPtot = -245538.4528 BOND = 1417.7932 ANGLE = 3708.9236 DIHED = 5375.2249 1-4 NB = 1801.7689 1-4 EEL = 24337.8549 VDWAALS = 29311.6990 EELEC = -311491.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 132218.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195657.1576 EKtot = 49796.4211 EPtot = -245453.5788 BOND = 1399.6341 ANGLE = 3663.2616 DIHED = 5392.6579 1-4 NB = 1813.5060 1-4 EEL = 24441.4659 VDWAALS = 29845.0395 EELEC = -312009.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 132219.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195657.0891 EKtot = 49925.6990 EPtot = -245582.7881 BOND = 1415.0620 ANGLE = 3719.0641 DIHED = 5442.6264 1-4 NB = 1776.6971 1-4 EEL = 24409.7185 VDWAALS = 29642.7060 EELEC = -311988.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 132220.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195658.1381 EKtot = 49835.9243 EPtot = -245494.0623 BOND = 1398.7052 ANGLE = 3705.0945 DIHED = 5380.0224 1-4 NB = 1817.7752 1-4 EEL = 24397.0002 VDWAALS = 30234.8855 EELEC = -312427.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 132221.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195659.1950 EKtot = 49774.4075 EPtot = -245433.6025 BOND = 1412.8892 ANGLE = 3703.5648 DIHED = 5420.7329 1-4 NB = 1762.2983 1-4 EEL = 24370.0858 VDWAALS = 30240.6669 EELEC = -312343.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 132222.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195658.8878 EKtot = 49636.0358 EPtot = -245294.9236 BOND = 1368.6279 ANGLE = 3671.4196 DIHED = 5462.3121 1-4 NB = 1790.6567 1-4 EEL = 24368.7338 VDWAALS = 29625.3803 EELEC = -311582.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 132223.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195659.3816 EKtot = 49941.6580 EPtot = -245601.0396 BOND = 1390.2726 ANGLE = 3697.6227 DIHED = 5401.6907 1-4 NB = 1789.8603 1-4 EEL = 24526.6420 VDWAALS = 29624.7692 EELEC = -312031.8972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 132224.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -195657.2246 EKtot = 49550.8166 EPtot = -245208.0412 BOND = 1435.2036 ANGLE = 3698.0893 DIHED = 5428.1908 1-4 NB = 1789.4751 1-4 EEL = 24406.2536 VDWAALS = 29631.1781 EELEC = -311596.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 132225.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195657.0916 EKtot = 49863.5441 EPtot = -245520.6357 BOND = 1423.5997 ANGLE = 3785.3512 DIHED = 5396.8628 1-4 NB = 1756.9093 1-4 EEL = 24306.8247 VDWAALS = 30176.9314 EELEC = -312367.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 132226.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195658.3792 EKtot = 49798.1546 EPtot = -245456.5339 BOND = 1434.2485 ANGLE = 3725.1149 DIHED = 5416.9196 1-4 NB = 1774.8224 1-4 EEL = 24366.8462 VDWAALS = 29655.8083 EELEC = -311830.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 132227.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195658.8168 EKtot = 50079.6641 EPtot = -245738.4808 BOND = 1410.5297 ANGLE = 3713.8038 DIHED = 5420.2120 1-4 NB = 1775.9235 1-4 EEL = 24360.9891 VDWAALS = 30152.8663 EELEC = -312572.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 132228.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195656.8259 EKtot = 49798.1376 EPtot = -245454.9635 BOND = 1390.8101 ANGLE = 3728.5315 DIHED = 5405.2941 1-4 NB = 1794.0819 1-4 EEL = 24352.2808 VDWAALS = 29843.1135 EELEC = -311969.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 132229.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195657.5270 EKtot = 49839.8379 EPtot = -245497.3648 BOND = 1388.8950 ANGLE = 3638.0894 DIHED = 5491.7615 1-4 NB = 1777.8854 1-4 EEL = 24393.9434 VDWAALS = 29845.6491 EELEC = -312033.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 132230.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195657.0555 EKtot = 49620.4064 EPtot = -245277.4619 BOND = 1360.5370 ANGLE = 3661.9131 DIHED = 5432.0342 1-4 NB = 1807.0377 1-4 EEL = 24408.0217 VDWAALS = 29954.1379 EELEC = -311901.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 132231.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -195657.1449 EKtot = 49606.3564 EPtot = -245263.5014 BOND = 1443.5264 ANGLE = 3750.7339 DIHED = 5411.9076 1-4 NB = 1757.8677 1-4 EEL = 24340.5283 VDWAALS = 29883.0355 EELEC = -311851.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 132232.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195657.4866 EKtot = 50054.1275 EPtot = -245711.6141 BOND = 1429.6215 ANGLE = 3639.5792 DIHED = 5356.9220 1-4 NB = 1801.8888 1-4 EEL = 24394.9927 VDWAALS = 29820.3982 EELEC = -312155.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 132233.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195659.8241 EKtot = 49984.7441 EPtot = -245644.5683 BOND = 1375.6203 ANGLE = 3708.4882 DIHED = 5374.7019 1-4 NB = 1778.5949 1-4 EEL = 24391.6912 VDWAALS = 29363.1694 EELEC = -311636.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 132234.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195659.0727 EKtot = 50034.5123 EPtot = -245693.5850 BOND = 1426.7144 ANGLE = 3660.1212 DIHED = 5389.7966 1-4 NB = 1774.8032 1-4 EEL = 24433.6997 VDWAALS = 30030.8854 EELEC = -312409.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 132235.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195657.3588 EKtot = 49728.7957 EPtot = -245386.1545 BOND = 1396.3770 ANGLE = 3716.9021 DIHED = 5415.2361 1-4 NB = 1762.6028 1-4 EEL = 24387.9585 VDWAALS = 29666.0113 EELEC = -311731.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 132236.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195657.2276 EKtot = 49760.9426 EPtot = -245418.1702 BOND = 1439.6368 ANGLE = 3694.3856 DIHED = 5399.8887 1-4 NB = 1767.1188 1-4 EEL = 24367.3993 VDWAALS = 30081.2633 EELEC = -312167.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 132237.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195657.9858 EKtot = 49884.0894 EPtot = -245542.0752 BOND = 1388.6735 ANGLE = 3712.9583 DIHED = 5376.7824 1-4 NB = 1784.6841 1-4 EEL = 24377.4555 VDWAALS = 29768.2196 EELEC = -311950.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 132238.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195658.5835 EKtot = 49942.0462 EPtot = -245600.6297 BOND = 1422.2113 ANGLE = 3693.5298 DIHED = 5403.6618 1-4 NB = 1805.3371 1-4 EEL = 24390.2433 VDWAALS = 30138.9524 EELEC = -312454.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 132239.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195657.3268 EKtot = 49730.6992 EPtot = -245388.0261 BOND = 1475.6764 ANGLE = 3674.6670 DIHED = 5444.2393 1-4 NB = 1780.3223 1-4 EEL = 24341.5238 VDWAALS = 30248.7506 EELEC = -312353.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 132240.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195657.5162 EKtot = 49841.0457 EPtot = -245498.5620 BOND = 1441.7611 ANGLE = 3708.8126 DIHED = 5393.6548 1-4 NB = 1808.3681 1-4 EEL = 24427.9397 VDWAALS = 29685.6541 EELEC = -311964.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 132241.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195658.4656 EKtot = 49816.4672 EPtot = -245474.9329 BOND = 1395.1677 ANGLE = 3721.7216 DIHED = 5404.5540 1-4 NB = 1790.9641 1-4 EEL = 24374.0966 VDWAALS = 29837.8067 EELEC = -311999.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 132242.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195658.2384 EKtot = 49983.2857 EPtot = -245641.5241 BOND = 1400.3026 ANGLE = 3749.7839 DIHED = 5376.6847 1-4 NB = 1788.7693 1-4 EEL = 24428.3382 VDWAALS = 30072.3742 EELEC = -312457.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 132243.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195659.3578 EKtot = 49826.4216 EPtot = -245485.7794 BOND = 1430.4586 ANGLE = 3712.4670 DIHED = 5407.5283 1-4 NB = 1754.7120 1-4 EEL = 24341.4054 VDWAALS = 30042.9642 EELEC = -312175.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 132244.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195657.0523 EKtot = 49776.5215 EPtot = -245433.5738 BOND = 1394.8183 ANGLE = 3726.0893 DIHED = 5392.8816 1-4 NB = 1803.2566 1-4 EEL = 24442.0327 VDWAALS = 29925.8051 EELEC = -312118.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 132245.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195658.9615 EKtot = 49915.9502 EPtot = -245574.9117 BOND = 1331.3499 ANGLE = 3716.7303 DIHED = 5400.6553 1-4 NB = 1779.4177 1-4 EEL = 24397.2011 VDWAALS = 30051.6595 EELEC = -312251.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 132246.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195657.8628 EKtot = 50067.7023 EPtot = -245725.5651 BOND = 1405.0344 ANGLE = 3713.7936 DIHED = 5374.0507 1-4 NB = 1766.5802 1-4 EEL = 24324.1919 VDWAALS = 30075.1682 EELEC = -312384.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 132247.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195660.0356 EKtot = 49908.6161 EPtot = -245568.6517 BOND = 1400.0781 ANGLE = 3680.1921 DIHED = 5397.1166 1-4 NB = 1774.5208 1-4 EEL = 24375.5564 VDWAALS = 29532.4681 EELEC = -311728.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 132248.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195657.7171 EKtot = 49915.7699 EPtot = -245573.4870 BOND = 1455.2530 ANGLE = 3691.5358 DIHED = 5391.7645 1-4 NB = 1779.2830 1-4 EEL = 24369.6396 VDWAALS = 29906.2230 EELEC = -312167.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 132249.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195657.6671 EKtot = 49815.5139 EPtot = -245473.1809 BOND = 1387.5830 ANGLE = 3711.9165 DIHED = 5375.8566 1-4 NB = 1794.9623 1-4 EEL = 24346.2685 VDWAALS = 29810.1844 EELEC = -311899.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 132250.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195658.5702 EKtot = 49876.6261 EPtot = -245535.1963 BOND = 1408.0932 ANGLE = 3754.4137 DIHED = 5387.8847 1-4 NB = 1776.1478 1-4 EEL = 24407.3438 VDWAALS = 29845.0022 EELEC = -312114.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 132251.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195657.7768 EKtot = 49760.9479 EPtot = -245418.7246 BOND = 1426.0082 ANGLE = 3709.4007 DIHED = 5427.0445 1-4 NB = 1791.1455 1-4 EEL = 24432.5212 VDWAALS = 29630.4461 EELEC = -311835.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 132252.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195658.9679 EKtot = 49904.8674 EPtot = -245563.8353 BOND = 1377.4769 ANGLE = 3740.8545 DIHED = 5365.5512 1-4 NB = 1808.9692 1-4 EEL = 24364.7945 VDWAALS = 29889.6585 EELEC = -312111.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 132253.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195658.4944 EKtot = 49868.6041 EPtot = -245527.0985 BOND = 1366.6730 ANGLE = 3709.3887 DIHED = 5412.7506 1-4 NB = 1810.9564 1-4 EEL = 24361.9124 VDWAALS = 29665.2777 EELEC = -311854.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 132254.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195657.1497 EKtot = 49845.6403 EPtot = -245502.7900 BOND = 1395.0266 ANGLE = 3710.4061 DIHED = 5393.9806 1-4 NB = 1775.1087 1-4 EEL = 24309.8598 VDWAALS = 29466.8405 EELEC = -311554.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 132255.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195656.1156 EKtot = 50169.2485 EPtot = -245825.3641 BOND = 1460.2275 ANGLE = 3805.5533 DIHED = 5368.2087 1-4 NB = 1786.5093 1-4 EEL = 24295.6627 VDWAALS = 29868.1516 EELEC = -312409.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 132256.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195659.7171 EKtot = 49872.4039 EPtot = -245532.1210 BOND = 1380.2656 ANGLE = 3756.0168 DIHED = 5432.6147 1-4 NB = 1811.7785 1-4 EEL = 24360.8478 VDWAALS = 29690.5862 EELEC = -311964.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 132257.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195657.4409 EKtot = 49867.1830 EPtot = -245524.6239 BOND = 1377.2989 ANGLE = 3689.5889 DIHED = 5428.7703 1-4 NB = 1785.2533 1-4 EEL = 24396.2090 VDWAALS = 30225.3756 EELEC = -312427.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 132258.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195657.6587 EKtot = 49857.5380 EPtot = -245515.1967 BOND = 1376.1308 ANGLE = 3692.1831 DIHED = 5414.0597 1-4 NB = 1732.6373 1-4 EEL = 24432.5821 VDWAALS = 29678.0537 EELEC = -311840.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 132259.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195657.1670 EKtot = 49798.6153 EPtot = -245455.7823 BOND = 1368.7276 ANGLE = 3712.6630 DIHED = 5402.8121 1-4 NB = 1786.7559 1-4 EEL = 24431.3427 VDWAALS = 30126.1844 EELEC = -312284.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 132260.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195658.2444 EKtot = 50000.8368 EPtot = -245659.0812 BOND = 1405.6721 ANGLE = 3661.5336 DIHED = 5417.3961 1-4 NB = 1771.0511 1-4 EEL = 24364.0335 VDWAALS = 29825.2057 EELEC = -312103.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 132261.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195658.3417 EKtot = 49981.0447 EPtot = -245639.3864 BOND = 1406.8272 ANGLE = 3756.4438 DIHED = 5397.6237 1-4 NB = 1797.1357 1-4 EEL = 24409.9481 VDWAALS = 30222.9915 EELEC = -312630.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 132262.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195657.2388 EKtot = 49643.5982 EPtot = -245300.8371 BOND = 1438.7908 ANGLE = 3701.1662 DIHED = 5354.6822 1-4 NB = 1778.0968 1-4 EEL = 24380.0079 VDWAALS = 29811.6040 EELEC = -311765.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 132263.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195658.2873 EKtot = 49679.6953 EPtot = -245337.9826 BOND = 1423.5406 ANGLE = 3717.3551 DIHED = 5405.0168 1-4 NB = 1811.5676 1-4 EEL = 24443.7546 VDWAALS = 29503.7423 EELEC = -311642.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 132264.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195659.0798 EKtot = 50124.6522 EPtot = -245783.7320 BOND = 1388.3638 ANGLE = 3593.2545 DIHED = 5410.6520 1-4 NB = 1790.9388 1-4 EEL = 24409.5092 VDWAALS = 29962.5875 EELEC = -312339.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 132265.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195656.3188 EKtot = 49701.7824 EPtot = -245358.1012 BOND = 1460.3815 ANGLE = 3752.8178 DIHED = 5346.2791 1-4 NB = 1797.0112 1-4 EEL = 24431.6032 VDWAALS = 30073.4871 EELEC = -312219.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 132266.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195658.0774 EKtot = 49830.3752 EPtot = -245488.4526 BOND = 1374.3106 ANGLE = 3677.1010 DIHED = 5419.8169 1-4 NB = 1778.3724 1-4 EEL = 24375.2415 VDWAALS = 30304.5784 EELEC = -312417.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 132267.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195658.0985 EKtot = 49979.2938 EPtot = -245637.3923 BOND = 1353.9156 ANGLE = 3584.9928 DIHED = 5404.1291 1-4 NB = 1771.3644 1-4 EEL = 24440.6633 VDWAALS = 29876.6899 EELEC = -312069.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 132268.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195658.4016 EKtot = 49910.5516 EPtot = -245568.9532 BOND = 1423.0087 ANGLE = 3633.4685 DIHED = 5391.1089 1-4 NB = 1813.0971 1-4 EEL = 24453.5332 VDWAALS = 29751.8524 EELEC = -312035.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 132269.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195656.4267 EKtot = 50006.1014 EPtot = -245662.5281 BOND = 1426.6011 ANGLE = 3738.0910 DIHED = 5394.0552 1-4 NB = 1761.3994 1-4 EEL = 24426.3050 VDWAALS = 29584.3194 EELEC = -311993.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 132270.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195656.5184 EKtot = 49997.0406 EPtot = -245653.5590 BOND = 1409.5708 ANGLE = 3650.5149 DIHED = 5416.8492 1-4 NB = 1778.7941 1-4 EEL = 24370.6588 VDWAALS = 30412.0043 EELEC = -312691.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 132271.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195658.4526 EKtot = 49826.0600 EPtot = -245484.5126 BOND = 1401.3847 ANGLE = 3709.0563 DIHED = 5429.9639 1-4 NB = 1774.5262 1-4 EEL = 24375.4549 VDWAALS = 29888.7537 EELEC = -312063.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 132272.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195657.4960 EKtot = 50180.1953 EPtot = -245837.6914 BOND = 1393.4037 ANGLE = 3688.3757 DIHED = 5399.5547 1-4 NB = 1781.0115 1-4 EEL = 24477.4315 VDWAALS = 30253.3406 EELEC = -312830.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 132273.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195657.3134 EKtot = 50061.0788 EPtot = -245718.3922 BOND = 1396.3246 ANGLE = 3706.3707 DIHED = 5403.1480 1-4 NB = 1783.6416 1-4 EEL = 24373.5301 VDWAALS = 30009.9304 EELEC = -312391.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 132274.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195659.4356 EKtot = 50148.6216 EPtot = -245808.0573 BOND = 1450.4617 ANGLE = 3589.1467 DIHED = 5415.4825 1-4 NB = 1774.6219 1-4 EEL = 24407.7688 VDWAALS = 30007.2831 EELEC = -312452.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 132275.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195658.3087 EKtot = 49887.6539 EPtot = -245545.9626 BOND = 1424.4395 ANGLE = 3667.1135 DIHED = 5394.2442 1-4 NB = 1776.6563 1-4 EEL = 24368.1710 VDWAALS = 29959.1108 EELEC = -312135.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 132276.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195658.2092 EKtot = 49753.6698 EPtot = -245411.8790 BOND = 1343.4202 ANGLE = 3682.2639 DIHED = 5402.1081 1-4 NB = 1804.6471 1-4 EEL = 24462.4632 VDWAALS = 30027.5856 EELEC = -312134.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 132277.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195658.0483 EKtot = 49851.3358 EPtot = -245509.3841 BOND = 1337.9309 ANGLE = 3775.4489 DIHED = 5407.6532 1-4 NB = 1784.4587 1-4 EEL = 24370.8508 VDWAALS = 30197.9545 EELEC = -312383.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 132278.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195658.6578 EKtot = 49770.6763 EPtot = -245429.3342 BOND = 1447.8992 ANGLE = 3704.1577 DIHED = 5420.1929 1-4 NB = 1760.3392 1-4 EEL = 24304.7885 VDWAALS = 29626.4024 EELEC = -311693.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 132279.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195658.5666 EKtot = 49793.6284 EPtot = -245452.1950 BOND = 1418.0534 ANGLE = 3691.1484 DIHED = 5432.1021 1-4 NB = 1797.0581 1-4 EEL = 24359.8690 VDWAALS = 29927.9974 EELEC = -312078.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 132280.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195658.3967 EKtot = 49798.0929 EPtot = -245456.4896 BOND = 1378.2355 ANGLE = 3668.0356 DIHED = 5424.5942 1-4 NB = 1799.9697 1-4 EEL = 24441.8007 VDWAALS = 29941.1275 EELEC = -312110.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 132281.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195658.8005 EKtot = 50028.6860 EPtot = -245687.4865 BOND = 1360.9024 ANGLE = 3719.2800 DIHED = 5385.9730 1-4 NB = 1803.4472 1-4 EEL = 24413.4714 VDWAALS = 29729.2417 EELEC = -312099.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 132282.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195656.6461 EKtot = 49719.2116 EPtot = -245375.8577 BOND = 1439.6561 ANGLE = 3767.1084 DIHED = 5385.1011 1-4 NB = 1776.8011 1-4 EEL = 24316.0946 VDWAALS = 29518.5434 EELEC = -311579.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 132283.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195657.2881 EKtot = 49743.5109 EPtot = -245400.7989 BOND = 1396.5999 ANGLE = 3667.4041 DIHED = 5455.8606 1-4 NB = 1820.7326 1-4 EEL = 24381.9344 VDWAALS = 30127.9153 EELEC = -312251.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 132284.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195657.4958 EKtot = 49969.0065 EPtot = -245626.5023 BOND = 1462.0418 ANGLE = 3709.0218 DIHED = 5406.7231 1-4 NB = 1788.0283 1-4 EEL = 24322.6271 VDWAALS = 30036.9580 EELEC = -312351.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 132285.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195657.8860 EKtot = 49810.6976 EPtot = -245468.5836 BOND = 1434.0765 ANGLE = 3739.3704 DIHED = 5421.9089 1-4 NB = 1772.7541 1-4 EEL = 24367.1598 VDWAALS = 29684.7899 EELEC = -311888.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 132286.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195657.2516 EKtot = 49951.4350 EPtot = -245608.6866 BOND = 1423.3981 ANGLE = 3787.3493 DIHED = 5388.9987 1-4 NB = 1800.3966 1-4 EEL = 24371.3146 VDWAALS = 29998.8878 EELEC = -312379.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 132287.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195657.8299 EKtot = 50024.5713 EPtot = -245682.4012 BOND = 1424.5913 ANGLE = 3790.1153 DIHED = 5422.0744 1-4 NB = 1775.8575 1-4 EEL = 24363.6479 VDWAALS = 30131.5007 EELEC = -312590.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 132288.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195658.8689 EKtot = 50072.4010 EPtot = -245731.2699 BOND = 1427.5282 ANGLE = 3790.2465 DIHED = 5446.2753 1-4 NB = 1808.1584 1-4 EEL = 24349.5049 VDWAALS = 29918.3013 EELEC = -312471.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 132289.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195657.0077 EKtot = 49878.8630 EPtot = -245535.8707 BOND = 1462.2348 ANGLE = 3683.1417 DIHED = 5389.4542 1-4 NB = 1786.7797 1-4 EEL = 24411.5176 VDWAALS = 29921.9351 EELEC = -312190.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 132290.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195657.3291 EKtot = 49837.6043 EPtot = -245494.9334 BOND = 1367.0185 ANGLE = 3805.3402 DIHED = 5413.6412 1-4 NB = 1785.4861 1-4 EEL = 24341.0278 VDWAALS = 30070.4745 EELEC = -312277.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 132291.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195658.3025 EKtot = 50048.1393 EPtot = -245706.4418 BOND = 1386.4427 ANGLE = 3808.1673 DIHED = 5371.2795 1-4 NB = 1792.1666 1-4 EEL = 24332.5896 VDWAALS = 29525.3241 EELEC = -311922.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 132292.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195658.0814 EKtot = 49937.6118 EPtot = -245595.6932 BOND = 1383.8567 ANGLE = 3743.2683 DIHED = 5417.4948 1-4 NB = 1811.8687 1-4 EEL = 24324.9914 VDWAALS = 30008.0226 EELEC = -312285.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 132293.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195658.8171 EKtot = 50114.9175 EPtot = -245773.7346 BOND = 1398.3067 ANGLE = 3681.2044 DIHED = 5436.4130 1-4 NB = 1765.4023 1-4 EEL = 24357.5618 VDWAALS = 29976.8780 EELEC = -312389.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 132294.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195659.5640 EKtot = 50044.3535 EPtot = -245703.9175 BOND = 1381.3681 ANGLE = 3735.7720 DIHED = 5405.7511 1-4 NB = 1786.6794 1-4 EEL = 24350.8052 VDWAALS = 29942.1910 EELEC = -312306.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 132295.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195657.9061 EKtot = 49721.9545 EPtot = -245379.8605 BOND = 1389.4835 ANGLE = 3701.5003 DIHED = 5443.3548 1-4 NB = 1824.3449 1-4 EEL = 24431.8447 VDWAALS = 29942.3833 EELEC = -312112.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 132296.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195658.4404 EKtot = 49825.6092 EPtot = -245484.0496 BOND = 1403.8189 ANGLE = 3725.9659 DIHED = 5384.9693 1-4 NB = 1765.0614 1-4 EEL = 24348.9190 VDWAALS = 30149.1056 EELEC = -312261.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 132297.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195658.7840 EKtot = 49887.5564 EPtot = -245546.3404 BOND = 1395.3958 ANGLE = 3685.6403 DIHED = 5443.1578 1-4 NB = 1763.2045 1-4 EEL = 24399.1792 VDWAALS = 29747.9123 EELEC = -311980.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 132298.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195659.6073 EKtot = 49797.4639 EPtot = -245457.0712 BOND = 1415.1308 ANGLE = 3666.2386 DIHED = 5398.8117 1-4 NB = 1806.7665 1-4 EEL = 24335.2707 VDWAALS = 29441.4135 EELEC = -311520.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 132299.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195657.7516 EKtot = 49847.5855 EPtot = -245505.3371 BOND = 1367.6879 ANGLE = 3690.8399 DIHED = 5395.7642 1-4 NB = 1804.7743 1-4 EEL = 24456.8386 VDWAALS = 30046.6444 EELEC = -312267.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 132300.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195658.2019 EKtot = 49926.3182 EPtot = -245584.5200 BOND = 1379.9143 ANGLE = 3673.0095 DIHED = 5396.9169 1-4 NB = 1788.5494 1-4 EEL = 24362.0934 VDWAALS = 30194.2028 EELEC = -312379.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 132301.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195658.5557 EKtot = 50111.2863 EPtot = -245769.8420 BOND = 1385.7409 ANGLE = 3692.3099 DIHED = 5429.2394 1-4 NB = 1796.6819 1-4 EEL = 24445.6781 VDWAALS = 30173.2540 EELEC = -312692.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 132302.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195657.4419 EKtot = 50099.5615 EPtot = -245757.0034 BOND = 1419.8886 ANGLE = 3665.2115 DIHED = 5410.0393 1-4 NB = 1770.5134 1-4 EEL = 24417.1129 VDWAALS = 30103.8495 EELEC = -312543.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 132303.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195657.1933 EKtot = 49901.8755 EPtot = -245559.0688 BOND = 1371.9827 ANGLE = 3705.6753 DIHED = 5420.6626 1-4 NB = 1815.0263 1-4 EEL = 24458.0197 VDWAALS = 29765.0736 EELEC = -312095.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 132304.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195656.5679 EKtot = 49787.8449 EPtot = -245444.4129 BOND = 1402.0183 ANGLE = 3740.9937 DIHED = 5435.3995 1-4 NB = 1795.3393 1-4 EEL = 24373.2715 VDWAALS = 29754.1995 EELEC = -311945.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 132305.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195658.4145 EKtot = 49847.6948 EPtot = -245506.1093 BOND = 1397.7654 ANGLE = 3721.7304 DIHED = 5423.4358 1-4 NB = 1779.8330 1-4 EEL = 24442.3102 VDWAALS = 29947.6346 EELEC = -312218.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 132306.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195657.7815 EKtot = 49743.7181 EPtot = -245401.4997 BOND = 1408.3071 ANGLE = 3741.3894 DIHED = 5448.4714 1-4 NB = 1791.5575 1-4 EEL = 24382.9575 VDWAALS = 29891.8428 EELEC = -312066.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 132307.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195658.5176 EKtot = 50055.3692 EPtot = -245713.8868 BOND = 1404.8630 ANGLE = 3733.9795 DIHED = 5426.9639 1-4 NB = 1777.8874 1-4 EEL = 24323.9409 VDWAALS = 29594.6422 EELEC = -311976.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 132308.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195657.7642 EKtot = 49840.8947 EPtot = -245498.6588 BOND = 1397.7799 ANGLE = 3721.1857 DIHED = 5398.2422 1-4 NB = 1791.2509 1-4 EEL = 24377.4896 VDWAALS = 29967.8645 EELEC = -312152.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 132309.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195657.4100 EKtot = 49968.5839 EPtot = -245625.9939 BOND = 1445.7836 ANGLE = 3743.1401 DIHED = 5403.1470 1-4 NB = 1793.2773 1-4 EEL = 24385.5394 VDWAALS = 29773.6172 EELEC = -312170.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 132310.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195657.2820 EKtot = 49732.3899 EPtot = -245389.6719 BOND = 1389.4176 ANGLE = 3672.6926 DIHED = 5386.5205 1-4 NB = 1799.1853 1-4 EEL = 24452.6646 VDWAALS = 29795.8813 EELEC = -311886.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 132311.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195657.2357 EKtot = 49822.6601 EPtot = -245479.8958 BOND = 1377.4480 ANGLE = 3790.9686 DIHED = 5434.7813 1-4 NB = 1780.3011 1-4 EEL = 24321.1859 VDWAALS = 29391.0881 EELEC = -311575.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 132312.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195657.7968 EKtot = 50026.0597 EPtot = -245683.8565 BOND = 1380.3073 ANGLE = 3692.5229 DIHED = 5416.2788 1-4 NB = 1784.2224 1-4 EEL = 24306.2489 VDWAALS = 29636.9942 EELEC = -311900.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 132313.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195657.9562 EKtot = 49936.7910 EPtot = -245594.7472 BOND = 1395.6000 ANGLE = 3730.2970 DIHED = 5380.0781 1-4 NB = 1794.1128 1-4 EEL = 24364.9883 VDWAALS = 29865.3119 EELEC = -312125.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 132314.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195656.9044 EKtot = 50043.1677 EPtot = -245700.0721 BOND = 1368.7985 ANGLE = 3641.9608 DIHED = 5401.4263 1-4 NB = 1789.2426 1-4 EEL = 24390.1349 VDWAALS = 30516.4804 EELEC = -312808.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 132315.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195657.4037 EKtot = 49685.8250 EPtot = -245343.2288 BOND = 1388.1618 ANGLE = 3694.5730 DIHED = 5391.8554 1-4 NB = 1766.6115 1-4 EEL = 24308.1462 VDWAALS = 29960.6411 EELEC = -311853.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 132316.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -195657.2702 EKtot = 50233.9973 EPtot = -245891.2674 BOND = 1394.0067 ANGLE = 3711.8041 DIHED = 5404.3867 1-4 NB = 1781.0846 1-4 EEL = 24330.5995 VDWAALS = 29983.2396 EELEC = -312496.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 132317.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -195659.1430 EKtot = 50153.9298 EPtot = -245813.0729 BOND = 1404.8451 ANGLE = 3670.8778 DIHED = 5415.5265 1-4 NB = 1762.6783 1-4 EEL = 24379.7049 VDWAALS = 29946.3829 EELEC = -312393.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 132318.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195656.3292 EKtot = 49660.6822 EPtot = -245317.0115 BOND = 1384.2364 ANGLE = 3784.3532 DIHED = 5413.1052 1-4 NB = 1756.1841 1-4 EEL = 24288.6422 VDWAALS = 29965.8031 EELEC = -311909.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 132319.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195657.5238 EKtot = 49936.2228 EPtot = -245593.7467 BOND = 1395.9192 ANGLE = 3746.4253 DIHED = 5451.5027 1-4 NB = 1832.2221 1-4 EEL = 24409.3951 VDWAALS = 29570.0667 EELEC = -311999.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 132320.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -195659.4171 EKtot = 49524.2319 EPtot = -245183.6490 BOND = 1340.0326 ANGLE = 3769.9228 DIHED = 5428.4829 1-4 NB = 1813.5583 1-4 EEL = 24437.1711 VDWAALS = 29736.4293 EELEC = -311709.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 132321.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195658.0919 EKtot = 49671.1906 EPtot = -245329.2825 BOND = 1443.2459 ANGLE = 3598.3400 DIHED = 5434.8440 1-4 NB = 1806.6745 1-4 EEL = 24471.4784 VDWAALS = 29647.2568 EELEC = -311731.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 132322.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195658.9163 EKtot = 50010.2522 EPtot = -245669.1685 BOND = 1342.9367 ANGLE = 3688.7061 DIHED = 5369.1073 1-4 NB = 1789.4025 1-4 EEL = 24427.9294 VDWAALS = 29451.8009 EELEC = -311739.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 132323.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195656.7041 EKtot = 49889.3041 EPtot = -245546.0082 BOND = 1417.0644 ANGLE = 3815.3959 DIHED = 5372.0739 1-4 NB = 1761.8739 1-4 EEL = 24314.5296 VDWAALS = 30134.8582 EELEC = -312361.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 132324.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195657.9550 EKtot = 49997.4823 EPtot = -245655.4373 BOND = 1385.1010 ANGLE = 3690.1339 DIHED = 5406.3991 1-4 NB = 1768.7007 1-4 EEL = 24442.3277 VDWAALS = 29847.6445 EELEC = -312195.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 132325.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195658.1619 EKtot = 50095.4102 EPtot = -245753.5721 BOND = 1413.3557 ANGLE = 3684.1096 DIHED = 5362.6365 1-4 NB = 1779.8147 1-4 EEL = 24340.7882 VDWAALS = 29707.5870 EELEC = -312041.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 132326.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195658.1025 EKtot = 49916.1654 EPtot = -245574.2679 BOND = 1385.9847 ANGLE = 3738.4886 DIHED = 5354.5303 1-4 NB = 1778.9412 1-4 EEL = 24376.5796 VDWAALS = 30164.2512 EELEC = -312373.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 132327.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195658.1197 EKtot = 50053.7928 EPtot = -245711.9126 BOND = 1422.8438 ANGLE = 3733.8033 DIHED = 5416.8484 1-4 NB = 1787.7629 1-4 EEL = 24345.2845 VDWAALS = 29910.2256 EELEC = -312328.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 132328.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195657.2596 EKtot = 49625.0027 EPtot = -245282.2623 BOND = 1465.0664 ANGLE = 3664.8366 DIHED = 5401.2859 1-4 NB = 1756.6189 1-4 EEL = 24354.5518 VDWAALS = 29901.0108 EELEC = -311825.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 132329.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195658.4428 EKtot = 50025.4513 EPtot = -245683.8940 BOND = 1383.4193 ANGLE = 3684.1957 DIHED = 5406.3819 1-4 NB = 1805.3005 1-4 EEL = 24333.1451 VDWAALS = 29944.4222 EELEC = -312240.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 132330.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195657.5239 EKtot = 49980.5879 EPtot = -245638.1118 BOND = 1402.2974 ANGLE = 3717.5654 DIHED = 5399.5365 1-4 NB = 1740.8341 1-4 EEL = 24350.4784 VDWAALS = 29908.8928 EELEC = -312157.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 132331.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195657.3029 EKtot = 50065.5880 EPtot = -245722.8909 BOND = 1374.7227 ANGLE = 3786.9230 DIHED = 5390.2596 1-4 NB = 1796.6879 1-4 EEL = 24387.7129 VDWAALS = 30180.8052 EELEC = -312640.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 132332.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195657.7178 EKtot = 49853.4278 EPtot = -245511.1456 BOND = 1448.2727 ANGLE = 3753.8269 DIHED = 5429.7045 1-4 NB = 1777.3021 1-4 EEL = 24328.5720 VDWAALS = 30084.9168 EELEC = -312333.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 132333.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195659.5773 EKtot = 49937.4812 EPtot = -245597.0585 BOND = 1414.1508 ANGLE = 3659.2708 DIHED = 5446.3005 1-4 NB = 1799.6307 1-4 EEL = 24392.8358 VDWAALS = 29937.1426 EELEC = -312246.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 132334.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195655.8442 EKtot = 49720.8546 EPtot = -245376.6988 BOND = 1394.4813 ANGLE = 3745.9665 DIHED = 5410.5244 1-4 NB = 1801.7250 1-4 EEL = 24360.0841 VDWAALS = 29783.9503 EELEC = -311873.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 132335.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195656.5548 EKtot = 49805.1110 EPtot = -245461.6658 BOND = 1383.4955 ANGLE = 3679.1385 DIHED = 5420.6314 1-4 NB = 1832.9021 1-4 EEL = 24414.4740 VDWAALS = 29904.1439 EELEC = -312096.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 132336.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195658.0896 EKtot = 49959.0918 EPtot = -245617.1814 BOND = 1419.8338 ANGLE = 3620.3010 DIHED = 5372.8915 1-4 NB = 1790.3339 1-4 EEL = 24424.8045 VDWAALS = 29958.7796 EELEC = -312204.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 132337.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195658.1566 EKtot = 49910.2597 EPtot = -245568.4163 BOND = 1432.7090 ANGLE = 3719.7000 DIHED = 5374.9380 1-4 NB = 1797.5529 1-4 EEL = 24341.6417 VDWAALS = 29680.0535 EELEC = -311915.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 132338.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195657.0036 EKtot = 49976.8137 EPtot = -245633.8173 BOND = 1446.2065 ANGLE = 3692.4714 DIHED = 5373.3106 1-4 NB = 1774.2789 1-4 EEL = 24372.4057 VDWAALS = 30249.0562 EELEC = -312541.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 132339.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195657.5154 EKtot = 49862.7220 EPtot = -245520.2375 BOND = 1435.2943 ANGLE = 3717.8330 DIHED = 5417.6600 1-4 NB = 1808.8346 1-4 EEL = 24406.0245 VDWAALS = 30037.1497 EELEC = -312343.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 132340.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195659.5991 EKtot = 50070.6748 EPtot = -245730.2739 BOND = 1367.1879 ANGLE = 3702.0577 DIHED = 5417.3189 1-4 NB = 1787.1080 1-4 EEL = 24439.2266 VDWAALS = 30031.0228 EELEC = -312474.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 132341.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195657.8866 EKtot = 49982.3022 EPtot = -245640.1888 BOND = 1377.3930 ANGLE = 3715.0367 DIHED = 5427.1696 1-4 NB = 1801.2159 1-4 EEL = 24426.0472 VDWAALS = 30001.2569 EELEC = -312388.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 132342.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195656.9083 EKtot = 49936.7580 EPtot = -245593.6664 BOND = 1421.6114 ANGLE = 3749.9538 DIHED = 5395.3621 1-4 NB = 1817.0203 1-4 EEL = 24453.4303 VDWAALS = 29900.1611 EELEC = -312331.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 132343.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195659.1867 EKtot = 50000.5169 EPtot = -245659.7035 BOND = 1409.6319 ANGLE = 3732.5760 DIHED = 5406.2482 1-4 NB = 1767.3108 1-4 EEL = 24350.4566 VDWAALS = 29942.3539 EELEC = -312268.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 132344.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195658.5432 EKtot = 50028.2031 EPtot = -245686.7463 BOND = 1395.0132 ANGLE = 3711.9440 DIHED = 5421.0070 1-4 NB = 1795.0938 1-4 EEL = 24421.9824 VDWAALS = 30128.0150 EELEC = -312559.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 132345.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195658.5886 EKtot = 50039.3375 EPtot = -245697.9261 BOND = 1413.1316 ANGLE = 3762.7627 DIHED = 5375.6664 1-4 NB = 1770.2854 1-4 EEL = 24344.2986 VDWAALS = 30253.6732 EELEC = -312617.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 132346.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195656.8182 EKtot = 49780.6713 EPtot = -245437.4895 BOND = 1427.2903 ANGLE = 3800.2426 DIHED = 5367.2247 1-4 NB = 1796.0983 1-4 EEL = 24393.1815 VDWAALS = 30256.7992 EELEC = -312478.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 132347.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195660.1078 EKtot = 50070.6038 EPtot = -245730.7116 BOND = 1395.7030 ANGLE = 3717.6501 DIHED = 5400.3318 1-4 NB = 1804.7807 1-4 EEL = 24369.8650 VDWAALS = 30428.9340 EELEC = -312847.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 132348.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195659.0867 EKtot = 49705.3109 EPtot = -245364.3975 BOND = 1440.4821 ANGLE = 3734.0664 DIHED = 5360.4972 1-4 NB = 1805.9694 1-4 EEL = 24390.1102 VDWAALS = 30211.7786 EELEC = -312307.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 132349.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195656.2095 EKtot = 49873.0351 EPtot = -245529.2445 BOND = 1408.7465 ANGLE = 3791.3874 DIHED = 5347.5743 1-4 NB = 1773.4277 1-4 EEL = 24360.8391 VDWAALS = 30023.4037 EELEC = -312234.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 132350.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195658.9610 EKtot = 49953.1795 EPtot = -245612.1405 BOND = 1392.5383 ANGLE = 3660.2603 DIHED = 5360.8332 1-4 NB = 1775.9191 1-4 EEL = 24389.9750 VDWAALS = 29589.4438 EELEC = -311781.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 132351.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195657.3120 EKtot = 49855.5091 EPtot = -245512.8211 BOND = 1384.9398 ANGLE = 3775.4396 DIHED = 5352.8427 1-4 NB = 1789.9863 1-4 EEL = 24370.7568 VDWAALS = 29686.4234 EELEC = -311873.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 132352.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195657.0973 EKtot = 49835.6148 EPtot = -245492.7121 BOND = 1446.4582 ANGLE = 3695.3507 DIHED = 5392.3289 1-4 NB = 1780.8852 1-4 EEL = 24370.9542 VDWAALS = 29474.4644 EELEC = -311653.1536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 132353.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195658.3043 EKtot = 49822.4311 EPtot = -245480.7354 BOND = 1483.8632 ANGLE = 3714.1647 DIHED = 5401.1682 1-4 NB = 1772.2979 1-4 EEL = 24304.5929 VDWAALS = 29823.9347 EELEC = -311980.7571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 132354.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195657.1518 EKtot = 49712.0954 EPtot = -245369.2472 BOND = 1456.0583 ANGLE = 3710.5702 DIHED = 5390.8994 1-4 NB = 1761.8581 1-4 EEL = 24328.3246 VDWAALS = 30072.1415 EELEC = -312089.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 132355.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195657.3607 EKtot = 50007.5009 EPtot = -245664.8616 BOND = 1407.5796 ANGLE = 3715.2284 DIHED = 5426.1037 1-4 NB = 1787.0697 1-4 EEL = 24357.9247 VDWAALS = 29828.9468 EELEC = -312187.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 132356.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195658.1318 EKtot = 49799.8674 EPtot = -245457.9992 BOND = 1396.3306 ANGLE = 3788.2852 DIHED = 5376.6448 1-4 NB = 1790.8196 1-4 EEL = 24390.1115 VDWAALS = 29683.0993 EELEC = -311883.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 132357.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195658.5114 EKtot = 49880.3227 EPtot = -245538.8341 BOND = 1392.8907 ANGLE = 3799.3595 DIHED = 5387.7287 1-4 NB = 1799.3576 1-4 EEL = 24326.0669 VDWAALS = 29817.8707 EELEC = -312062.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 132358.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195657.5757 EKtot = 49920.4285 EPtot = -245578.0042 BOND = 1419.0414 ANGLE = 3740.8359 DIHED = 5384.9429 1-4 NB = 1805.7061 1-4 EEL = 24378.4234 VDWAALS = 29931.8015 EELEC = -312238.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 132359.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195657.8230 EKtot = 49816.6789 EPtot = -245474.5019 BOND = 1370.3672 ANGLE = 3709.0084 DIHED = 5399.3148 1-4 NB = 1805.6952 1-4 EEL = 24400.9520 VDWAALS = 29602.8620 EELEC = -311762.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 132360.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195657.2370 EKtot = 49922.6608 EPtot = -245579.8978 BOND = 1421.2664 ANGLE = 3767.2139 DIHED = 5425.7007 1-4 NB = 1776.1758 1-4 EEL = 24325.2820 VDWAALS = 29619.4001 EELEC = -311914.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 132361.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195658.6940 EKtot = 49958.3283 EPtot = -245617.0223 BOND = 1359.3662 ANGLE = 3676.2541 DIHED = 5405.9628 1-4 NB = 1775.3188 1-4 EEL = 24429.4986 VDWAALS = 29663.6097 EELEC = -311927.0325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 132362.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195660.4430 EKtot = 49751.9877 EPtot = -245412.4306 BOND = 1335.0767 ANGLE = 3668.4911 DIHED = 5444.9089 1-4 NB = 1816.5218 1-4 EEL = 24384.9945 VDWAALS = 29697.4724 EELEC = -311759.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 132363.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195656.7759 EKtot = 49947.0423 EPtot = -245603.8182 BOND = 1380.1697 ANGLE = 3722.9796 DIHED = 5386.4091 1-4 NB = 1753.4920 1-4 EEL = 24322.0916 VDWAALS = 30269.7309 EELEC = -312438.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 132364.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195659.3858 EKtot = 50038.9221 EPtot = -245698.3079 BOND = 1351.5578 ANGLE = 3662.1231 DIHED = 5413.3590 1-4 NB = 1832.3143 1-4 EEL = 24395.9428 VDWAALS = 29625.0213 EELEC = -311978.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 132365.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195657.8274 EKtot = 49738.1935 EPtot = -245396.0209 BOND = 1381.2708 ANGLE = 3714.6147 DIHED = 5433.6110 1-4 NB = 1750.7121 1-4 EEL = 24312.9993 VDWAALS = 29853.9812 EELEC = -311843.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 132366.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195657.7685 EKtot = 49849.6582 EPtot = -245507.4266 BOND = 1369.2875 ANGLE = 3767.6594 DIHED = 5382.3324 1-4 NB = 1770.1672 1-4 EEL = 24346.6600 VDWAALS = 30035.6451 EELEC = -312179.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 132367.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195657.9624 EKtot = 49890.3291 EPtot = -245548.2916 BOND = 1351.0963 ANGLE = 3775.2511 DIHED = 5368.8850 1-4 NB = 1818.1293 1-4 EEL = 24403.0499 VDWAALS = 29914.0327 EELEC = -312178.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 132368.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195656.3786 EKtot = 49989.9165 EPtot = -245646.2951 BOND = 1429.0897 ANGLE = 3739.7047 DIHED = 5437.4640 1-4 NB = 1787.7530 1-4 EEL = 24368.8297 VDWAALS = 29556.4914 EELEC = -311965.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 132369.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195656.8651 EKtot = 49781.5331 EPtot = -245438.3982 BOND = 1389.9898 ANGLE = 3783.0485 DIHED = 5411.1979 1-4 NB = 1763.8020 1-4 EEL = 24354.1379 VDWAALS = 29875.8974 EELEC = -312016.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 132370.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195657.8744 EKtot = 49644.4990 EPtot = -245302.3733 BOND = 1383.8049 ANGLE = 3757.2980 DIHED = 5404.1645 1-4 NB = 1814.2131 1-4 EEL = 24342.2666 VDWAALS = 30129.2446 EELEC = -312133.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 132371.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195656.9488 EKtot = 49882.9074 EPtot = -245539.8562 BOND = 1388.5171 ANGLE = 3705.9504 DIHED = 5392.4613 1-4 NB = 1767.2791 1-4 EEL = 24343.1649 VDWAALS = 30156.9752 EELEC = -312294.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 132372.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195657.4067 EKtot = 49733.1861 EPtot = -245390.5928 BOND = 1374.6486 ANGLE = 3618.2345 DIHED = 5445.6027 1-4 NB = 1814.6421 1-4 EEL = 24419.9795 VDWAALS = 29680.3372 EELEC = -311744.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 132373.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195657.5201 EKtot = 50054.0520 EPtot = -245711.5721 BOND = 1386.5212 ANGLE = 3660.8929 DIHED = 5407.1530 1-4 NB = 1793.9289 1-4 EEL = 24384.2529 VDWAALS = 29643.5889 EELEC = -311987.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 132374.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195657.9195 EKtot = 49882.7699 EPtot = -245540.6894 BOND = 1370.7829 ANGLE = 3674.5692 DIHED = 5398.1915 1-4 NB = 1811.7217 1-4 EEL = 24456.6453 VDWAALS = 29837.4624 EELEC = -312090.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 132375.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195657.2971 EKtot = 50050.3438 EPtot = -245707.6409 BOND = 1405.9195 ANGLE = 3668.9888 DIHED = 5407.1089 1-4 NB = 1766.3060 1-4 EEL = 24389.3899 VDWAALS = 30041.4895 EELEC = -312386.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 132376.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195658.4561 EKtot = 49909.2357 EPtot = -245567.6917 BOND = 1359.6107 ANGLE = 3672.3612 DIHED = 5398.8689 1-4 NB = 1839.8758 1-4 EEL = 24404.6652 VDWAALS = 29668.3097 EELEC = -311911.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 132377.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195657.3883 EKtot = 49736.1824 EPtot = -245393.5707 BOND = 1437.2616 ANGLE = 3694.1790 DIHED = 5403.1943 1-4 NB = 1767.4996 1-4 EEL = 24357.9234 VDWAALS = 29685.6469 EELEC = -311739.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 132378.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195657.2458 EKtot = 49960.9108 EPtot = -245618.1567 BOND = 1367.8357 ANGLE = 3762.7002 DIHED = 5421.8862 1-4 NB = 1789.6574 1-4 EEL = 24414.1869 VDWAALS = 29749.9786 EELEC = -312124.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 132379.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195655.9371 EKtot = 49934.6415 EPtot = -245590.5786 BOND = 1410.2124 ANGLE = 3784.8953 DIHED = 5422.5838 1-4 NB = 1776.8261 1-4 EEL = 24323.5734 VDWAALS = 30280.3817 EELEC = -312589.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 132380.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195658.2022 EKtot = 49933.6768 EPtot = -245591.8791 BOND = 1333.0151 ANGLE = 3696.9700 DIHED = 5412.3349 1-4 NB = 1780.1924 1-4 EEL = 24386.1161 VDWAALS = 29845.7274 EELEC = -312046.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 132381.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195656.7956 EKtot = 49803.5278 EPtot = -245460.3234 BOND = 1380.8211 ANGLE = 3733.1966 DIHED = 5385.9318 1-4 NB = 1757.5235 1-4 EEL = 24400.8407 VDWAALS = 30178.0426 EELEC = -312296.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 132382.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195656.7642 EKtot = 49975.7043 EPtot = -245632.4685 BOND = 1410.9898 ANGLE = 3672.3468 DIHED = 5385.4380 1-4 NB = 1787.7976 1-4 EEL = 24404.1594 VDWAALS = 29740.8000 EELEC = -312034.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 132383.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195656.9600 EKtot = 49774.9116 EPtot = -245431.8715 BOND = 1400.2796 ANGLE = 3683.2661 DIHED = 5400.3135 1-4 NB = 1797.3575 1-4 EEL = 24463.3929 VDWAALS = 29655.7085 EELEC = -311832.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 132384.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195657.9030 EKtot = 49961.9888 EPtot = -245619.8917 BOND = 1407.8033 ANGLE = 3653.8210 DIHED = 5414.7392 1-4 NB = 1784.5940 1-4 EEL = 24414.0609 VDWAALS = 29734.2936 EELEC = -312029.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 132385.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195657.2477 EKtot = 49913.1980 EPtot = -245570.4458 BOND = 1425.8486 ANGLE = 3634.0854 DIHED = 5376.2249 1-4 NB = 1791.8143 1-4 EEL = 24427.3199 VDWAALS = 29977.1015 EELEC = -312202.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 132386.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195657.2310 EKtot = 49793.5266 EPtot = -245450.7576 BOND = 1490.6169 ANGLE = 3680.1286 DIHED = 5383.3614 1-4 NB = 1785.0532 1-4 EEL = 24391.6721 VDWAALS = 30425.1657 EELEC = -312606.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 132387.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195658.4388 EKtot = 49958.0258 EPtot = -245616.4646 BOND = 1421.8935 ANGLE = 3742.2538 DIHED = 5372.1641 1-4 NB = 1789.7777 1-4 EEL = 24425.7652 VDWAALS = 29994.8901 EELEC = -312363.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 132388.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195657.3684 EKtot = 49908.6026 EPtot = -245565.9710 BOND = 1386.1470 ANGLE = 3658.9733 DIHED = 5413.4265 1-4 NB = 1791.1273 1-4 EEL = 24455.7667 VDWAALS = 29917.7614 EELEC = -312189.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 132389.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195657.2172 EKtot = 49775.8169 EPtot = -245433.0342 BOND = 1396.7147 ANGLE = 3754.5017 DIHED = 5346.4023 1-4 NB = 1779.6960 1-4 EEL = 24441.3045 VDWAALS = 29883.6663 EELEC = -312035.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 132390.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195656.1402 EKtot = 49881.6205 EPtot = -245537.7607 BOND = 1405.8336 ANGLE = 3689.6012 DIHED = 5400.2972 1-4 NB = 1821.0296 1-4 EEL = 24401.7381 VDWAALS = 30025.3729 EELEC = -312281.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 132391.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195657.6229 EKtot = 49744.3155 EPtot = -245401.9384 BOND = 1409.3179 ANGLE = 3632.4428 DIHED = 5392.7091 1-4 NB = 1802.7985 1-4 EEL = 24427.4284 VDWAALS = 29341.9796 EELEC = -311408.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 132392.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195656.6900 EKtot = 49958.8753 EPtot = -245615.5654 BOND = 1437.0506 ANGLE = 3660.9846 DIHED = 5378.8237 1-4 NB = 1749.6079 1-4 EEL = 24421.9029 VDWAALS = 29504.3112 EELEC = -311768.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 132393.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195658.1706 EKtot = 49712.3746 EPtot = -245370.5452 BOND = 1389.4456 ANGLE = 3711.4340 DIHED = 5401.9497 1-4 NB = 1762.1244 1-4 EEL = 24415.5326 VDWAALS = 29435.5116 EELEC = -311486.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 132394.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195657.6418 EKtot = 50127.3776 EPtot = -245785.0194 BOND = 1358.7983 ANGLE = 3638.2015 DIHED = 5362.9897 1-4 NB = 1801.4171 1-4 EEL = 24511.8111 VDWAALS = 30464.2272 EELEC = -312922.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 132395.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195657.0990 EKtot = 49869.2878 EPtot = -245526.3868 BOND = 1368.1737 ANGLE = 3636.4373 DIHED = 5428.7225 1-4 NB = 1781.5967 1-4 EEL = 24442.9300 VDWAALS = 29745.2683 EELEC = -311929.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 132396.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195656.3954 EKtot = 49689.6180 EPtot = -245346.0134 BOND = 1373.1842 ANGLE = 3633.4521 DIHED = 5371.0679 1-4 NB = 1818.8687 1-4 EEL = 24374.7986 VDWAALS = 29968.5126 EELEC = -311885.8975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 132397.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195656.5920 EKtot = 49639.7943 EPtot = -245296.3863 BOND = 1408.0140 ANGLE = 3620.7837 DIHED = 5428.5322 1-4 NB = 1785.2055 1-4 EEL = 24391.0263 VDWAALS = 29723.9761 EELEC = -311653.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 132398.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195656.6580 EKtot = 49900.2048 EPtot = -245556.8629 BOND = 1440.0083 ANGLE = 3708.8960 DIHED = 5398.2777 1-4 NB = 1786.0957 1-4 EEL = 24367.7572 VDWAALS = 30038.8536 EELEC = -312296.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 132399.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195657.0160 EKtot = 49744.4847 EPtot = -245401.5007 BOND = 1377.2205 ANGLE = 3699.6677 DIHED = 5405.2073 1-4 NB = 1791.6710 1-4 EEL = 24353.5580 VDWAALS = 29934.3104 EELEC = -311963.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 132400.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195657.2576 EKtot = 49755.2912 EPtot = -245412.5488 BOND = 1373.1024 ANGLE = 3658.2028 DIHED = 5377.3176 1-4 NB = 1822.0740 1-4 EEL = 24458.7684 VDWAALS = 29675.8727 EELEC = -311777.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 132401.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195657.7707 EKtot = 49886.8610 EPtot = -245544.6316 BOND = 1379.3960 ANGLE = 3694.5119 DIHED = 5395.9176 1-4 NB = 1785.8839 1-4 EEL = 24383.9766 VDWAALS = 30367.0851 EELEC = -312551.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 132402.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195658.1621 EKtot = 49887.5545 EPtot = -245545.7166 BOND = 1325.1687 ANGLE = 3745.2835 DIHED = 5401.9258 1-4 NB = 1801.9674 1-4 EEL = 24344.3067 VDWAALS = 30241.5598 EELEC = -312405.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 132403.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195656.7937 EKtot = 50039.3279 EPtot = -245696.1216 BOND = 1395.1752 ANGLE = 3670.9980 DIHED = 5400.6463 1-4 NB = 1807.3413 1-4 EEL = 24414.0791 VDWAALS = 30107.1010 EELEC = -312491.4627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 132404.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195655.7270 EKtot = 49717.0552 EPtot = -245372.7822 BOND = 1453.3274 ANGLE = 3768.2837 DIHED = 5400.8766 1-4 NB = 1757.6590 1-4 EEL = 24327.4331 VDWAALS = 29713.9029 EELEC = -311794.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 132405.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195658.1478 EKtot = 49906.1540 EPtot = -245564.3017 BOND = 1381.5189 ANGLE = 3696.1801 DIHED = 5395.4172 1-4 NB = 1772.8124 1-4 EEL = 24373.1181 VDWAALS = 30029.9366 EELEC = -312213.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 132406.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195657.5335 EKtot = 49805.7491 EPtot = -245463.2826 BOND = 1400.3372 ANGLE = 3665.0112 DIHED = 5381.6835 1-4 NB = 1770.8696 1-4 EEL = 24402.6171 VDWAALS = 29721.1696 EELEC = -311804.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 132407.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195657.2415 EKtot = 49593.5856 EPtot = -245250.8271 BOND = 1404.8664 ANGLE = 3749.1901 DIHED = 5421.5689 1-4 NB = 1826.0543 1-4 EEL = 24442.6364 VDWAALS = 29693.4431 EELEC = -311788.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 132408.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195656.7738 EKtot = 49982.9702 EPtot = -245639.7439 BOND = 1416.1998 ANGLE = 3735.8650 DIHED = 5410.6855 1-4 NB = 1782.5284 1-4 EEL = 24373.8308 VDWAALS = 30170.5910 EELEC = -312529.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 132409.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195657.0036 EKtot = 49731.5826 EPtot = -245388.5862 BOND = 1401.5789 ANGLE = 3758.1772 DIHED = 5411.0307 1-4 NB = 1789.8114 1-4 EEL = 24398.9218 VDWAALS = 29646.1566 EELEC = -311794.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 132410.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195658.7421 EKtot = 50112.8453 EPtot = -245771.5875 BOND = 1370.6982 ANGLE = 3697.7298 DIHED = 5424.1935 1-4 NB = 1825.6991 1-4 EEL = 24432.6223 VDWAALS = 29889.5423 EELEC = -312412.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 132411.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195658.5172 EKtot = 49975.9157 EPtot = -245634.4328 BOND = 1404.8358 ANGLE = 3737.4434 DIHED = 5398.0078 1-4 NB = 1803.6530 1-4 EEL = 24383.3148 VDWAALS = 29577.7245 EELEC = -311939.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 132412.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195657.3602 EKtot = 49956.9509 EPtot = -245614.3111 BOND = 1393.4967 ANGLE = 3692.5682 DIHED = 5408.2198 1-4 NB = 1784.8942 1-4 EEL = 24360.4869 VDWAALS = 30012.7484 EELEC = -312266.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 132413.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195656.3287 EKtot = 49775.5327 EPtot = -245431.8614 BOND = 1390.6989 ANGLE = 3730.1859 DIHED = 5427.9352 1-4 NB = 1779.3498 1-4 EEL = 24378.2319 VDWAALS = 29968.9146 EELEC = -312107.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 132414.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195656.9609 EKtot = 49865.2376 EPtot = -245522.1985 BOND = 1358.2161 ANGLE = 3678.6730 DIHED = 5437.9987 1-4 NB = 1806.7527 1-4 EEL = 24429.4456 VDWAALS = 29934.0200 EELEC = -312167.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 132415.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195656.9976 EKtot = 49925.7816 EPtot = -245582.7792 BOND = 1389.4783 ANGLE = 3658.8729 DIHED = 5386.3556 1-4 NB = 1781.3155 1-4 EEL = 24448.5312 VDWAALS = 29953.9071 EELEC = -312201.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 132416.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195659.9015 EKtot = 50056.5689 EPtot = -245716.4705 BOND = 1365.7775 ANGLE = 3657.3992 DIHED = 5391.0699 1-4 NB = 1799.3859 1-4 EEL = 24388.7695 VDWAALS = 29640.9596 EELEC = -311959.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 132417.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195657.8224 EKtot = 49990.4101 EPtot = -245648.2325 BOND = 1407.0680 ANGLE = 3742.6100 DIHED = 5379.5114 1-4 NB = 1774.3008 1-4 EEL = 24336.4583 VDWAALS = 29919.8842 EELEC = -312208.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 132418.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195657.5900 EKtot = 49743.6847 EPtot = -245401.2746 BOND = 1437.1177 ANGLE = 3649.9664 DIHED = 5387.1800 1-4 NB = 1795.0882 1-4 EEL = 24428.9988 VDWAALS = 29747.6439 EELEC = -311847.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 132419.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195656.3227 EKtot = 49940.1990 EPtot = -245596.5218 BOND = 1387.1267 ANGLE = 3706.6698 DIHED = 5378.4788 1-4 NB = 1827.8870 1-4 EEL = 24481.7796 VDWAALS = 29879.1709 EELEC = -312257.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 132420.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195657.9372 EKtot = 49916.2605 EPtot = -245574.1977 BOND = 1462.1525 ANGLE = 3658.6406 DIHED = 5420.4302 1-4 NB = 1788.5673 1-4 EEL = 24384.5790 VDWAALS = 30163.6250 EELEC = -312452.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 132421.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195656.9291 EKtot = 49831.6353 EPtot = -245488.5644 BOND = 1365.8606 ANGLE = 3707.6252 DIHED = 5402.9250 1-4 NB = 1798.3139 1-4 EEL = 24438.0089 VDWAALS = 29588.5251 EELEC = -311789.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 132422.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195656.9859 EKtot = 49942.8294 EPtot = -245599.8153 BOND = 1371.6487 ANGLE = 3742.3491 DIHED = 5385.6258 1-4 NB = 1827.2431 1-4 EEL = 24460.4990 VDWAALS = 29858.4223 EELEC = -312245.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 132423.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195657.6064 EKtot = 49706.2562 EPtot = -245363.8626 BOND = 1467.7935 ANGLE = 3630.4767 DIHED = 5387.2256 1-4 NB = 1765.9536 1-4 EEL = 24337.9868 VDWAALS = 29845.0997 EELEC = -311798.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 132424.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195657.8408 EKtot = 49872.2106 EPtot = -245530.0513 BOND = 1418.1071 ANGLE = 3730.8418 DIHED = 5426.9082 1-4 NB = 1761.9221 1-4 EEL = 24396.0458 VDWAALS = 29600.2561 EELEC = -311864.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 132425.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195656.7985 EKtot = 49815.5211 EPtot = -245472.3196 BOND = 1391.4067 ANGLE = 3785.0225 DIHED = 5440.1440 1-4 NB = 1785.6286 1-4 EEL = 24367.5341 VDWAALS = 29683.9160 EELEC = -311925.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 132426.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195656.8181 EKtot = 49790.9420 EPtot = -245447.7601 BOND = 1368.1678 ANGLE = 3740.9324 DIHED = 5430.5772 1-4 NB = 1780.8554 1-4 EEL = 24378.6947 VDWAALS = 29817.4451 EELEC = -311964.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 132427.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195658.2866 EKtot = 50005.3013 EPtot = -245663.5879 BOND = 1346.2992 ANGLE = 3761.3210 DIHED = 5424.0586 1-4 NB = 1803.8311 1-4 EEL = 24354.9509 VDWAALS = 29827.6390 EELEC = -312181.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 132428.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195657.4579 EKtot = 49742.2267 EPtot = -245399.6847 BOND = 1413.1412 ANGLE = 3662.7731 DIHED = 5403.2818 1-4 NB = 1773.5831 1-4 EEL = 24337.1164 VDWAALS = 30036.8839 EELEC = -312026.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 132429.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195656.9342 EKtot = 49639.0966 EPtot = -245296.0309 BOND = 1328.9622 ANGLE = 3744.8204 DIHED = 5409.8990 1-4 NB = 1777.2485 1-4 EEL = 24365.8716 VDWAALS = 30237.4337 EELEC = -312160.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 132430.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195657.6034 EKtot = 50024.7580 EPtot = -245682.3613 BOND = 1391.7357 ANGLE = 3695.4049 DIHED = 5389.2975 1-4 NB = 1794.0710 1-4 EEL = 24415.8519 VDWAALS = 30103.7766 EELEC = -312472.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 132431.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195655.6376 EKtot = 49785.8902 EPtot = -245441.5278 BOND = 1337.5364 ANGLE = 3749.2652 DIHED = 5397.1662 1-4 NB = 1792.6006 1-4 EEL = 24407.4855 VDWAALS = 30335.8395 EELEC = -312461.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 132432.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195657.6016 EKtot = 49922.7907 EPtot = -245580.3923 BOND = 1348.3681 ANGLE = 3693.3614 DIHED = 5419.3414 1-4 NB = 1784.1726 1-4 EEL = 24393.0633 VDWAALS = 30001.6498 EELEC = -312220.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 132433.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -195655.9945 EKtot = 49587.5665 EPtot = -245243.5611 BOND = 1411.5572 ANGLE = 3667.6409 DIHED = 5422.1853 1-4 NB = 1789.4025 1-4 EEL = 24392.7316 VDWAALS = 30129.8385 EELEC = -312056.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 132434.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195656.4143 EKtot = 49729.1745 EPtot = -245385.5887 BOND = 1404.2716 ANGLE = 3738.7335 DIHED = 5389.6298 1-4 NB = 1795.4482 1-4 EEL = 24356.8657 VDWAALS = 30040.4662 EELEC = -312111.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 132435.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195658.5246 EKtot = 49953.5554 EPtot = -245612.0800 BOND = 1382.9621 ANGLE = 3678.8483 DIHED = 5394.5500 1-4 NB = 1814.3160 1-4 EEL = 24351.0210 VDWAALS = 29839.9197 EELEC = -312073.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 132436.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195656.4387 EKtot = 49907.9021 EPtot = -245564.3408 BOND = 1380.9557 ANGLE = 3696.3824 DIHED = 5421.8037 1-4 NB = 1782.3387 1-4 EEL = 24329.5611 VDWAALS = 29774.0408 EELEC = -311949.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 132437.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195658.9992 EKtot = 49744.4572 EPtot = -245403.4564 BOND = 1398.8167 ANGLE = 3699.3197 DIHED = 5436.9605 1-4 NB = 1793.0115 1-4 EEL = 24381.5137 VDWAALS = 29595.2818 EELEC = -311708.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 132438.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195658.9193 EKtot = 50126.4838 EPtot = -245785.4031 BOND = 1396.6916 ANGLE = 3706.8165 DIHED = 5406.7843 1-4 NB = 1836.2785 1-4 EEL = 24427.1935 VDWAALS = 29775.2294 EELEC = -312334.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 132439.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195658.3048 EKtot = 49741.8488 EPtot = -245400.1537 BOND = 1369.9582 ANGLE = 3746.7207 DIHED = 5433.7905 1-4 NB = 1797.1673 1-4 EEL = 24359.4546 VDWAALS = 29362.8702 EELEC = -311470.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 132440.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195658.8273 EKtot = 50024.0316 EPtot = -245682.8589 BOND = 1323.6548 ANGLE = 3697.9313 DIHED = 5417.4974 1-4 NB = 1796.1388 1-4 EEL = 24444.6688 VDWAALS = 30316.1244 EELEC = -312678.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 132441.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195657.4315 EKtot = 49830.3675 EPtot = -245487.7990 BOND = 1429.0780 ANGLE = 3700.8446 DIHED = 5364.7032 1-4 NB = 1816.7693 1-4 EEL = 24347.2764 VDWAALS = 29537.2951 EELEC = -311683.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 132442.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195657.7731 EKtot = 49783.0981 EPtot = -245440.8711 BOND = 1408.4512 ANGLE = 3702.6558 DIHED = 5420.4771 1-4 NB = 1777.8276 1-4 EEL = 24259.2038 VDWAALS = 29833.7157 EELEC = -311843.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 132443.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195657.4835 EKtot = 49711.3752 EPtot = -245368.8587 BOND = 1394.5111 ANGLE = 3659.2912 DIHED = 5392.8350 1-4 NB = 1770.6232 1-4 EEL = 24319.1371 VDWAALS = 30069.2409 EELEC = -311974.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 132444.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195656.5980 EKtot = 49692.2681 EPtot = -245348.8661 BOND = 1395.8372 ANGLE = 3717.5278 DIHED = 5414.1984 1-4 NB = 1778.2095 1-4 EEL = 24307.1579 VDWAALS = 29595.0115 EELEC = -311556.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 132445.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195656.3963 EKtot = 49782.8065 EPtot = -245439.2027 BOND = 1406.3024 ANGLE = 3734.9262 DIHED = 5381.6132 1-4 NB = 1795.8098 1-4 EEL = 24392.8758 VDWAALS = 30000.1250 EELEC = -312150.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 132446.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195656.9356 EKtot = 49767.1340 EPtot = -245424.0697 BOND = 1402.3092 ANGLE = 3711.3924 DIHED = 5363.2589 1-4 NB = 1802.1514 1-4 EEL = 24381.0220 VDWAALS = 30201.3947 EELEC = -312285.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 132447.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195657.4613 EKtot = 49905.3486 EPtot = -245562.8098 BOND = 1415.7926 ANGLE = 3698.4930 DIHED = 5401.3359 1-4 NB = 1784.0289 1-4 EEL = 24330.7125 VDWAALS = 29425.4690 EELEC = -311618.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 132448.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195658.7373 EKtot = 49880.3033 EPtot = -245539.0406 BOND = 1397.5432 ANGLE = 3718.9594 DIHED = 5423.1870 1-4 NB = 1815.8944 1-4 EEL = 24373.2771 VDWAALS = 29918.5939 EELEC = -312186.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 132449.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195659.2560 EKtot = 49976.2183 EPtot = -245635.4742 BOND = 1421.7924 ANGLE = 3692.0411 DIHED = 5445.1833 1-4 NB = 1796.3599 1-4 EEL = 24358.7160 VDWAALS = 30214.5903 EELEC = -312564.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 132450.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195658.4581 EKtot = 49911.5467 EPtot = -245570.0048 BOND = 1375.6019 ANGLE = 3714.8215 DIHED = 5424.8472 1-4 NB = 1810.1074 1-4 EEL = 24384.3035 VDWAALS = 29876.8202 EELEC = -312156.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 132451.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195657.4134 EKtot = 49853.2349 EPtot = -245510.6483 BOND = 1341.1385 ANGLE = 3769.4416 DIHED = 5425.0061 1-4 NB = 1805.9080 1-4 EEL = 24219.5564 VDWAALS = 30230.8344 EELEC = -312302.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 132452.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195656.7661 EKtot = 50028.9124 EPtot = -245685.6785 BOND = 1387.2698 ANGLE = 3702.7355 DIHED = 5402.9217 1-4 NB = 1797.8560 1-4 EEL = 24360.9167 VDWAALS = 29681.5340 EELEC = -312018.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 132453.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195658.6646 EKtot = 50063.9333 EPtot = -245722.5979 BOND = 1377.7775 ANGLE = 3674.0224 DIHED = 5402.4136 1-4 NB = 1784.0277 1-4 EEL = 24327.2278 VDWAALS = 29802.3491 EELEC = -312090.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 132454.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195656.5840 EKtot = 49943.6357 EPtot = -245600.2198 BOND = 1392.9887 ANGLE = 3711.0930 DIHED = 5413.5634 1-4 NB = 1783.7224 1-4 EEL = 24323.2193 VDWAALS = 29468.4964 EELEC = -311693.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 132455.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195657.6491 EKtot = 49670.9249 EPtot = -245328.5740 BOND = 1432.7533 ANGLE = 3655.0933 DIHED = 5386.9468 1-4 NB = 1813.4947 1-4 EEL = 24332.2075 VDWAALS = 29427.9155 EELEC = -311376.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 132456.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195657.9507 EKtot = 49833.8350 EPtot = -245491.7857 BOND = 1359.7863 ANGLE = 3628.1172 DIHED = 5432.8221 1-4 NB = 1814.4684 1-4 EEL = 24339.0417 VDWAALS = 29817.9655 EELEC = -311883.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 132457.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195657.6485 EKtot = 49822.4896 EPtot = -245480.1381 BOND = 1468.8316 ANGLE = 3718.1327 DIHED = 5421.6590 1-4 NB = 1816.9874 1-4 EEL = 24344.4497 VDWAALS = 29998.9157 EELEC = -312249.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 132458.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195657.1456 EKtot = 49956.7055 EPtot = -245613.8512 BOND = 1417.7277 ANGLE = 3611.6210 DIHED = 5361.4410 1-4 NB = 1804.0701 1-4 EEL = 24392.5490 VDWAALS = 30110.9099 EELEC = -312312.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 132459.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195658.4182 EKtot = 50053.3925 EPtot = -245711.8107 BOND = 1389.7668 ANGLE = 3716.3552 DIHED = 5347.1825 1-4 NB = 1798.8371 1-4 EEL = 24349.8976 VDWAALS = 29887.0891 EELEC = -312200.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 132460.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195658.5948 EKtot = 49688.9347 EPtot = -245347.5295 BOND = 1389.9964 ANGLE = 3715.1924 DIHED = 5351.5725 1-4 NB = 1776.8303 1-4 EEL = 24325.0340 VDWAALS = 29515.2535 EELEC = -311421.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 132461.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195658.5757 EKtot = 49963.5944 EPtot = -245622.1701 BOND = 1410.9039 ANGLE = 3702.0680 DIHED = 5356.8566 1-4 NB = 1782.8077 1-4 EEL = 24332.0334 VDWAALS = 29725.7792 EELEC = -311932.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 132462.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195657.4329 EKtot = 49609.0395 EPtot = -245266.4723 BOND = 1418.0497 ANGLE = 3718.4401 DIHED = 5391.4160 1-4 NB = 1782.2186 1-4 EEL = 24316.6636 VDWAALS = 29482.9528 EELEC = -311376.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 132463.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195656.1626 EKtot = 49726.7767 EPtot = -245382.9393 BOND = 1364.5507 ANGLE = 3713.6965 DIHED = 5403.7847 1-4 NB = 1784.0712 1-4 EEL = 24352.7945 VDWAALS = 29900.1153 EELEC = -311901.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 132464.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -195656.2787 EKtot = 49557.1218 EPtot = -245213.4005 BOND = 1473.5484 ANGLE = 3693.2157 DIHED = 5365.3697 1-4 NB = 1787.8863 1-4 EEL = 24408.6661 VDWAALS = 30360.5159 EELEC = -312302.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 132465.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195657.9289 EKtot = 49660.0009 EPtot = -245317.9298 BOND = 1436.3642 ANGLE = 3711.6529 DIHED = 5398.1692 1-4 NB = 1759.1599 1-4 EEL = 24338.7981 VDWAALS = 29941.3505 EELEC = -311903.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 132466.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195658.0519 EKtot = 49860.9140 EPtot = -245518.9659 BOND = 1409.4366 ANGLE = 3645.0934 DIHED = 5406.1877 1-4 NB = 1816.2124 1-4 EEL = 24378.3647 VDWAALS = 29525.8530 EELEC = -311700.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 132467.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195656.0279 EKtot = 49807.2645 EPtot = -245463.2924 BOND = 1359.4887 ANGLE = 3790.4291 DIHED = 5418.7691 1-4 NB = 1815.9051 1-4 EEL = 24396.1643 VDWAALS = 29597.1842 EELEC = -311841.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 132468.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195656.6202 EKtot = 49818.8461 EPtot = -245475.4663 BOND = 1448.2331 ANGLE = 3709.2540 DIHED = 5427.6419 1-4 NB = 1781.6332 1-4 EEL = 24369.4555 VDWAALS = 29541.3778 EELEC = -311753.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 132469.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195657.2007 EKtot = 49830.5309 EPtot = -245487.7316 BOND = 1352.4324 ANGLE = 3711.4661 DIHED = 5389.2068 1-4 NB = 1802.1015 1-4 EEL = 24384.5832 VDWAALS = 30244.2333 EELEC = -312371.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 132470.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195658.8695 EKtot = 49903.8069 EPtot = -245562.6764 BOND = 1354.5944 ANGLE = 3726.7071 DIHED = 5423.2207 1-4 NB = 1787.2241 1-4 EEL = 24365.8446 VDWAALS = 30040.3682 EELEC = -312260.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 132471.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -195656.3473 EKtot = 49479.5575 EPtot = -245135.9048 BOND = 1440.8537 ANGLE = 3735.8817 DIHED = 5419.8533 1-4 NB = 1795.0733 1-4 EEL = 24320.2441 VDWAALS = 29995.5321 EELEC = -311843.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 132472.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -195657.7114 EKtot = 49632.1004 EPtot = -245289.8118 BOND = 1370.8095 ANGLE = 3596.6993 DIHED = 5399.2273 1-4 NB = 1843.7627 1-4 EEL = 24396.7878 VDWAALS = 29854.8158 EELEC = -311751.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 132473.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195655.8681 EKtot = 49809.8986 EPtot = -245465.7668 BOND = 1393.6152 ANGLE = 3720.0150 DIHED = 5386.7718 1-4 NB = 1786.8033 1-4 EEL = 24336.0052 VDWAALS = 29701.7242 EELEC = -311790.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 132474.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195656.1833 EKtot = 49685.3333 EPtot = -245341.5166 BOND = 1398.4604 ANGLE = 3721.9195 DIHED = 5401.8149 1-4 NB = 1762.0699 1-4 EEL = 24345.1842 VDWAALS = 29832.5811 EELEC = -311803.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 132475.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195656.6873 EKtot = 49663.5736 EPtot = -245320.2609 BOND = 1411.8546 ANGLE = 3733.5919 DIHED = 5415.1665 1-4 NB = 1761.7556 1-4 EEL = 24292.4245 VDWAALS = 29911.6607 EELEC = -311846.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 132476.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195656.2358 EKtot = 49795.8881 EPtot = -245452.1239 BOND = 1401.6432 ANGLE = 3663.7736 DIHED = 5398.8708 1-4 NB = 1807.1972 1-4 EEL = 24384.6244 VDWAALS = 30031.4010 EELEC = -312139.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 132477.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195657.5370 EKtot = 49858.4522 EPtot = -245515.9892 BOND = 1365.0811 ANGLE = 3680.9537 DIHED = 5384.3732 1-4 NB = 1771.1986 1-4 EEL = 24401.7456 VDWAALS = 29959.1377 EELEC = -312078.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 132478.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -195656.3493 EKtot = 49603.0944 EPtot = -245259.4438 BOND = 1436.5984 ANGLE = 3766.3639 DIHED = 5427.1979 1-4 NB = 1755.3378 1-4 EEL = 24298.2269 VDWAALS = 29259.1847 EELEC = -311202.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 132479.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195659.2459 EKtot = 50024.2221 EPtot = -245683.4680 BOND = 1399.1591 ANGLE = 3585.5097 DIHED = 5379.1662 1-4 NB = 1776.7687 1-4 EEL = 24355.1126 VDWAALS = 30073.8447 EELEC = -312253.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 132480.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195657.6530 EKtot = 50055.0909 EPtot = -245712.7439 BOND = 1384.1971 ANGLE = 3625.6788 DIHED = 5362.6316 1-4 NB = 1761.5025 1-4 EEL = 24368.6827 VDWAALS = 29476.4424 EELEC = -311691.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 132481.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195657.1862 EKtot = 49842.4860 EPtot = -245499.6722 BOND = 1376.6876 ANGLE = 3701.8838 DIHED = 5385.5692 1-4 NB = 1780.2595 1-4 EEL = 24348.7004 VDWAALS = 29785.4975 EELEC = -311878.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 132482.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195656.3142 EKtot = 49872.3025 EPtot = -245528.6167 BOND = 1415.5050 ANGLE = 3662.7122 DIHED = 5385.7349 1-4 NB = 1823.4652 1-4 EEL = 24379.4901 VDWAALS = 29933.3430 EELEC = -312128.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 132483.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195657.8352 EKtot = 49722.2680 EPtot = -245380.1032 BOND = 1387.9966 ANGLE = 3652.7596 DIHED = 5386.7417 1-4 NB = 1818.5322 1-4 EEL = 24386.3761 VDWAALS = 30358.7885 EELEC = -312371.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 132484.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195656.5469 EKtot = 49855.6871 EPtot = -245512.2340 BOND = 1404.6689 ANGLE = 3639.1657 DIHED = 5401.5751 1-4 NB = 1777.8790 1-4 EEL = 24342.6560 VDWAALS = 29732.7983 EELEC = -311810.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 132485.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195656.4335 EKtot = 49983.8890 EPtot = -245640.3224 BOND = 1438.0097 ANGLE = 3736.2533 DIHED = 5367.3167 1-4 NB = 1754.8926 1-4 EEL = 24245.0238 VDWAALS = 29670.8060 EELEC = -311852.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 132486.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195656.8046 EKtot = 50075.6954 EPtot = -245732.5000 BOND = 1374.2930 ANGLE = 3667.2078 DIHED = 5405.0110 1-4 NB = 1790.2293 1-4 EEL = 24363.4930 VDWAALS = 30197.4157 EELEC = -312530.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 132487.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195655.0986 EKtot = 49849.5034 EPtot = -245504.6021 BOND = 1386.2810 ANGLE = 3737.9904 DIHED = 5393.7151 1-4 NB = 1792.1217 1-4 EEL = 24263.7308 VDWAALS = 30447.1934 EELEC = -312525.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 132488.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195656.8081 EKtot = 49980.9125 EPtot = -245637.7206 BOND = 1332.4448 ANGLE = 3706.9721 DIHED = 5396.3582 1-4 NB = 1800.3483 1-4 EEL = 24327.3308 VDWAALS = 30349.0143 EELEC = -312550.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 132489.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195657.4536 EKtot = 50057.5057 EPtot = -245714.9593 BOND = 1378.1081 ANGLE = 3729.5055 DIHED = 5374.1409 1-4 NB = 1787.3818 1-4 EEL = 24350.0099 VDWAALS = 30169.9357 EELEC = -312504.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 132490.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195659.2194 EKtot = 50158.3043 EPtot = -245817.5237 BOND = 1335.2553 ANGLE = 3673.1975 DIHED = 5388.7808 1-4 NB = 1801.2811 1-4 EEL = 24345.9442 VDWAALS = 30131.6747 EELEC = -312493.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 132491.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195656.8557 EKtot = 50191.3495 EPtot = -245848.2052 BOND = 1422.1118 ANGLE = 3664.3821 DIHED = 5380.3416 1-4 NB = 1783.5774 1-4 EEL = 24330.3410 VDWAALS = 29751.2771 EELEC = -312180.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 132492.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195655.0390 EKtot = 49710.3808 EPtot = -245365.4198 BOND = 1411.3831 ANGLE = 3671.5792 DIHED = 5380.4527 1-4 NB = 1777.7342 1-4 EEL = 24310.1916 VDWAALS = 29611.2479 EELEC = -311528.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 132493.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195656.5145 EKtot = 49880.6936 EPtot = -245537.2081 BOND = 1380.3011 ANGLE = 3693.4746 DIHED = 5386.3231 1-4 NB = 1773.9965 1-4 EEL = 24320.5189 VDWAALS = 29980.1757 EELEC = -312071.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 132494.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195657.7541 EKtot = 49785.7836 EPtot = -245443.5377 BOND = 1404.2310 ANGLE = 3600.5390 DIHED = 5409.1637 1-4 NB = 1783.7118 1-4 EEL = 24370.4802 VDWAALS = 29577.0831 EELEC = -311588.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 132495.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195657.9749 EKtot = 49866.7907 EPtot = -245524.7656 BOND = 1374.8009 ANGLE = 3660.9450 DIHED = 5397.4187 1-4 NB = 1792.0286 1-4 EEL = 24333.0778 VDWAALS = 29615.9455 EELEC = -311698.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 132496.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195656.4936 EKtot = 49747.5663 EPtot = -245404.0599 BOND = 1359.7627 ANGLE = 3760.3479 DIHED = 5396.9637 1-4 NB = 1805.2851 1-4 EEL = 24340.8173 VDWAALS = 30095.4941 EELEC = -312162.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 132497.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195656.4894 EKtot = 49799.6367 EPtot = -245456.1261 BOND = 1386.9620 ANGLE = 3758.3160 DIHED = 5435.7143 1-4 NB = 1795.1991 1-4 EEL = 24308.0346 VDWAALS = 29854.0826 EELEC = -311994.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 132498.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -195657.2388 EKtot = 49583.8899 EPtot = -245241.1287 BOND = 1424.8385 ANGLE = 3704.8990 DIHED = 5421.1665 1-4 NB = 1773.1680 1-4 EEL = 24340.0692 VDWAALS = 30270.6151 EELEC = -312175.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 132499.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195655.1764 EKtot = 49882.8249 EPtot = -245538.0013 BOND = 1460.6609 ANGLE = 3692.8064 DIHED = 5355.5582 1-4 NB = 1786.8200 1-4 EEL = 24343.8869 VDWAALS = 30119.5633 EELEC = -312297.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 132500.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195658.2690 EKtot = 49899.5473 EPtot = -245557.8164 BOND = 1433.8435 ANGLE = 3650.6968 DIHED = 5408.0718 1-4 NB = 1775.7549 1-4 EEL = 24260.9364 VDWAALS = 30011.4758 EELEC = -312098.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 132501.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195657.0385 EKtot = 49638.0729 EPtot = -245295.1115 BOND = 1388.0177 ANGLE = 3762.7004 DIHED = 5410.3979 1-4 NB = 1786.1137 1-4 EEL = 24300.4729 VDWAALS = 30051.8835 EELEC = -311994.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 132502.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195656.3569 EKtot = 50017.7226 EPtot = -245674.0795 BOND = 1351.5504 ANGLE = 3802.2637 DIHED = 5417.9210 1-4 NB = 1788.0489 1-4 EEL = 24376.4919 VDWAALS = 30246.3985 EELEC = -312656.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 132503.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195658.4019 EKtot = 50036.9348 EPtot = -245695.3367 BOND = 1358.0549 ANGLE = 3682.5583 DIHED = 5409.2404 1-4 NB = 1785.7297 1-4 EEL = 24337.7957 VDWAALS = 30205.1162 EELEC = -312473.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 132504.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195657.6631 EKtot = 50090.8180 EPtot = -245748.4811 BOND = 1456.7243 ANGLE = 3611.7063 DIHED = 5428.9154 1-4 NB = 1786.5128 1-4 EEL = 24339.6167 VDWAALS = 29982.8137 EELEC = -312354.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 132505.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195657.2155 EKtot = 50057.2937 EPtot = -245714.5093 BOND = 1399.3090 ANGLE = 3692.1250 DIHED = 5413.4890 1-4 NB = 1784.5986 1-4 EEL = 24354.9551 VDWAALS = 30290.7429 EELEC = -312649.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 132506.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195657.6770 EKtot = 49757.7147 EPtot = -245415.3918 BOND = 1354.7838 ANGLE = 3652.0561 DIHED = 5379.3271 1-4 NB = 1805.1455 1-4 EEL = 24383.1231 VDWAALS = 30038.9816 EELEC = -312028.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 132507.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195658.6347 EKtot = 49895.0482 EPtot = -245553.6829 BOND = 1410.3255 ANGLE = 3643.7245 DIHED = 5376.8951 1-4 NB = 1798.7281 1-4 EEL = 24315.4594 VDWAALS = 29863.3613 EELEC = -311962.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 132508.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195656.8943 EKtot = 49937.0990 EPtot = -245593.9933 BOND = 1384.3660 ANGLE = 3646.8567 DIHED = 5406.5551 1-4 NB = 1794.6966 1-4 EEL = 24287.6500 VDWAALS = 29832.6243 EELEC = -311946.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 132509.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195657.5226 EKtot = 49702.4111 EPtot = -245359.9336 BOND = 1440.8781 ANGLE = 3727.2822 DIHED = 5403.1919 1-4 NB = 1751.3294 1-4 EEL = 24271.5718 VDWAALS = 29697.8123 EELEC = -311651.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 132510.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195658.9026 EKtot = 49864.9142 EPtot = -245523.8168 BOND = 1413.1454 ANGLE = 3595.7666 DIHED = 5343.2270 1-4 NB = 1835.7113 1-4 EEL = 24374.3435 VDWAALS = 30181.2951 EELEC = -312267.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 132511.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -195657.1592 EKtot = 49582.8557 EPtot = -245240.0149 BOND = 1346.0438 ANGLE = 3721.9776 DIHED = 5427.1902 1-4 NB = 1796.5623 1-4 EEL = 24385.9592 VDWAALS = 30072.9356 EELEC = -311990.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 132512.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195657.2705 EKtot = 49969.6057 EPtot = -245626.8762 BOND = 1434.1091 ANGLE = 3672.9022 DIHED = 5433.4757 1-4 NB = 1794.3891 1-4 EEL = 24388.4794 VDWAALS = 30145.4316 EELEC = -312495.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 132513.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195658.4741 EKtot = 49751.4024 EPtot = -245409.8765 BOND = 1400.2590 ANGLE = 3757.9645 DIHED = 5355.3958 1-4 NB = 1776.5710 1-4 EEL = 24367.0901 VDWAALS = 29841.6709 EELEC = -311908.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 132514.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195657.6673 EKtot = 49856.9011 EPtot = -245514.5683 BOND = 1380.9854 ANGLE = 3724.0900 DIHED = 5362.5719 1-4 NB = 1802.5570 1-4 EEL = 24423.3038 VDWAALS = 30153.4919 EELEC = -312361.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 132515.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195657.9972 EKtot = 49657.2353 EPtot = -245315.2325 BOND = 1365.5380 ANGLE = 3762.9412 DIHED = 5413.3692 1-4 NB = 1774.4633 1-4 EEL = 24358.7888 VDWAALS = 29871.9400 EELEC = -311862.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 132516.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195658.7170 EKtot = 50093.8411 EPtot = -245752.5581 BOND = 1434.2985 ANGLE = 3691.9227 DIHED = 5424.7599 1-4 NB = 1783.8010 1-4 EEL = 24369.8098 VDWAALS = 29641.7280 EELEC = -312098.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 132517.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -195657.7452 EKtot = 49575.6974 EPtot = -245233.4427 BOND = 1412.5396 ANGLE = 3694.4873 DIHED = 5350.0127 1-4 NB = 1788.2903 1-4 EEL = 24441.1103 VDWAALS = 30126.8536 EELEC = -312046.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 132518.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195656.8933 EKtot = 49961.3056 EPtot = -245618.1989 BOND = 1400.6007 ANGLE = 3696.1154 DIHED = 5412.0510 1-4 NB = 1755.9085 1-4 EEL = 24374.8024 VDWAALS = 29399.1936 EELEC = -311656.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 132519.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195658.0293 EKtot = 49629.3323 EPtot = -245287.3615 BOND = 1370.5587 ANGLE = 3717.1546 DIHED = 5421.4995 1-4 NB = 1799.3514 1-4 EEL = 24397.7859 VDWAALS = 29479.3546 EELEC = -311473.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 132520.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195658.1268 EKtot = 49863.0840 EPtot = -245521.2108 BOND = 1379.1346 ANGLE = 3666.3729 DIHED = 5353.0453 1-4 NB = 1806.4315 1-4 EEL = 24384.0933 VDWAALS = 29784.9408 EELEC = -311895.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 132521.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195657.3230 EKtot = 49882.7914 EPtot = -245540.1143 BOND = 1409.1671 ANGLE = 3724.7312 DIHED = 5365.8482 1-4 NB = 1816.6316 1-4 EEL = 24346.5285 VDWAALS = 30172.7071 EELEC = -312375.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 132522.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195658.7754 EKtot = 49749.9767 EPtot = -245408.7521 BOND = 1392.5977 ANGLE = 3733.5609 DIHED = 5351.1123 1-4 NB = 1795.5205 1-4 EEL = 24350.5602 VDWAALS = 29648.7574 EELEC = -311680.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 132523.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195657.5322 EKtot = 49905.7818 EPtot = -245563.3140 BOND = 1368.6989 ANGLE = 3709.9754 DIHED = 5396.8408 1-4 NB = 1770.9111 1-4 EEL = 24317.6625 VDWAALS = 30055.2102 EELEC = -312182.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 132524.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195658.4670 EKtot = 49969.6263 EPtot = -245628.0933 BOND = 1375.3502 ANGLE = 3646.2288 DIHED = 5425.2110 1-4 NB = 1815.1578 1-4 EEL = 24413.6037 VDWAALS = 30132.9162 EELEC = -312436.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 132525.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195656.9810 EKtot = 49980.1278 EPtot = -245637.1088 BOND = 1361.5128 ANGLE = 3794.8603 DIHED = 5358.1056 1-4 NB = 1787.0820 1-4 EEL = 24399.5322 VDWAALS = 29790.5410 EELEC = -312128.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 132526.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195657.4551 EKtot = 49779.0712 EPtot = -245436.5263 BOND = 1360.7281 ANGLE = 3742.8655 DIHED = 5405.0975 1-4 NB = 1787.8722 1-4 EEL = 24374.7747 VDWAALS = 30074.9371 EELEC = -312182.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 132527.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195656.8625 EKtot = 49659.3495 EPtot = -245316.2120 BOND = 1433.8918 ANGLE = 3698.8942 DIHED = 5397.4219 1-4 NB = 1808.5657 1-4 EEL = 24395.5477 VDWAALS = 29652.8146 EELEC = -311703.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 132528.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195658.2708 EKtot = 50162.6393 EPtot = -245820.9102 BOND = 1423.8406 ANGLE = 3664.3340 DIHED = 5388.1085 1-4 NB = 1794.8554 1-4 EEL = 24376.9565 VDWAALS = 30404.9896 EELEC = -312873.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 132529.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195657.2387 EKtot = 49630.3300 EPtot = -245287.5688 BOND = 1421.9214 ANGLE = 3730.6658 DIHED = 5407.6282 1-4 NB = 1823.0015 1-4 EEL = 24433.6218 VDWAALS = 29950.4466 EELEC = -312054.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 132530.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195657.2885 EKtot = 50117.2620 EPtot = -245774.5506 BOND = 1456.0591 ANGLE = 3696.3167 DIHED = 5416.6465 1-4 NB = 1792.2644 1-4 EEL = 24341.5052 VDWAALS = 30008.6946 EELEC = -312486.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 132531.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195656.6287 EKtot = 49823.9093 EPtot = -245480.5380 BOND = 1421.6769 ANGLE = 3669.6560 DIHED = 5420.7062 1-4 NB = 1804.6820 1-4 EEL = 24316.2667 VDWAALS = 29808.5637 EELEC = -311922.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 132532.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195657.7248 EKtot = 49961.8110 EPtot = -245619.5358 BOND = 1386.2807 ANGLE = 3647.7777 DIHED = 5447.4592 1-4 NB = 1797.1632 1-4 EEL = 24395.5626 VDWAALS = 29779.7373 EELEC = -312073.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 132533.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195657.6236 EKtot = 49799.0163 EPtot = -245456.6399 BOND = 1405.4604 ANGLE = 3660.2520 DIHED = 5385.8868 1-4 NB = 1810.7420 1-4 EEL = 24384.3334 VDWAALS = 30346.4803 EELEC = -312449.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 132534.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195657.7895 EKtot = 49998.9230 EPtot = -245656.7124 BOND = 1401.1998 ANGLE = 3707.2595 DIHED = 5427.6205 1-4 NB = 1793.5664 1-4 EEL = 24356.3662 VDWAALS = 29810.3062 EELEC = -312153.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 132535.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195658.6600 EKtot = 50051.7819 EPtot = -245710.4419 BOND = 1434.8939 ANGLE = 3667.8960 DIHED = 5434.1473 1-4 NB = 1811.6848 1-4 EEL = 24382.9166 VDWAALS = 29743.4215 EELEC = -312185.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 132536.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195657.1596 EKtot = 50134.7906 EPtot = -245791.9503 BOND = 1424.5332 ANGLE = 3777.2895 DIHED = 5366.4044 1-4 NB = 1782.6428 1-4 EEL = 24365.7999 VDWAALS = 29523.2735 EELEC = -312031.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 132537.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195658.3684 EKtot = 49773.7461 EPtot = -245432.1145 BOND = 1411.1657 ANGLE = 3664.5965 DIHED = 5392.4916 1-4 NB = 1809.9305 1-4 EEL = 24324.1880 VDWAALS = 29675.9048 EELEC = -311710.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 132538.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195656.6649 EKtot = 49900.6686 EPtot = -245557.3335 BOND = 1406.6070 ANGLE = 3697.3844 DIHED = 5435.3799 1-4 NB = 1777.9602 1-4 EEL = 24355.9848 VDWAALS = 29942.1586 EELEC = -312172.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 132539.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195657.0710 EKtot = 49960.8818 EPtot = -245617.9528 BOND = 1457.1902 ANGLE = 3602.0360 DIHED = 5424.0738 1-4 NB = 1791.5320 1-4 EEL = 24383.0330 VDWAALS = 29496.3849 EELEC = -311772.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 132540.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195657.5768 EKtot = 50025.5435 EPtot = -245683.1203 BOND = 1348.6605 ANGLE = 3703.8916 DIHED = 5388.5451 1-4 NB = 1825.1041 1-4 EEL = 24433.6983 VDWAALS = 30159.2774 EELEC = -312542.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 132541.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195658.6098 EKtot = 49777.7100 EPtot = -245436.3199 BOND = 1318.2308 ANGLE = 3680.7188 DIHED = 5407.3804 1-4 NB = 1807.6247 1-4 EEL = 24391.9674 VDWAALS = 29842.8534 EELEC = -311885.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 132542.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195657.8216 EKtot = 49939.4366 EPtot = -245597.2582 BOND = 1414.5406 ANGLE = 3675.4138 DIHED = 5397.3846 1-4 NB = 1782.5314 1-4 EEL = 24379.8938 VDWAALS = 30263.0609 EELEC = -312510.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 132543.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195657.2592 EKtot = 50141.9938 EPtot = -245799.2529 BOND = 1455.3106 ANGLE = 3655.3859 DIHED = 5425.0237 1-4 NB = 1767.0531 1-4 EEL = 24377.3237 VDWAALS = 29845.5341 EELEC = -312324.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 132544.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195656.1959 EKtot = 50081.7950 EPtot = -245737.9909 BOND = 1342.4681 ANGLE = 3777.7680 DIHED = 5419.5049 1-4 NB = 1772.5007 1-4 EEL = 24297.7306 VDWAALS = 30055.2844 EELEC = -312403.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 132545.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195657.4023 EKtot = 49940.9562 EPtot = -245598.3585 BOND = 1394.4938 ANGLE = 3723.9881 DIHED = 5416.0821 1-4 NB = 1791.7652 1-4 EEL = 24361.5715 VDWAALS = 30092.9944 EELEC = -312379.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 132546.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195658.1683 EKtot = 50068.3976 EPtot = -245726.5659 BOND = 1345.9712 ANGLE = 3759.6732 DIHED = 5394.6371 1-4 NB = 1775.0276 1-4 EEL = 24347.1499 VDWAALS = 29503.6481 EELEC = -311852.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 132547.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195655.8130 EKtot = 49956.5617 EPtot = -245612.3747 BOND = 1402.4783 ANGLE = 3622.0092 DIHED = 5444.9121 1-4 NB = 1791.3461 1-4 EEL = 24368.3316 VDWAALS = 30114.1646 EELEC = -312355.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 132548.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195658.5633 EKtot = 50048.2507 EPtot = -245706.8140 BOND = 1402.8612 ANGLE = 3702.8630 DIHED = 5382.8914 1-4 NB = 1795.2356 1-4 EEL = 24388.8300 VDWAALS = 30158.3373 EELEC = -312537.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 132549.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195655.9139 EKtot = 49821.9664 EPtot = -245477.8803 BOND = 1386.4089 ANGLE = 3776.6624 DIHED = 5413.0944 1-4 NB = 1807.2730 1-4 EEL = 24403.8976 VDWAALS = 29984.4653 EELEC = -312249.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 132550.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195657.7637 EKtot = 49869.5306 EPtot = -245527.2943 BOND = 1374.5284 ANGLE = 3687.3883 DIHED = 5344.8194 1-4 NB = 1793.3844 1-4 EEL = 24364.8761 VDWAALS = 29754.8784 EELEC = -311847.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 132551.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195657.8175 EKtot = 49821.6717 EPtot = -245479.4892 BOND = 1344.4132 ANGLE = 3727.0316 DIHED = 5408.2464 1-4 NB = 1769.5526 1-4 EEL = 24406.8486 VDWAALS = 30191.4814 EELEC = -312327.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 132552.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195656.8238 EKtot = 49929.3772 EPtot = -245586.2011 BOND = 1379.2687 ANGLE = 3726.1372 DIHED = 5398.1846 1-4 NB = 1786.6995 1-4 EEL = 24410.0504 VDWAALS = 30203.1100 EELEC = -312489.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 132553.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195658.4057 EKtot = 49962.1316 EPtot = -245620.5373 BOND = 1393.2711 ANGLE = 3678.5217 DIHED = 5397.5637 1-4 NB = 1843.8010 1-4 EEL = 24396.9391 VDWAALS = 29893.3818 EELEC = -312224.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 132554.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195657.7727 EKtot = 49673.9617 EPtot = -245331.7344 BOND = 1372.7741 ANGLE = 3705.3515 DIHED = 5442.4504 1-4 NB = 1815.3963 1-4 EEL = 24390.0637 VDWAALS = 30334.2626 EELEC = -312392.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 132555.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195657.0086 EKtot = 50164.0665 EPtot = -245821.0751 BOND = 1348.8750 ANGLE = 3647.7675 DIHED = 5394.5207 1-4 NB = 1785.1754 1-4 EEL = 24353.0427 VDWAALS = 30207.6165 EELEC = -312558.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 132556.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195656.7671 EKtot = 49697.7361 EPtot = -245354.5032 BOND = 1407.3162 ANGLE = 3696.2230 DIHED = 5412.5409 1-4 NB = 1831.5647 1-4 EEL = 24477.8866 VDWAALS = 29816.0335 EELEC = -311996.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 132557.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195656.5055 EKtot = 49845.4725 EPtot = -245501.9780 BOND = 1402.9032 ANGLE = 3736.8324 DIHED = 5414.0336 1-4 NB = 1803.7126 1-4 EEL = 24347.8905 VDWAALS = 29751.6014 EELEC = -311958.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 132558.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195657.7810 EKtot = 50011.5871 EPtot = -245669.3681 BOND = 1415.1789 ANGLE = 3702.1573 DIHED = 5350.8847 1-4 NB = 1797.2568 1-4 EEL = 24332.8436 VDWAALS = 30167.3981 EELEC = -312435.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 132559.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195657.5138 EKtot = 49950.5832 EPtot = -245608.0971 BOND = 1364.9587 ANGLE = 3659.7053 DIHED = 5410.4443 1-4 NB = 1800.1139 1-4 EEL = 24393.8873 VDWAALS = 30055.6670 EELEC = -312292.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 132560.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195658.8049 EKtot = 49881.0577 EPtot = -245539.8626 BOND = 1392.6360 ANGLE = 3672.3803 DIHED = 5405.2024 1-4 NB = 1820.5729 1-4 EEL = 24440.8423 VDWAALS = 29925.5303 EELEC = -312197.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 132561.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195657.9287 EKtot = 49989.7172 EPtot = -245647.6459 BOND = 1424.8583 ANGLE = 3624.2956 DIHED = 5393.1765 1-4 NB = 1737.4281 1-4 EEL = 24336.0671 VDWAALS = 30058.8087 EELEC = -312222.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 132562.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195657.0604 EKtot = 49775.1333 EPtot = -245432.1938 BOND = 1388.6047 ANGLE = 3724.9913 DIHED = 5363.2675 1-4 NB = 1799.7613 1-4 EEL = 24303.0878 VDWAALS = 30405.2607 EELEC = -312417.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 132563.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195657.8782 EKtot = 50015.2092 EPtot = -245673.0874 BOND = 1350.2824 ANGLE = 3674.1663 DIHED = 5413.4621 1-4 NB = 1797.5049 1-4 EEL = 24327.2197 VDWAALS = 29890.6084 EELEC = -312126.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 132564.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195657.7480 EKtot = 49918.1544 EPtot = -245575.9024 BOND = 1356.4701 ANGLE = 3618.4196 DIHED = 5376.3433 1-4 NB = 1811.7217 1-4 EEL = 24351.1509 VDWAALS = 29925.8398 EELEC = -312015.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 132565.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195658.8659 EKtot = 50061.8903 EPtot = -245720.7562 BOND = 1325.2373 ANGLE = 3719.5832 DIHED = 5380.2641 1-4 NB = 1812.8590 1-4 EEL = 24369.6606 VDWAALS = 29896.8254 EELEC = -312225.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 132566.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195657.2719 EKtot = 49798.3827 EPtot = -245455.6546 BOND = 1379.3709 ANGLE = 3659.7906 DIHED = 5425.0111 1-4 NB = 1784.7048 1-4 EEL = 24327.1634 VDWAALS = 30216.3297 EELEC = -312248.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 132567.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195657.5260 EKtot = 49958.2535 EPtot = -245615.7795 BOND = 1381.1525 ANGLE = 3654.7057 DIHED = 5383.3795 1-4 NB = 1799.2558 1-4 EEL = 24365.1292 VDWAALS = 29974.6289 EELEC = -312174.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 132568.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195656.9351 EKtot = 49711.7175 EPtot = -245368.6526 BOND = 1370.6292 ANGLE = 3657.1715 DIHED = 5398.7415 1-4 NB = 1792.9688 1-4 EEL = 24386.3433 VDWAALS = 30092.2170 EELEC = -312066.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 132569.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195656.2338 EKtot = 49661.3904 EPtot = -245317.6241 BOND = 1335.6731 ANGLE = 3646.9394 DIHED = 5399.0722 1-4 NB = 1790.9470 1-4 EEL = 24388.2273 VDWAALS = 29718.6206 EELEC = -311597.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 132570.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195656.5892 EKtot = 49864.2275 EPtot = -245520.8167 BOND = 1355.8242 ANGLE = 3655.6694 DIHED = 5384.8822 1-4 NB = 1792.8300 1-4 EEL = 24414.1596 VDWAALS = 29752.5936 EELEC = -311876.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 132571.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195657.7835 EKtot = 50083.0925 EPtot = -245740.8760 BOND = 1405.1805 ANGLE = 3631.0072 DIHED = 5406.8596 1-4 NB = 1780.2599 1-4 EEL = 24401.8498 VDWAALS = 29989.9519 EELEC = -312355.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 132572.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195658.4658 EKtot = 50043.7122 EPtot = -245702.1780 BOND = 1344.5287 ANGLE = 3634.7746 DIHED = 5404.5492 1-4 NB = 1820.5522 1-4 EEL = 24390.2056 VDWAALS = 29925.8738 EELEC = -312222.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 132573.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195658.3947 EKtot = 49890.9756 EPtot = -245549.3703 BOND = 1387.7032 ANGLE = 3652.2764 DIHED = 5412.6616 1-4 NB = 1788.0027 1-4 EEL = 24470.4244 VDWAALS = 29747.5273 EELEC = -312007.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 132574.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195655.9773 EKtot = 49871.5456 EPtot = -245527.5229 BOND = 1355.5845 ANGLE = 3721.4204 DIHED = 5420.0253 1-4 NB = 1761.8004 1-4 EEL = 24341.3460 VDWAALS = 29922.4237 EELEC = -312050.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 132575.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195657.8446 EKtot = 49913.8732 EPtot = -245571.7178 BOND = 1354.8850 ANGLE = 3595.2232 DIHED = 5382.0815 1-4 NB = 1842.3996 1-4 EEL = 24423.5268 VDWAALS = 29861.4936 EELEC = -312031.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 132576.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195657.4236 EKtot = 49726.9882 EPtot = -245384.4118 BOND = 1403.3726 ANGLE = 3674.3960 DIHED = 5378.9349 1-4 NB = 1773.7984 1-4 EEL = 24270.7508 VDWAALS = 29829.2184 EELEC = -311714.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 132577.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195655.9262 EKtot = 49733.6776 EPtot = -245389.6038 BOND = 1387.2337 ANGLE = 3721.4223 DIHED = 5377.4118 1-4 NB = 1788.5983 1-4 EEL = 24354.4341 VDWAALS = 29727.9909 EELEC = -311746.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 132578.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195655.8346 EKtot = 49830.4737 EPtot = -245486.3083 BOND = 1442.0924 ANGLE = 3678.5551 DIHED = 5427.4471 1-4 NB = 1765.4949 1-4 EEL = 24351.1531 VDWAALS = 29895.7741 EELEC = -312046.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 132579.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195657.3713 EKtot = 49900.3280 EPtot = -245557.6993 BOND = 1399.1392 ANGLE = 3688.7902 DIHED = 5403.3190 1-4 NB = 1817.0491 1-4 EEL = 24472.2910 VDWAALS = 29664.1586 EELEC = -312002.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 132580.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -195656.6350 EKtot = 49554.7853 EPtot = -245211.4203 BOND = 1387.0754 ANGLE = 3680.3446 DIHED = 5406.4260 1-4 NB = 1810.8292 1-4 EEL = 24396.1011 VDWAALS = 29800.3398 EELEC = -311692.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 132581.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195656.4493 EKtot = 49649.3599 EPtot = -245305.8092 BOND = 1408.4864 ANGLE = 3734.2332 DIHED = 5400.1366 1-4 NB = 1759.8166 1-4 EEL = 24349.2893 VDWAALS = 29975.4330 EELEC = -311933.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 132582.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195657.8532 EKtot = 50211.6390 EPtot = -245869.4921 BOND = 1409.4560 ANGLE = 3698.3175 DIHED = 5393.3473 1-4 NB = 1772.6953 1-4 EEL = 24341.0920 VDWAALS = 30111.5790 EELEC = -312595.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 132583.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195658.6129 EKtot = 49784.5782 EPtot = -245443.1911 BOND = 1378.1244 ANGLE = 3732.9560 DIHED = 5361.8463 1-4 NB = 1775.0298 1-4 EEL = 24407.5576 VDWAALS = 29704.4141 EELEC = -311803.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 132584.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195656.8766 EKtot = 50027.5782 EPtot = -245684.4548 BOND = 1377.9287 ANGLE = 3720.3321 DIHED = 5378.2245 1-4 NB = 1789.7444 1-4 EEL = 24423.0841 VDWAALS = 29736.4810 EELEC = -312110.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 132585.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195657.9746 EKtot = 49787.7500 EPtot = -245445.7246 BOND = 1395.6696 ANGLE = 3679.5175 DIHED = 5459.4044 1-4 NB = 1794.2780 1-4 EEL = 24419.9635 VDWAALS = 29837.5656 EELEC = -312032.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 132586.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195657.2121 EKtot = 49766.1350 EPtot = -245423.3471 BOND = 1387.7948 ANGLE = 3707.9947 DIHED = 5390.6004 1-4 NB = 1821.6911 1-4 EEL = 24438.0345 VDWAALS = 30005.4805 EELEC = -312174.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 132587.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195657.0104 EKtot = 49719.6878 EPtot = -245376.6982 BOND = 1410.0457 ANGLE = 3710.5955 DIHED = 5413.6409 1-4 NB = 1773.8826 1-4 EEL = 24301.8105 VDWAALS = 29856.0880 EELEC = -311842.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 132588.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195655.1088 EKtot = 49658.8275 EPtot = -245313.9363 BOND = 1432.8807 ANGLE = 3746.2293 DIHED = 5406.6302 1-4 NB = 1835.7539 1-4 EEL = 24383.0179 VDWAALS = 29536.4059 EELEC = -311654.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 132589.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195657.6771 EKtot = 49945.9863 EPtot = -245603.6634 BOND = 1420.5742 ANGLE = 3769.2422 DIHED = 5416.2528 1-4 NB = 1767.1037 1-4 EEL = 24298.5262 VDWAALS = 29847.9433 EELEC = -312123.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 132590.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195658.5215 EKtot = 49836.3896 EPtot = -245494.9112 BOND = 1395.6707 ANGLE = 3705.8170 DIHED = 5430.2460 1-4 NB = 1797.7139 1-4 EEL = 24304.1947 VDWAALS = 30053.6678 EELEC = -312182.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 132591.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195658.1477 EKtot = 49936.1851 EPtot = -245594.3328 BOND = 1423.2954 ANGLE = 3699.1894 DIHED = 5399.5151 1-4 NB = 1793.5049 1-4 EEL = 24306.6640 VDWAALS = 30136.3166 EELEC = -312352.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 132592.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195657.2813 EKtot = 49890.3910 EPtot = -245547.6724 BOND = 1352.6040 ANGLE = 3726.2432 DIHED = 5449.1902 1-4 NB = 1774.0815 1-4 EEL = 24274.1613 VDWAALS = 29863.5704 EELEC = -311987.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 132593.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195656.5656 EKtot = 49679.6399 EPtot = -245336.2055 BOND = 1363.8766 ANGLE = 3701.6026 DIHED = 5440.5404 1-4 NB = 1819.9089 1-4 EEL = 24377.0781 VDWAALS = 29719.2160 EELEC = -311758.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 132594.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195657.1675 EKtot = 49919.2561 EPtot = -245576.4237 BOND = 1317.3657 ANGLE = 3720.7998 DIHED = 5431.6793 1-4 NB = 1810.2028 1-4 EEL = 24376.9853 VDWAALS = 29728.4632 EELEC = -311961.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 132595.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195656.8045 EKtot = 49796.3354 EPtot = -245453.1398 BOND = 1439.4815 ANGLE = 3614.9807 DIHED = 5413.0132 1-4 NB = 1808.6920 1-4 EEL = 24404.6783 VDWAALS = 30289.0408 EELEC = -312423.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 132596.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195657.5683 EKtot = 49832.5918 EPtot = -245490.1601 BOND = 1399.7791 ANGLE = 3742.3488 DIHED = 5408.6320 1-4 NB = 1810.6267 1-4 EEL = 24344.1955 VDWAALS = 29939.8348 EELEC = -312135.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 132597.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195657.8220 EKtot = 49933.3017 EPtot = -245591.1236 BOND = 1345.1819 ANGLE = 3750.0747 DIHED = 5410.7291 1-4 NB = 1806.0365 1-4 EEL = 24414.1510 VDWAALS = 30133.4465 EELEC = -312450.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 132598.000 TEMP(K) = 304.97 PRESS = 0.0 Etot = -195657.2648 EKtot = 50287.7198 EPtot = -245944.9846 BOND = 1388.5600 ANGLE = 3701.1298 DIHED = 5387.5082 1-4 NB = 1805.7647 1-4 EEL = 24396.4462 VDWAALS = 30362.3185 EELEC = -312986.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 132599.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195657.5934 EKtot = 50105.5257 EPtot = -245763.1192 BOND = 1419.0358 ANGLE = 3718.0503 DIHED = 5418.6610 1-4 NB = 1782.7697 1-4 EEL = 24387.8805 VDWAALS = 30021.4277 EELEC = -312510.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 132600.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195658.3508 EKtot = 49666.6353 EPtot = -245324.9861 BOND = 1390.5537 ANGLE = 3773.2851 DIHED = 5417.1071 1-4 NB = 1825.5896 1-4 EEL = 24282.3671 VDWAALS = 30100.2622 EELEC = -312114.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 132601.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195658.1581 EKtot = 49755.7377 EPtot = -245413.8958 BOND = 1425.4886 ANGLE = 3763.4576 DIHED = 5434.3293 1-4 NB = 1793.5818 1-4 EEL = 24352.3245 VDWAALS = 29695.5119 EELEC = -311878.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 132602.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195657.3808 EKtot = 49710.7345 EPtot = -245368.1153 BOND = 1420.2182 ANGLE = 3742.0708 DIHED = 5426.0875 1-4 NB = 1792.6144 1-4 EEL = 24361.7205 VDWAALS = 29727.4635 EELEC = -311838.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 132603.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195657.9312 EKtot = 49877.7185 EPtot = -245535.6498 BOND = 1394.1135 ANGLE = 3725.4265 DIHED = 5367.0295 1-4 NB = 1791.6580 1-4 EEL = 24261.7849 VDWAALS = 30158.8974 EELEC = -312234.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 132604.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195658.1875 EKtot = 50104.9178 EPtot = -245763.1052 BOND = 1390.8036 ANGLE = 3728.6988 DIHED = 5359.2979 1-4 NB = 1842.1572 1-4 EEL = 24425.2679 VDWAALS = 29727.3495 EELEC = -312236.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 132605.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -195658.4275 EKtot = 50217.6405 EPtot = -245876.0679 BOND = 1393.4583 ANGLE = 3723.2284 DIHED = 5412.2252 1-4 NB = 1779.7159 1-4 EEL = 24260.1004 VDWAALS = 30092.3028 EELEC = -312537.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 132606.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195658.4635 EKtot = 50045.2515 EPtot = -245703.7150 BOND = 1397.0129 ANGLE = 3674.9120 DIHED = 5373.3058 1-4 NB = 1804.5898 1-4 EEL = 24404.2289 VDWAALS = 30056.9840 EELEC = -312414.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 132607.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195659.1095 EKtot = 49981.7225 EPtot = -245640.8320 BOND = 1381.0900 ANGLE = 3756.1661 DIHED = 5347.8458 1-4 NB = 1779.8024 1-4 EEL = 24365.2322 VDWAALS = 29978.5058 EELEC = -312249.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 132608.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195658.2925 EKtot = 50004.9538 EPtot = -245663.2463 BOND = 1373.4943 ANGLE = 3696.8065 DIHED = 5428.3263 1-4 NB = 1785.2340 1-4 EEL = 24394.0684 VDWAALS = 29841.4293 EELEC = -312182.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 132609.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195657.9058 EKtot = 49985.5562 EPtot = -245643.4620 BOND = 1433.6052 ANGLE = 3674.2185 DIHED = 5381.0113 1-4 NB = 1808.1692 1-4 EEL = 24420.7849 VDWAALS = 29705.6347 EELEC = -312066.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 132610.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195658.8278 EKtot = 50106.2626 EPtot = -245765.0904 BOND = 1422.6106 ANGLE = 3621.6992 DIHED = 5395.2544 1-4 NB = 1818.0337 1-4 EEL = 24423.1746 VDWAALS = 30014.1798 EELEC = -312460.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 132611.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195657.3156 EKtot = 49700.1284 EPtot = -245357.4440 BOND = 1415.8538 ANGLE = 3767.7409 DIHED = 5388.3056 1-4 NB = 1785.4295 1-4 EEL = 24351.3463 VDWAALS = 29725.7819 EELEC = -311791.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 132612.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195656.4976 EKtot = 49814.9744 EPtot = -245471.4720 BOND = 1407.5148 ANGLE = 3751.6234 DIHED = 5436.1059 1-4 NB = 1786.5882 1-4 EEL = 24336.3953 VDWAALS = 29928.0138 EELEC = -312117.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 132613.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195657.5623 EKtot = 49742.8954 EPtot = -245400.4577 BOND = 1429.5867 ANGLE = 3684.7079 DIHED = 5399.4735 1-4 NB = 1767.0119 1-4 EEL = 24318.5490 VDWAALS = 30006.6962 EELEC = -312006.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 132614.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195657.3038 EKtot = 49837.3285 EPtot = -245494.6323 BOND = 1428.2977 ANGLE = 3721.8999 DIHED = 5401.9985 1-4 NB = 1797.7342 1-4 EEL = 24398.1903 VDWAALS = 29608.6274 EELEC = -311851.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 132615.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195657.8125 EKtot = 49814.9597 EPtot = -245472.7722 BOND = 1324.4682 ANGLE = 3736.8097 DIHED = 5430.8286 1-4 NB = 1790.0962 1-4 EEL = 24365.1162 VDWAALS = 30220.3540 EELEC = -312340.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 132616.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195658.0348 EKtot = 49989.4676 EPtot = -245647.5023 BOND = 1390.6346 ANGLE = 3685.3317 DIHED = 5387.0428 1-4 NB = 1812.8434 1-4 EEL = 24325.3713 VDWAALS = 29790.3855 EELEC = -312039.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 132617.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195656.6228 EKtot = 49769.2716 EPtot = -245425.8944 BOND = 1374.0593 ANGLE = 3762.6398 DIHED = 5429.3512 1-4 NB = 1783.2633 1-4 EEL = 24354.2574 VDWAALS = 29743.2760 EELEC = -311872.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 132618.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195657.9540 EKtot = 50125.8746 EPtot = -245783.8285 BOND = 1423.1038 ANGLE = 3685.1767 DIHED = 5409.1661 1-4 NB = 1773.3913 1-4 EEL = 24351.9967 VDWAALS = 29852.2585 EELEC = -312278.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 132619.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195657.6860 EKtot = 49654.2412 EPtot = -245311.9272 BOND = 1396.4270 ANGLE = 3669.3598 DIHED = 5392.9715 1-4 NB = 1815.4978 1-4 EEL = 24373.9009 VDWAALS = 30011.5476 EELEC = -311971.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 132620.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195657.4748 EKtot = 49741.5588 EPtot = -245399.0336 BOND = 1392.8286 ANGLE = 3695.3393 DIHED = 5403.5950 1-4 NB = 1801.6390 1-4 EEL = 24424.9064 VDWAALS = 29460.9359 EELEC = -311578.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 132621.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195658.3530 EKtot = 50035.7224 EPtot = -245694.0754 BOND = 1472.5872 ANGLE = 3640.2989 DIHED = 5397.4476 1-4 NB = 1805.7447 1-4 EEL = 24379.1341 VDWAALS = 30038.8261 EELEC = -312428.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 132622.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195658.7204 EKtot = 49667.9797 EPtot = -245326.7001 BOND = 1384.5059 ANGLE = 3692.4895 DIHED = 5415.1820 1-4 NB = 1797.4416 1-4 EEL = 24408.7974 VDWAALS = 30351.2240 EELEC = -312376.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 132623.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195656.6996 EKtot = 49721.5587 EPtot = -245378.2584 BOND = 1398.6221 ANGLE = 3747.0481 DIHED = 5368.1831 1-4 NB = 1817.5416 1-4 EEL = 24375.5879 VDWAALS = 29602.1872 EELEC = -311687.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 132624.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195657.0115 EKtot = 49865.1525 EPtot = -245522.1639 BOND = 1355.1116 ANGLE = 3678.0699 DIHED = 5383.0911 1-4 NB = 1775.6578 1-4 EEL = 24341.3124 VDWAALS = 29838.3611 EELEC = -311893.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 132625.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195657.9090 EKtot = 49863.6723 EPtot = -245521.5813 BOND = 1359.9638 ANGLE = 3693.6682 DIHED = 5422.2800 1-4 NB = 1788.8692 1-4 EEL = 24452.4310 VDWAALS = 29518.6109 EELEC = -311757.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 132626.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195657.3414 EKtot = 50070.4630 EPtot = -245727.8044 BOND = 1446.8428 ANGLE = 3702.9670 DIHED = 5392.7813 1-4 NB = 1808.5828 1-4 EEL = 24406.1464 VDWAALS = 29866.6011 EELEC = -312351.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 132627.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195658.5665 EKtot = 49975.9690 EPtot = -245634.5355 BOND = 1379.3919 ANGLE = 3664.0445 DIHED = 5387.0206 1-4 NB = 1801.5232 1-4 EEL = 24361.6473 VDWAALS = 29751.2379 EELEC = -311979.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 132628.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195657.0243 EKtot = 50213.3492 EPtot = -245870.3735 BOND = 1350.7142 ANGLE = 3730.9304 DIHED = 5364.0260 1-4 NB = 1823.4915 1-4 EEL = 24417.4181 VDWAALS = 29824.7728 EELEC = -312381.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 132629.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195656.8600 EKtot = 49925.0159 EPtot = -245581.8759 BOND = 1326.9038 ANGLE = 3697.2583 DIHED = 5394.5249 1-4 NB = 1817.9538 1-4 EEL = 24421.8355 VDWAALS = 30022.0750 EELEC = -312262.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 132630.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195658.4478 EKtot = 50157.9435 EPtot = -245816.3913 BOND = 1386.6833 ANGLE = 3630.8676 DIHED = 5382.8630 1-4 NB = 1807.9154 1-4 EEL = 24416.8403 VDWAALS = 30059.1091 EELEC = -312500.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 132631.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195658.5005 EKtot = 50017.5700 EPtot = -245676.0705 BOND = 1381.7763 ANGLE = 3731.7737 DIHED = 5463.8030 1-4 NB = 1774.5904 1-4 EEL = 24393.3633 VDWAALS = 29615.1743 EELEC = -312036.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 132632.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195657.7540 EKtot = 49980.8817 EPtot = -245638.6358 BOND = 1448.6452 ANGLE = 3725.6913 DIHED = 5400.7502 1-4 NB = 1789.1525 1-4 EEL = 24327.8852 VDWAALS = 29290.3418 EELEC = -311621.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 132633.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195656.3579 EKtot = 49770.1215 EPtot = -245426.4794 BOND = 1358.2784 ANGLE = 3705.2216 DIHED = 5441.8820 1-4 NB = 1837.0667 1-4 EEL = 24459.5655 VDWAALS = 29889.8049 EELEC = -312118.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 132634.000 TEMP(K) = 305.25 PRESS = 0.0 Etot = -195658.4792 EKtot = 50334.4691 EPtot = -245992.9482 BOND = 1413.8566 ANGLE = 3694.2191 DIHED = 5407.5614 1-4 NB = 1781.4057 1-4 EEL = 24260.3703 VDWAALS = 30015.7277 EELEC = -312566.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 132635.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195658.9326 EKtot = 49724.5243 EPtot = -245383.4569 BOND = 1379.6163 ANGLE = 3737.9811 DIHED = 5408.4423 1-4 NB = 1799.4014 1-4 EEL = 24347.4031 VDWAALS = 29694.1314 EELEC = -311750.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 132636.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195658.1191 EKtot = 49735.4283 EPtot = -245393.5474 BOND = 1403.7898 ANGLE = 3740.3170 DIHED = 5400.4975 1-4 NB = 1752.5645 1-4 EEL = 24449.2917 VDWAALS = 29138.5626 EELEC = -311278.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 132637.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195657.5249 EKtot = 49927.3819 EPtot = -245584.9069 BOND = 1398.9467 ANGLE = 3739.3935 DIHED = 5410.7006 1-4 NB = 1757.1111 1-4 EEL = 24341.9454 VDWAALS = 29670.8959 EELEC = -311903.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 132638.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195658.1801 EKtot = 49827.3656 EPtot = -245485.5457 BOND = 1389.0752 ANGLE = 3782.9928 DIHED = 5412.5772 1-4 NB = 1792.9411 1-4 EEL = 24289.7778 VDWAALS = 29582.7914 EELEC = -311735.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 132639.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195657.3304 EKtot = 49739.0269 EPtot = -245396.3573 BOND = 1416.2384 ANGLE = 3725.2511 DIHED = 5435.8800 1-4 NB = 1813.0889 1-4 EEL = 24362.2173 VDWAALS = 29726.5944 EELEC = -311875.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 132640.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195657.7508 EKtot = 49733.4439 EPtot = -245391.1947 BOND = 1409.7614 ANGLE = 3683.2185 DIHED = 5391.8000 1-4 NB = 1803.0661 1-4 EEL = 24359.2312 VDWAALS = 29978.5506 EELEC = -312016.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 132641.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195656.2054 EKtot = 49758.8111 EPtot = -245415.0166 BOND = 1406.6976 ANGLE = 3758.0303 DIHED = 5387.1833 1-4 NB = 1779.8587 1-4 EEL = 24377.5651 VDWAALS = 30068.9118 EELEC = -312193.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 132642.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195656.8644 EKtot = 49747.6698 EPtot = -245404.5342 BOND = 1458.4805 ANGLE = 3722.4914 DIHED = 5390.6295 1-4 NB = 1806.3653 1-4 EEL = 24390.0728 VDWAALS = 30148.9798 EELEC = -312321.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 132643.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195658.2139 EKtot = 49871.9332 EPtot = -245530.1472 BOND = 1433.2572 ANGLE = 3795.5523 DIHED = 5362.6661 1-4 NB = 1788.8216 1-4 EEL = 24371.5136 VDWAALS = 30023.9254 EELEC = -312305.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 132644.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -195655.7455 EKtot = 49606.8126 EPtot = -245262.5580 BOND = 1387.5019 ANGLE = 3710.5412 DIHED = 5438.0346 1-4 NB = 1808.1922 1-4 EEL = 24400.5603 VDWAALS = 30122.9274 EELEC = -312130.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 132645.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195657.6143 EKtot = 49847.3493 EPtot = -245504.9636 BOND = 1432.9249 ANGLE = 3711.3032 DIHED = 5428.3725 1-4 NB = 1805.4192 1-4 EEL = 24379.4635 VDWAALS = 29845.7515 EELEC = -312108.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 132646.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195658.5203 EKtot = 49775.4294 EPtot = -245433.9497 BOND = 1369.8952 ANGLE = 3769.0029 DIHED = 5421.3627 1-4 NB = 1784.5743 1-4 EEL = 24342.9981 VDWAALS = 30018.9440 EELEC = -312140.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 132647.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195656.6392 EKtot = 49708.4325 EPtot = -245365.0717 BOND = 1445.2571 ANGLE = 3714.5051 DIHED = 5400.5507 1-4 NB = 1785.7879 1-4 EEL = 24394.7407 VDWAALS = 29906.1019 EELEC = -312012.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 132648.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195656.9556 EKtot = 49871.1348 EPtot = -245528.0904 BOND = 1365.2247 ANGLE = 3769.2941 DIHED = 5411.1884 1-4 NB = 1787.0993 1-4 EEL = 24349.4728 VDWAALS = 30155.6199 EELEC = -312365.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 132649.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195657.6999 EKtot = 49926.7532 EPtot = -245584.4531 BOND = 1403.5766 ANGLE = 3724.8184 DIHED = 5427.8276 1-4 NB = 1746.1626 1-4 EEL = 24355.6241 VDWAALS = 30284.2820 EELEC = -312526.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 132650.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195657.7585 EKtot = 49783.4428 EPtot = -245441.2014 BOND = 1400.9347 ANGLE = 3655.2958 DIHED = 5410.4066 1-4 NB = 1809.5088 1-4 EEL = 24304.8686 VDWAALS = 29903.4714 EELEC = -311925.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 132651.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195659.7689 EKtot = 49992.4896 EPtot = -245652.2585 BOND = 1413.9410 ANGLE = 3682.9716 DIHED = 5375.0303 1-4 NB = 1801.2540 1-4 EEL = 24407.2843 VDWAALS = 29606.6260 EELEC = -311939.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 132652.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195656.3652 EKtot = 49839.9677 EPtot = -245496.3330 BOND = 1407.1783 ANGLE = 3722.7736 DIHED = 5392.1860 1-4 NB = 1772.8672 1-4 EEL = 24370.0514 VDWAALS = 30059.2465 EELEC = -312220.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 132653.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195657.8316 EKtot = 49838.5350 EPtot = -245496.3666 BOND = 1410.4806 ANGLE = 3697.5662 DIHED = 5373.5268 1-4 NB = 1798.6414 1-4 EEL = 24386.8180 VDWAALS = 29864.0923 EELEC = -312027.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 132654.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195657.0412 EKtot = 49745.2480 EPtot = -245402.2893 BOND = 1379.8466 ANGLE = 3761.5457 DIHED = 5377.5708 1-4 NB = 1794.4201 1-4 EEL = 24366.1502 VDWAALS = 30166.9772 EELEC = -312248.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 132655.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195658.9739 EKtot = 49864.6915 EPtot = -245523.6654 BOND = 1430.3964 ANGLE = 3696.9240 DIHED = 5405.5613 1-4 NB = 1784.4657 1-4 EEL = 24395.9931 VDWAALS = 29996.9301 EELEC = -312233.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 132656.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195657.6957 EKtot = 49673.7838 EPtot = -245331.4795 BOND = 1419.8284 ANGLE = 3725.1255 DIHED = 5374.6762 1-4 NB = 1801.5961 1-4 EEL = 24455.0425 VDWAALS = 29501.4370 EELEC = -311609.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 132657.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195658.1340 EKtot = 49900.8608 EPtot = -245558.9948 BOND = 1432.5404 ANGLE = 3606.9572 DIHED = 5440.0882 1-4 NB = 1793.6577 1-4 EEL = 24391.1588 VDWAALS = 29885.9943 EELEC = -312109.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 132658.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195657.5883 EKtot = 49855.5414 EPtot = -245513.1297 BOND = 1423.2935 ANGLE = 3669.5806 DIHED = 5376.1320 1-4 NB = 1808.7204 1-4 EEL = 24397.2252 VDWAALS = 29909.5527 EELEC = -312097.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 132659.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195657.3963 EKtot = 49904.0295 EPtot = -245561.4258 BOND = 1415.1455 ANGLE = 3780.9216 DIHED = 5361.9925 1-4 NB = 1781.2192 1-4 EEL = 24305.4241 VDWAALS = 29911.4036 EELEC = -312117.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 132660.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195657.4112 EKtot = 49880.6949 EPtot = -245538.1062 BOND = 1364.5580 ANGLE = 3756.0926 DIHED = 5474.1768 1-4 NB = 1798.0200 1-4 EEL = 24415.2253 VDWAALS = 29787.4421 EELEC = -312133.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 132661.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195657.9218 EKtot = 49712.7152 EPtot = -245370.6370 BOND = 1388.5874 ANGLE = 3743.4753 DIHED = 5372.3229 1-4 NB = 1826.6241 1-4 EEL = 24394.0463 VDWAALS = 29429.7336 EELEC = -311525.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 132662.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195659.5363 EKtot = 49817.4088 EPtot = -245476.9451 BOND = 1384.1988 ANGLE = 3635.9299 DIHED = 5392.8402 1-4 NB = 1782.9333 1-4 EEL = 24398.1804 VDWAALS = 30066.6940 EELEC = -312137.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 132663.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195657.4432 EKtot = 49893.2343 EPtot = -245550.6775 BOND = 1362.1690 ANGLE = 3756.3577 DIHED = 5335.5198 1-4 NB = 1807.6315 1-4 EEL = 24347.1815 VDWAALS = 30299.6761 EELEC = -312459.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 132664.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195658.0902 EKtot = 49881.8903 EPtot = -245539.9805 BOND = 1439.4141 ANGLE = 3691.2814 DIHED = 5411.1948 1-4 NB = 1744.2334 1-4 EEL = 24363.6014 VDWAALS = 30282.0752 EELEC = -312471.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 132665.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195657.4717 EKtot = 49728.9158 EPtot = -245386.3875 BOND = 1435.9556 ANGLE = 3708.7406 DIHED = 5385.3930 1-4 NB = 1785.3696 1-4 EEL = 24374.6774 VDWAALS = 29645.6631 EELEC = -311722.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 132666.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195658.3120 EKtot = 49709.9885 EPtot = -245368.3005 BOND = 1394.2808 ANGLE = 3641.3581 DIHED = 5383.7405 1-4 NB = 1809.6764 1-4 EEL = 24415.0029 VDWAALS = 30484.0783 EELEC = -312496.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 132667.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195656.7802 EKtot = 49914.9814 EPtot = -245571.7616 BOND = 1414.0240 ANGLE = 3731.1338 DIHED = 5387.3906 1-4 NB = 1775.6985 1-4 EEL = 24375.8453 VDWAALS = 30144.0158 EELEC = -312399.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 132668.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195657.2003 EKtot = 49900.0843 EPtot = -245557.2847 BOND = 1359.4676 ANGLE = 3656.2157 DIHED = 5389.0060 1-4 NB = 1799.8516 1-4 EEL = 24400.5465 VDWAALS = 29760.6034 EELEC = -311922.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 132669.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195658.6217 EKtot = 49650.1656 EPtot = -245308.7873 BOND = 1420.7086 ANGLE = 3657.6917 DIHED = 5451.5835 1-4 NB = 1785.9405 1-4 EEL = 24379.4848 VDWAALS = 29723.7213 EELEC = -311727.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 132670.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195656.9411 EKtot = 49803.4458 EPtot = -245460.3869 BOND = 1392.8925 ANGLE = 3708.4340 DIHED = 5405.6903 1-4 NB = 1781.2928 1-4 EEL = 24362.1733 VDWAALS = 29677.1498 EELEC = -311788.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 132671.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195656.5696 EKtot = 49853.7427 EPtot = -245510.3124 BOND = 1329.5034 ANGLE = 3700.1518 DIHED = 5416.9334 1-4 NB = 1820.7696 1-4 EEL = 24334.9898 VDWAALS = 29665.0497 EELEC = -311777.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 132672.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195658.0598 EKtot = 49741.2266 EPtot = -245399.2864 BOND = 1391.6585 ANGLE = 3675.5769 DIHED = 5436.3779 1-4 NB = 1780.8112 1-4 EEL = 24396.0344 VDWAALS = 30043.6600 EELEC = -312123.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 132673.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195657.7909 EKtot = 49847.4787 EPtot = -245505.2696 BOND = 1357.3570 ANGLE = 3679.7808 DIHED = 5440.5329 1-4 NB = 1804.4947 1-4 EEL = 24439.4893 VDWAALS = 30244.2882 EELEC = -312471.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 132674.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195656.5763 EKtot = 49594.2846 EPtot = -245250.8610 BOND = 1416.4045 ANGLE = 3759.0676 DIHED = 5401.5911 1-4 NB = 1767.8742 1-4 EEL = 24366.5016 VDWAALS = 29948.2729 EELEC = -311910.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 132675.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195656.7207 EKtot = 50092.5285 EPtot = -245749.2492 BOND = 1376.6341 ANGLE = 3718.9670 DIHED = 5390.5868 1-4 NB = 1797.1735 1-4 EEL = 24386.1064 VDWAALS = 29673.0244 EELEC = -312091.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 132676.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195656.2922 EKtot = 49842.2473 EPtot = -245498.5395 BOND = 1368.1273 ANGLE = 3725.4177 DIHED = 5415.4566 1-4 NB = 1777.7165 1-4 EEL = 24410.6273 VDWAALS = 29648.1057 EELEC = -311843.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 132677.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195659.2696 EKtot = 50105.7682 EPtot = -245765.0379 BOND = 1378.6974 ANGLE = 3606.0426 DIHED = 5400.1417 1-4 NB = 1813.7250 1-4 EEL = 24403.4128 VDWAALS = 29959.0923 EELEC = -312326.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 132678.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195657.0625 EKtot = 49601.2634 EPtot = -245258.3260 BOND = 1432.7309 ANGLE = 3732.6720 DIHED = 5371.4979 1-4 NB = 1773.5848 1-4 EEL = 24355.8152 VDWAALS = 29446.5435 EELEC = -311371.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 132679.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195657.8155 EKtot = 49924.1348 EPtot = -245581.9504 BOND = 1395.7743 ANGLE = 3668.9560 DIHED = 5385.4032 1-4 NB = 1767.6862 1-4 EEL = 24358.5758 VDWAALS = 29866.6027 EELEC = -312024.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 132680.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195657.2406 EKtot = 49695.3396 EPtot = -245352.5802 BOND = 1379.6995 ANGLE = 3725.0051 DIHED = 5412.8787 1-4 NB = 1769.6830 1-4 EEL = 24332.4596 VDWAALS = 29436.2212 EELEC = -311408.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 132681.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195656.0454 EKtot = 49663.6833 EPtot = -245319.7287 BOND = 1436.7406 ANGLE = 3679.8503 DIHED = 5403.0523 1-4 NB = 1792.1870 1-4 EEL = 24433.0375 VDWAALS = 29604.3069 EELEC = -311668.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 132682.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195656.0524 EKtot = 49642.7657 EPtot = -245298.8181 BOND = 1434.8776 ANGLE = 3659.4969 DIHED = 5418.0575 1-4 NB = 1812.6934 1-4 EEL = 24384.2104 VDWAALS = 30392.5040 EELEC = -312400.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 132683.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195655.8097 EKtot = 49714.5856 EPtot = -245370.3953 BOND = 1394.7087 ANGLE = 3649.2230 DIHED = 5424.5757 1-4 NB = 1806.9718 1-4 EEL = 24363.9182 VDWAALS = 29831.8083 EELEC = -311841.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 132684.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195658.2674 EKtot = 49930.7147 EPtot = -245588.9821 BOND = 1353.0230 ANGLE = 3673.4664 DIHED = 5444.0602 1-4 NB = 1807.3936 1-4 EEL = 24369.7155 VDWAALS = 29917.6361 EELEC = -312154.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 132685.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195658.3021 EKtot = 50016.2724 EPtot = -245674.5746 BOND = 1406.8747 ANGLE = 3680.8908 DIHED = 5402.4496 1-4 NB = 1787.0770 1-4 EEL = 24443.0192 VDWAALS = 30060.7252 EELEC = -312455.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 132686.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195657.8611 EKtot = 49822.9249 EPtot = -245480.7860 BOND = 1373.8768 ANGLE = 3663.7702 DIHED = 5385.9006 1-4 NB = 1830.3127 1-4 EEL = 24377.8607 VDWAALS = 29638.4014 EELEC = -311750.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 132687.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195656.2205 EKtot = 49947.6147 EPtot = -245603.8352 BOND = 1355.3424 ANGLE = 3741.0888 DIHED = 5409.3538 1-4 NB = 1765.5957 1-4 EEL = 24323.7867 VDWAALS = 30130.1994 EELEC = -312329.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 132688.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195657.7421 EKtot = 50060.3714 EPtot = -245718.1135 BOND = 1408.4932 ANGLE = 3632.1648 DIHED = 5423.2597 1-4 NB = 1791.4686 1-4 EEL = 24376.0303 VDWAALS = 29951.0875 EELEC = -312300.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 132689.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195655.4810 EKtot = 49684.3153 EPtot = -245339.7964 BOND = 1396.7345 ANGLE = 3773.0331 DIHED = 5371.7906 1-4 NB = 1790.0852 1-4 EEL = 24355.3489 VDWAALS = 29900.2073 EELEC = -311926.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 132690.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195656.7853 EKtot = 49812.1675 EPtot = -245468.9527 BOND = 1365.5635 ANGLE = 3718.8488 DIHED = 5387.3389 1-4 NB = 1803.6561 1-4 EEL = 24396.5874 VDWAALS = 29868.7243 EELEC = -312009.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 132691.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -195657.9931 EKtot = 50198.7958 EPtot = -245856.7888 BOND = 1358.2043 ANGLE = 3795.9669 DIHED = 5341.5562 1-4 NB = 1739.5183 1-4 EEL = 24308.8447 VDWAALS = 30277.0276 EELEC = -312677.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 132692.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195657.9268 EKtot = 49941.9583 EPtot = -245599.8851 BOND = 1421.5339 ANGLE = 3663.5645 DIHED = 5382.2218 1-4 NB = 1789.6045 1-4 EEL = 24348.8812 VDWAALS = 30077.4203 EELEC = -312283.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 132693.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195656.4078 EKtot = 49853.3209 EPtot = -245509.7288 BOND = 1368.9770 ANGLE = 3752.0887 DIHED = 5401.6036 1-4 NB = 1815.2070 1-4 EEL = 24402.6772 VDWAALS = 29970.7417 EELEC = -312221.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 132694.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195656.6682 EKtot = 49864.7210 EPtot = -245521.3892 BOND = 1401.9297 ANGLE = 3610.1849 DIHED = 5402.1705 1-4 NB = 1770.7457 1-4 EEL = 24397.7614 VDWAALS = 29679.3557 EELEC = -311783.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 132695.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195658.6368 EKtot = 49944.4504 EPtot = -245603.0871 BOND = 1372.4187 ANGLE = 3665.9026 DIHED = 5398.1234 1-4 NB = 1780.0609 1-4 EEL = 24362.6363 VDWAALS = 29773.7678 EELEC = -311955.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 132696.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195658.4808 EKtot = 49955.8541 EPtot = -245614.3350 BOND = 1373.5424 ANGLE = 3658.9676 DIHED = 5424.9588 1-4 NB = 1805.2605 1-4 EEL = 24361.0664 VDWAALS = 29934.1284 EELEC = -312172.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 132697.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195657.3316 EKtot = 49846.7878 EPtot = -245504.1193 BOND = 1421.2845 ANGLE = 3710.5116 DIHED = 5387.7079 1-4 NB = 1813.7839 1-4 EEL = 24419.1493 VDWAALS = 30221.9217 EELEC = -312478.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 132698.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195656.3584 EKtot = 49837.7719 EPtot = -245494.1304 BOND = 1384.7880 ANGLE = 3728.2884 DIHED = 5369.9423 1-4 NB = 1801.3204 1-4 EEL = 24385.5888 VDWAALS = 29516.2067 EELEC = -311680.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 132699.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195657.8071 EKtot = 50045.6613 EPtot = -245703.4684 BOND = 1435.3248 ANGLE = 3725.0695 DIHED = 5368.4451 1-4 NB = 1793.8777 1-4 EEL = 24383.7731 VDWAALS = 29679.2624 EELEC = -312089.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 132700.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195657.7730 EKtot = 50111.1656 EPtot = -245768.9386 BOND = 1401.0837 ANGLE = 3739.1138 DIHED = 5428.7300 1-4 NB = 1787.9894 1-4 EEL = 24379.9167 VDWAALS = 30199.3874 EELEC = -312705.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 132701.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195657.0226 EKtot = 49699.6364 EPtot = -245356.6590 BOND = 1401.8079 ANGLE = 3740.1289 DIHED = 5355.5471 1-4 NB = 1778.2295 1-4 EEL = 24314.7743 VDWAALS = 29793.1860 EELEC = -311740.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 132702.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195658.7799 EKtot = 49831.7722 EPtot = -245490.5521 BOND = 1367.4341 ANGLE = 3743.6465 DIHED = 5457.7181 1-4 NB = 1826.2108 1-4 EEL = 24369.0853 VDWAALS = 30194.0975 EELEC = -312448.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 132703.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195655.7121 EKtot = 49872.4337 EPtot = -245528.1458 BOND = 1384.3329 ANGLE = 3757.5224 DIHED = 5399.2960 1-4 NB = 1767.4301 1-4 EEL = 24357.5259 VDWAALS = 29782.9528 EELEC = -311977.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 132704.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195657.5741 EKtot = 50045.6603 EPtot = -245703.2344 BOND = 1374.5217 ANGLE = 3735.4308 DIHED = 5410.3718 1-4 NB = 1811.6690 1-4 EEL = 24435.3074 VDWAALS = 29653.1413 EELEC = -312123.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 132705.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195655.7058 EKtot = 49919.3269 EPtot = -245575.0327 BOND = 1401.5308 ANGLE = 3725.2124 DIHED = 5405.4637 1-4 NB = 1814.5667 1-4 EEL = 24332.3045 VDWAALS = 30040.6359 EELEC = -312294.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 132706.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195657.1332 EKtot = 49872.0411 EPtot = -245529.1743 BOND = 1447.6522 ANGLE = 3643.4937 DIHED = 5425.4716 1-4 NB = 1812.4364 1-4 EEL = 24394.7352 VDWAALS = 30098.0155 EELEC = -312350.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 132707.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195658.2393 EKtot = 49737.1826 EPtot = -245395.4220 BOND = 1326.9319 ANGLE = 3740.8055 DIHED = 5417.5550 1-4 NB = 1817.1330 1-4 EEL = 24460.6389 VDWAALS = 29711.1866 EELEC = -311869.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 132708.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195656.2444 EKtot = 49800.0075 EPtot = -245456.2519 BOND = 1379.8645 ANGLE = 3772.9215 DIHED = 5424.8721 1-4 NB = 1783.8471 1-4 EEL = 24387.7903 VDWAALS = 29920.0966 EELEC = -312125.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 132709.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -195656.6783 EKtot = 49596.2468 EPtot = -245252.9251 BOND = 1407.1446 ANGLE = 3684.6806 DIHED = 5390.0753 1-4 NB = 1743.7991 1-4 EEL = 24388.5786 VDWAALS = 29774.0712 EELEC = -311641.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 132710.000 TEMP(K) = 305.05 PRESS = 0.0 Etot = -195658.2761 EKtot = 50302.1813 EPtot = -245960.4574 BOND = 1354.1588 ANGLE = 3734.7579 DIHED = 5374.9954 1-4 NB = 1743.9686 1-4 EEL = 24342.3134 VDWAALS = 29898.2184 EELEC = -312408.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 132711.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195656.0941 EKtot = 49978.9883 EPtot = -245635.0824 BOND = 1415.9058 ANGLE = 3748.3664 DIHED = 5362.1774 1-4 NB = 1777.2475 1-4 EEL = 24443.3750 VDWAALS = 29659.0635 EELEC = -312041.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 132712.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195658.2570 EKtot = 49818.1379 EPtot = -245476.3949 BOND = 1407.0130 ANGLE = 3757.6557 DIHED = 5411.3918 1-4 NB = 1798.3941 1-4 EEL = 24389.4324 VDWAALS = 29475.3226 EELEC = -311715.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 132713.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195656.4871 EKtot = 49689.7727 EPtot = -245346.2598 BOND = 1376.1505 ANGLE = 3800.0096 DIHED = 5443.1556 1-4 NB = 1816.8609 1-4 EEL = 24451.1904 VDWAALS = 30116.4877 EELEC = -312350.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 132714.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195657.0399 EKtot = 49906.8730 EPtot = -245563.9129 BOND = 1410.8632 ANGLE = 3814.2538 DIHED = 5411.7344 1-4 NB = 1800.8985 1-4 EEL = 24380.1791 VDWAALS = 30239.5597 EELEC = -312621.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 132715.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195656.7328 EKtot = 49696.8370 EPtot = -245353.5698 BOND = 1462.1524 ANGLE = 3685.1223 DIHED = 5374.2798 1-4 NB = 1833.6186 1-4 EEL = 24504.5452 VDWAALS = 30101.7061 EELEC = -312314.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 132716.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195657.2317 EKtot = 49821.5030 EPtot = -245478.7348 BOND = 1435.4678 ANGLE = 3748.9921 DIHED = 5441.1857 1-4 NB = 1783.5523 1-4 EEL = 24473.9608 VDWAALS = 29846.2740 EELEC = -312208.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 132717.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195658.0311 EKtot = 49899.1249 EPtot = -245557.1560 BOND = 1448.5934 ANGLE = 3684.1434 DIHED = 5342.4209 1-4 NB = 1815.4843 1-4 EEL = 24456.9751 VDWAALS = 29948.5981 EELEC = -312253.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 132718.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195659.2647 EKtot = 49991.1179 EPtot = -245650.3826 BOND = 1446.7505 ANGLE = 3688.3293 DIHED = 5414.1656 1-4 NB = 1789.2099 1-4 EEL = 24405.3067 VDWAALS = 30282.8329 EELEC = -312676.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 132719.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195656.6566 EKtot = 50019.1530 EPtot = -245675.8096 BOND = 1442.0877 ANGLE = 3669.1263 DIHED = 5398.8819 1-4 NB = 1809.7399 1-4 EEL = 24400.4062 VDWAALS = 29983.5742 EELEC = -312379.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 132720.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195657.4937 EKtot = 49868.2470 EPtot = -245525.7406 BOND = 1388.8091 ANGLE = 3672.5961 DIHED = 5409.7997 1-4 NB = 1785.6248 1-4 EEL = 24457.2656 VDWAALS = 29620.1537 EELEC = -311859.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 132721.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195657.7315 EKtot = 49868.3384 EPtot = -245526.0699 BOND = 1407.2050 ANGLE = 3695.8576 DIHED = 5438.6696 1-4 NB = 1818.1728 1-4 EEL = 24485.6270 VDWAALS = 30122.5577 EELEC = -312494.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 132722.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195658.1830 EKtot = 49952.4703 EPtot = -245610.6533 BOND = 1351.0094 ANGLE = 3760.4069 DIHED = 5398.8299 1-4 NB = 1782.7377 1-4 EEL = 24420.6184 VDWAALS = 29690.4502 EELEC = -312014.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 132723.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195656.6023 EKtot = 49637.1486 EPtot = -245293.7509 BOND = 1386.1379 ANGLE = 3737.4242 DIHED = 5440.8451 1-4 NB = 1781.9144 1-4 EEL = 24458.1396 VDWAALS = 29967.9868 EELEC = -312066.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 132724.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195657.1722 EKtot = 49952.3245 EPtot = -245609.4967 BOND = 1401.6456 ANGLE = 3701.6145 DIHED = 5416.7729 1-4 NB = 1802.8922 1-4 EEL = 24439.2631 VDWAALS = 30047.4395 EELEC = -312419.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 132725.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195656.7401 EKtot = 49811.5384 EPtot = -245468.2785 BOND = 1385.7942 ANGLE = 3859.3543 DIHED = 5419.9903 1-4 NB = 1771.3690 1-4 EEL = 24369.4169 VDWAALS = 29644.1989 EELEC = -311918.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 132726.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195657.8461 EKtot = 49852.9411 EPtot = -245510.7871 BOND = 1391.2959 ANGLE = 3723.4332 DIHED = 5402.0897 1-4 NB = 1782.1507 1-4 EEL = 24434.7230 VDWAALS = 30176.7439 EELEC = -312421.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 132727.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195656.3105 EKtot = 49973.9969 EPtot = -245630.3074 BOND = 1392.1281 ANGLE = 3623.7287 DIHED = 5369.6817 1-4 NB = 1801.1974 1-4 EEL = 24425.7517 VDWAALS = 30004.8305 EELEC = -312247.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 132728.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195657.2895 EKtot = 49700.1315 EPtot = -245357.4211 BOND = 1392.0846 ANGLE = 3680.5697 DIHED = 5441.0916 1-4 NB = 1775.9388 1-4 EEL = 24371.6224 VDWAALS = 29773.6820 EELEC = -311792.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 132729.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195657.0198 EKtot = 49764.3986 EPtot = -245421.4184 BOND = 1458.0450 ANGLE = 3682.2555 DIHED = 5398.0811 1-4 NB = 1764.5943 1-4 EEL = 24388.0753 VDWAALS = 29980.8719 EELEC = -312093.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 132730.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195657.2604 EKtot = 50117.1671 EPtot = -245774.4275 BOND = 1416.3388 ANGLE = 3693.3478 DIHED = 5405.1779 1-4 NB = 1795.6257 1-4 EEL = 24386.2674 VDWAALS = 30090.4904 EELEC = -312561.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 132731.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195658.0312 EKtot = 49753.0319 EPtot = -245411.0631 BOND = 1371.2109 ANGLE = 3746.0793 DIHED = 5418.4614 1-4 NB = 1783.6051 1-4 EEL = 24436.6392 VDWAALS = 29916.8201 EELEC = -312083.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 132732.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195657.3022 EKtot = 49644.7871 EPtot = -245302.0893 BOND = 1353.8215 ANGLE = 3756.3487 DIHED = 5407.2021 1-4 NB = 1790.5369 1-4 EEL = 24409.6791 VDWAALS = 29877.2667 EELEC = -311896.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 132733.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195659.1770 EKtot = 49982.5042 EPtot = -245641.6812 BOND = 1390.1929 ANGLE = 3728.7493 DIHED = 5405.5918 1-4 NB = 1809.0707 1-4 EEL = 24368.9976 VDWAALS = 29874.7409 EELEC = -312219.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 132734.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195656.8114 EKtot = 49910.1305 EPtot = -245566.9419 BOND = 1416.8069 ANGLE = 3753.9137 DIHED = 5389.3727 1-4 NB = 1787.0665 1-4 EEL = 24395.2611 VDWAALS = 30111.5411 EELEC = -312420.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 132735.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195657.3680 EKtot = 49705.1088 EPtot = -245362.4769 BOND = 1392.2245 ANGLE = 3623.2300 DIHED = 5442.6830 1-4 NB = 1815.7650 1-4 EEL = 24445.4570 VDWAALS = 29514.9391 EELEC = -311596.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 132736.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195657.6470 EKtot = 50033.6005 EPtot = -245691.2475 BOND = 1387.9553 ANGLE = 3744.7490 DIHED = 5410.5195 1-4 NB = 1783.3951 1-4 EEL = 24401.8453 VDWAALS = 30045.4775 EELEC = -312465.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 132737.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195657.9115 EKtot = 50015.1073 EPtot = -245673.0187 BOND = 1394.8248 ANGLE = 3746.5427 DIHED = 5342.8438 1-4 NB = 1780.8865 1-4 EEL = 24417.5823 VDWAALS = 30000.8969 EELEC = -312356.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 132738.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195656.1734 EKtot = 49818.9499 EPtot = -245475.1233 BOND = 1398.4048 ANGLE = 3710.4385 DIHED = 5423.9047 1-4 NB = 1788.1136 1-4 EEL = 24389.4707 VDWAALS = 30060.5624 EELEC = -312246.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 132739.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195656.8219 EKtot = 49906.8380 EPtot = -245563.6599 BOND = 1413.4880 ANGLE = 3704.0242 DIHED = 5416.2785 1-4 NB = 1786.4623 1-4 EEL = 24388.2075 VDWAALS = 29846.7262 EELEC = -312118.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 132740.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195658.3178 EKtot = 49774.2212 EPtot = -245432.5390 BOND = 1439.9217 ANGLE = 3679.8462 DIHED = 5386.9744 1-4 NB = 1826.4455 1-4 EEL = 24428.3473 VDWAALS = 30129.4859 EELEC = -312323.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 132741.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195657.1286 EKtot = 49983.7544 EPtot = -245640.8830 BOND = 1397.4390 ANGLE = 3690.1582 DIHED = 5403.9119 1-4 NB = 1801.9089 1-4 EEL = 24413.1818 VDWAALS = 30084.2529 EELEC = -312431.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 132742.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195657.5033 EKtot = 49854.0601 EPtot = -245511.5634 BOND = 1395.4053 ANGLE = 3711.8379 DIHED = 5386.9804 1-4 NB = 1795.6809 1-4 EEL = 24428.4955 VDWAALS = 29729.4191 EELEC = -311959.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 132743.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195656.3527 EKtot = 49848.3287 EPtot = -245504.6814 BOND = 1428.5201 ANGLE = 3755.9844 DIHED = 5444.4745 1-4 NB = 1767.3250 1-4 EEL = 24377.5255 VDWAALS = 29811.0420 EELEC = -312089.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 132744.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195656.7857 EKtot = 49906.4874 EPtot = -245563.2731 BOND = 1402.1959 ANGLE = 3722.9599 DIHED = 5402.8770 1-4 NB = 1784.2532 1-4 EEL = 24412.0045 VDWAALS = 29581.4154 EELEC = -311868.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 132745.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195657.7278 EKtot = 49627.5966 EPtot = -245285.3244 BOND = 1397.8517 ANGLE = 3644.1630 DIHED = 5412.8456 1-4 NB = 1798.9197 1-4 EEL = 24446.1368 VDWAALS = 30107.8899 EELEC = -312093.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 132746.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195659.4466 EKtot = 50159.7399 EPtot = -245819.1865 BOND = 1354.5396 ANGLE = 3713.2051 DIHED = 5428.0944 1-4 NB = 1777.4603 1-4 EEL = 24294.7081 VDWAALS = 29540.0469 EELEC = -311927.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 132747.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195656.5638 EKtot = 49977.3950 EPtot = -245633.9588 BOND = 1421.8546 ANGLE = 3621.2323 DIHED = 5340.2272 1-4 NB = 1792.2802 1-4 EEL = 24406.9780 VDWAALS = 29490.3534 EELEC = -311706.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 132748.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195656.0662 EKtot = 49833.4114 EPtot = -245489.4776 BOND = 1368.8883 ANGLE = 3725.5448 DIHED = 5445.5168 1-4 NB = 1835.3246 1-4 EEL = 24426.4044 VDWAALS = 30179.7179 EELEC = -312470.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 132749.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195657.4641 EKtot = 49995.5179 EPtot = -245652.9820 BOND = 1471.9654 ANGLE = 3703.6521 DIHED = 5416.0508 1-4 NB = 1773.1441 1-4 EEL = 24414.1479 VDWAALS = 30152.7814 EELEC = -312584.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 132750.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195656.3395 EKtot = 49649.5355 EPtot = -245305.8751 BOND = 1410.0694 ANGLE = 3745.1592 DIHED = 5444.7934 1-4 NB = 1791.2497 1-4 EEL = 24452.2012 VDWAALS = 29603.1697 EELEC = -311752.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 132751.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195655.4791 EKtot = 49983.9014 EPtot = -245639.3805 BOND = 1439.0400 ANGLE = 3775.1732 DIHED = 5365.4589 1-4 NB = 1770.5012 1-4 EEL = 24416.7335 VDWAALS = 29725.3482 EELEC = -312131.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 132752.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195657.6358 EKtot = 49854.8746 EPtot = -245512.5104 BOND = 1400.9073 ANGLE = 3624.0171 DIHED = 5382.2877 1-4 NB = 1783.4860 1-4 EEL = 24441.7907 VDWAALS = 29704.3849 EELEC = -311849.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 132753.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -195657.7314 EKtot = 49505.6568 EPtot = -245163.3882 BOND = 1424.3847 ANGLE = 3724.6008 DIHED = 5334.6790 1-4 NB = 1799.3033 1-4 EEL = 24382.1149 VDWAALS = 29949.4465 EELEC = -311777.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 132754.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195657.4831 EKtot = 50063.9719 EPtot = -245721.4550 BOND = 1389.3230 ANGLE = 3685.7796 DIHED = 5404.5665 1-4 NB = 1807.9824 1-4 EEL = 24396.6508 VDWAALS = 30076.7988 EELEC = -312482.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 132755.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195657.4468 EKtot = 50039.5216 EPtot = -245696.9684 BOND = 1389.1716 ANGLE = 3745.2649 DIHED = 5370.7697 1-4 NB = 1802.8066 1-4 EEL = 24414.0089 VDWAALS = 29235.7049 EELEC = -311654.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 132756.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195658.6043 EKtot = 49682.4471 EPtot = -245341.0513 BOND = 1382.7365 ANGLE = 3726.4928 DIHED = 5410.0969 1-4 NB = 1761.2145 1-4 EEL = 24358.8919 VDWAALS = 29435.3300 EELEC = -311415.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 132757.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195657.3643 EKtot = 49851.7271 EPtot = -245509.0913 BOND = 1391.3777 ANGLE = 3720.4765 DIHED = 5371.5329 1-4 NB = 1835.9486 1-4 EEL = 24438.5711 VDWAALS = 30061.1518 EELEC = -312328.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 132758.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195657.1331 EKtot = 49715.9614 EPtot = -245373.0945 BOND = 1422.9398 ANGLE = 3718.8439 DIHED = 5412.3734 1-4 NB = 1795.8017 1-4 EEL = 24364.2675 VDWAALS = 29778.3621 EELEC = -311865.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 132759.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195659.4738 EKtot = 50210.3057 EPtot = -245869.7795 BOND = 1378.2677 ANGLE = 3671.1880 DIHED = 5387.9760 1-4 NB = 1803.4846 1-4 EEL = 24388.9423 VDWAALS = 30090.5768 EELEC = -312590.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 132760.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195657.0771 EKtot = 49892.7821 EPtot = -245549.8592 BOND = 1443.5103 ANGLE = 3684.3863 DIHED = 5367.1461 1-4 NB = 1801.7123 1-4 EEL = 24413.3040 VDWAALS = 29514.6654 EELEC = -311774.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 132761.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195657.9457 EKtot = 49871.7612 EPtot = -245529.7069 BOND = 1394.7244 ANGLE = 3774.2904 DIHED = 5365.8131 1-4 NB = 1826.9490 1-4 EEL = 24446.0927 VDWAALS = 29869.4598 EELEC = -312207.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 132762.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195657.0444 EKtot = 49880.0811 EPtot = -245537.1255 BOND = 1433.0742 ANGLE = 3797.8645 DIHED = 5388.2948 1-4 NB = 1814.5634 1-4 EEL = 24357.7516 VDWAALS = 30091.5089 EELEC = -312420.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 132763.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195658.5423 EKtot = 49840.2474 EPtot = -245498.7897 BOND = 1451.7454 ANGLE = 3623.5434 DIHED = 5404.9031 1-4 NB = 1777.6343 1-4 EEL = 24400.8664 VDWAALS = 29997.3665 EELEC = -312154.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 132764.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195657.2591 EKtot = 49842.5837 EPtot = -245499.8428 BOND = 1458.1164 ANGLE = 3720.7008 DIHED = 5400.5137 1-4 NB = 1804.7381 1-4 EEL = 24355.6889 VDWAALS = 29603.5672 EELEC = -311843.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 132765.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195657.5724 EKtot = 49893.6263 EPtot = -245551.1987 BOND = 1404.3173 ANGLE = 3678.5382 DIHED = 5452.5818 1-4 NB = 1781.9432 1-4 EEL = 24397.5772 VDWAALS = 29955.5881 EELEC = -312221.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 132766.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195658.5980 EKtot = 49950.6879 EPtot = -245609.2859 BOND = 1403.5407 ANGLE = 3726.5539 DIHED = 5434.1580 1-4 NB = 1823.2835 1-4 EEL = 24466.6856 VDWAALS = 29939.9178 EELEC = -312403.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 132767.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195657.8209 EKtot = 49978.7099 EPtot = -245636.5308 BOND = 1415.6376 ANGLE = 3704.1269 DIHED = 5438.3871 1-4 NB = 1818.5504 1-4 EEL = 24392.0086 VDWAALS = 30453.6706 EELEC = -312858.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 132768.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195656.0477 EKtot = 49889.5290 EPtot = -245545.5766 BOND = 1375.9294 ANGLE = 3749.5431 DIHED = 5409.1339 1-4 NB = 1809.4430 1-4 EEL = 24385.8323 VDWAALS = 30026.5868 EELEC = -312302.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 132769.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195657.1794 EKtot = 50017.9165 EPtot = -245675.0959 BOND = 1351.4021 ANGLE = 3732.5969 DIHED = 5415.3539 1-4 NB = 1814.2485 1-4 EEL = 24372.5919 VDWAALS = 29865.1886 EELEC = -312226.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 132770.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195656.8294 EKtot = 49896.8274 EPtot = -245553.6568 BOND = 1472.3995 ANGLE = 3729.7398 DIHED = 5391.7939 1-4 NB = 1774.3625 1-4 EEL = 24334.6184 VDWAALS = 29705.3931 EELEC = -311961.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 132771.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -195656.0862 EKtot = 49576.7192 EPtot = -245232.8054 BOND = 1383.6095 ANGLE = 3841.5147 DIHED = 5378.8146 1-4 NB = 1772.1387 1-4 EEL = 24397.6646 VDWAALS = 29341.1462 EELEC = -311347.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 132772.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195657.9676 EKtot = 49944.6080 EPtot = -245602.5756 BOND = 1353.9043 ANGLE = 3794.7919 DIHED = 5473.8450 1-4 NB = 1825.3719 1-4 EEL = 24368.7825 VDWAALS = 29954.0374 EELEC = -312373.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 132773.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195657.1650 EKtot = 49653.6744 EPtot = -245310.8395 BOND = 1388.5455 ANGLE = 3726.7187 DIHED = 5422.5086 1-4 NB = 1810.1810 1-4 EEL = 24464.1199 VDWAALS = 29447.4159 EELEC = -311570.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 132774.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195655.5721 EKtot = 49769.7017 EPtot = -245425.2738 BOND = 1419.0910 ANGLE = 3716.6373 DIHED = 5412.1352 1-4 NB = 1805.5890 1-4 EEL = 24461.3290 VDWAALS = 29954.5351 EELEC = -312194.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 132775.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195656.8281 EKtot = 49808.3108 EPtot = -245465.1389 BOND = 1384.2159 ANGLE = 3653.8423 DIHED = 5435.4417 1-4 NB = 1802.4204 1-4 EEL = 24396.2819 VDWAALS = 29797.1242 EELEC = -311934.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 132776.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195657.5101 EKtot = 49953.8580 EPtot = -245611.3681 BOND = 1399.6065 ANGLE = 3678.2335 DIHED = 5424.2103 1-4 NB = 1788.2552 1-4 EEL = 24419.1391 VDWAALS = 30092.0325 EELEC = -312412.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 132777.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195658.5452 EKtot = 50072.3121 EPtot = -245730.8574 BOND = 1386.4920 ANGLE = 3713.6116 DIHED = 5365.9933 1-4 NB = 1783.9716 1-4 EEL = 24362.7975 VDWAALS = 29829.5406 EELEC = -312173.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 132778.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195658.2309 EKtot = 49991.9496 EPtot = -245650.1805 BOND = 1381.2516 ANGLE = 3685.8939 DIHED = 5397.5093 1-4 NB = 1802.9656 1-4 EEL = 24436.1488 VDWAALS = 30177.9697 EELEC = -312531.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 132779.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195656.9283 EKtot = 50068.6548 EPtot = -245725.5831 BOND = 1411.4884 ANGLE = 3690.3267 DIHED = 5404.7724 1-4 NB = 1774.1482 1-4 EEL = 24477.5026 VDWAALS = 30175.9085 EELEC = -312659.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 132780.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195657.7915 EKtot = 50088.2883 EPtot = -245746.0798 BOND = 1404.6241 ANGLE = 3710.8036 DIHED = 5437.5268 1-4 NB = 1750.7860 1-4 EEL = 24427.4263 VDWAALS = 29796.3461 EELEC = -312273.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 132781.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -195656.3473 EKtot = 49561.7377 EPtot = -245218.0849 BOND = 1418.0147 ANGLE = 3702.9837 DIHED = 5376.1243 1-4 NB = 1804.0449 1-4 EEL = 24436.4160 VDWAALS = 29519.0573 EELEC = -311474.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 132782.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195657.3016 EKtot = 49824.1749 EPtot = -245481.4764 BOND = 1397.7325 ANGLE = 3721.0153 DIHED = 5417.5757 1-4 NB = 1782.1567 1-4 EEL = 24431.7806 VDWAALS = 30063.6826 EELEC = -312295.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 132783.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195658.2249 EKtot = 50014.1668 EPtot = -245672.3916 BOND = 1421.1675 ANGLE = 3725.4442 DIHED = 5433.7151 1-4 NB = 1790.3567 1-4 EEL = 24341.9501 VDWAALS = 29845.0678 EELEC = -312230.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 132784.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195657.6114 EKtot = 49937.1476 EPtot = -245594.7590 BOND = 1448.3293 ANGLE = 3672.2649 DIHED = 5411.7779 1-4 NB = 1782.5762 1-4 EEL = 24370.7452 VDWAALS = 30021.3079 EELEC = -312301.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 132785.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195656.3802 EKtot = 49839.9486 EPtot = -245496.3288 BOND = 1471.6621 ANGLE = 3748.9789 DIHED = 5391.3977 1-4 NB = 1773.3276 1-4 EEL = 24333.7751 VDWAALS = 29777.4618 EELEC = -311992.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 132786.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195657.1596 EKtot = 49738.3556 EPtot = -245395.5152 BOND = 1410.0455 ANGLE = 3733.2506 DIHED = 5381.1025 1-4 NB = 1778.5825 1-4 EEL = 24329.2545 VDWAALS = 29700.9653 EELEC = -311728.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 132787.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195656.4932 EKtot = 49779.7552 EPtot = -245436.2484 BOND = 1391.9201 ANGLE = 3651.9242 DIHED = 5420.5173 1-4 NB = 1792.8930 1-4 EEL = 24445.8452 VDWAALS = 30081.7697 EELEC = -312221.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 132788.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195657.1931 EKtot = 49883.8413 EPtot = -245541.0344 BOND = 1375.5000 ANGLE = 3652.5892 DIHED = 5357.3745 1-4 NB = 1788.7775 1-4 EEL = 24421.8905 VDWAALS = 29308.4232 EELEC = -311445.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 132789.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195657.2562 EKtot = 49764.2193 EPtot = -245421.4755 BOND = 1351.7247 ANGLE = 3677.1631 DIHED = 5407.1504 1-4 NB = 1822.5301 1-4 EEL = 24533.4719 VDWAALS = 30006.2588 EELEC = -312219.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 132790.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195657.7229 EKtot = 49942.2885 EPtot = -245600.0114 BOND = 1396.3191 ANGLE = 3662.8706 DIHED = 5424.1407 1-4 NB = 1760.0361 1-4 EEL = 24384.3419 VDWAALS = 29678.5381 EELEC = -311906.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 132791.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195657.2718 EKtot = 49888.1694 EPtot = -245545.4412 BOND = 1340.3744 ANGLE = 3650.2944 DIHED = 5373.3833 1-4 NB = 1794.6018 1-4 EEL = 24516.2566 VDWAALS = 29912.2355 EELEC = -312132.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 132792.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195657.0081 EKtot = 49912.0019 EPtot = -245569.0100 BOND = 1422.0433 ANGLE = 3668.4550 DIHED = 5413.0206 1-4 NB = 1802.2026 1-4 EEL = 24395.2978 VDWAALS = 29726.7421 EELEC = -311996.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 132793.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195658.0207 EKtot = 49696.6601 EPtot = -245354.6808 BOND = 1384.3910 ANGLE = 3720.0699 DIHED = 5434.5220 1-4 NB = 1783.5310 1-4 EEL = 24401.4084 VDWAALS = 29698.6153 EELEC = -311777.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 132794.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195656.4784 EKtot = 49902.6011 EPtot = -245559.0796 BOND = 1375.6746 ANGLE = 3780.1661 DIHED = 5407.8767 1-4 NB = 1783.4675 1-4 EEL = 24389.7502 VDWAALS = 30024.0357 EELEC = -312320.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 132795.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195656.9600 EKtot = 49958.1228 EPtot = -245615.0827 BOND = 1365.0169 ANGLE = 3708.7139 DIHED = 5435.3182 1-4 NB = 1776.3322 1-4 EEL = 24386.2363 VDWAALS = 29752.5709 EELEC = -312039.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 132796.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195657.0635 EKtot = 49931.1918 EPtot = -245588.2553 BOND = 1377.1353 ANGLE = 3705.3757 DIHED = 5373.7424 1-4 NB = 1794.6631 1-4 EEL = 24342.8580 VDWAALS = 29955.5576 EELEC = -312137.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 132797.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195655.9149 EKtot = 49991.7184 EPtot = -245647.6333 BOND = 1450.1885 ANGLE = 3709.3001 DIHED = 5403.8789 1-4 NB = 1764.6774 1-4 EEL = 24400.6752 VDWAALS = 29993.0289 EELEC = -312369.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 132798.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195658.0027 EKtot = 49901.0259 EPtot = -245559.0286 BOND = 1390.3103 ANGLE = 3700.1224 DIHED = 5378.8873 1-4 NB = 1798.8121 1-4 EEL = 24382.0653 VDWAALS = 29749.5207 EELEC = -311958.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 132799.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195656.2373 EKtot = 49753.4579 EPtot = -245409.6952 BOND = 1412.1607 ANGLE = 3754.5801 DIHED = 5446.1501 1-4 NB = 1772.1497 1-4 EEL = 24411.2394 VDWAALS = 29888.3617 EELEC = -312094.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 132800.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195657.2460 EKtot = 49711.7891 EPtot = -245369.0351 BOND = 1393.2406 ANGLE = 3705.9419 DIHED = 5390.8608 1-4 NB = 1804.6801 1-4 EEL = 24402.0542 VDWAALS = 30231.1915 EELEC = -312297.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 132801.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195657.0819 EKtot = 49810.6992 EPtot = -245467.7811 BOND = 1432.0132 ANGLE = 3772.0340 DIHED = 5412.9900 1-4 NB = 1778.2476 1-4 EEL = 24473.7393 VDWAALS = 29681.2599 EELEC = -312018.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 132802.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195656.8610 EKtot = 49678.4606 EPtot = -245335.3215 BOND = 1445.5811 ANGLE = 3647.2617 DIHED = 5414.4109 1-4 NB = 1832.0760 1-4 EEL = 24452.4362 VDWAALS = 29982.0676 EELEC = -312109.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 132803.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195657.8174 EKtot = 50032.9222 EPtot = -245690.7396 BOND = 1379.7456 ANGLE = 3724.7404 DIHED = 5420.1623 1-4 NB = 1761.8995 1-4 EEL = 24382.4148 VDWAALS = 29508.6124 EELEC = -311868.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 132804.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195657.3159 EKtot = 49680.1150 EPtot = -245337.4309 BOND = 1342.1941 ANGLE = 3685.6144 DIHED = 5423.4289 1-4 NB = 1797.6496 1-4 EEL = 24413.9992 VDWAALS = 29857.5183 EELEC = -311857.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 132805.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195658.9114 EKtot = 49685.5082 EPtot = -245344.4196 BOND = 1375.2555 ANGLE = 3732.4089 DIHED = 5385.6556 1-4 NB = 1797.5623 1-4 EEL = 24393.4772 VDWAALS = 29820.5461 EELEC = -311849.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 132806.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195655.4010 EKtot = 49865.7525 EPtot = -245521.1536 BOND = 1433.3413 ANGLE = 3732.6512 DIHED = 5391.0894 1-4 NB = 1769.6623 1-4 EEL = 24314.3157 VDWAALS = 30049.6896 EELEC = -312211.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 132807.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195655.9182 EKtot = 50019.2189 EPtot = -245675.1371 BOND = 1389.3033 ANGLE = 3756.5600 DIHED = 5410.6979 1-4 NB = 1782.8950 1-4 EEL = 24482.4673 VDWAALS = 29943.8408 EELEC = -312440.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 132808.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195656.6826 EKtot = 49840.1369 EPtot = -245496.8194 BOND = 1476.4660 ANGLE = 3672.1195 DIHED = 5448.4723 1-4 NB = 1806.9883 1-4 EEL = 24440.6048 VDWAALS = 30050.0298 EELEC = -312391.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 132809.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195658.0247 EKtot = 49773.1790 EPtot = -245431.2037 BOND = 1471.4784 ANGLE = 3710.2003 DIHED = 5427.5579 1-4 NB = 1804.5629 1-4 EEL = 24434.5841 VDWAALS = 29971.9944 EELEC = -312251.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 132810.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195657.0020 EKtot = 49723.1267 EPtot = -245380.1288 BOND = 1439.6573 ANGLE = 3715.3522 DIHED = 5450.0181 1-4 NB = 1765.5387 1-4 EEL = 24383.1522 VDWAALS = 29432.9772 EELEC = -311566.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 132811.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195656.9536 EKtot = 50093.6819 EPtot = -245750.6355 BOND = 1392.0361 ANGLE = 3720.7280 DIHED = 5421.5069 1-4 NB = 1790.3592 1-4 EEL = 24420.6111 VDWAALS = 30015.9744 EELEC = -312511.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 132812.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195657.6275 EKtot = 49818.7510 EPtot = -245476.3785 BOND = 1395.4268 ANGLE = 3758.1302 DIHED = 5397.1993 1-4 NB = 1759.4302 1-4 EEL = 24298.4741 VDWAALS = 30033.8503 EELEC = -312118.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 132813.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195658.5774 EKtot = 49805.8421 EPtot = -245464.4195 BOND = 1390.1180 ANGLE = 3700.8019 DIHED = 5448.2902 1-4 NB = 1799.2740 1-4 EEL = 24387.3228 VDWAALS = 29931.3848 EELEC = -312121.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 132814.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195657.3453 EKtot = 49836.0602 EPtot = -245493.4054 BOND = 1431.0459 ANGLE = 3742.2116 DIHED = 5433.7527 1-4 NB = 1803.4265 1-4 EEL = 24392.4756 VDWAALS = 29932.3404 EELEC = -312228.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 132815.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195658.0058 EKtot = 49853.9167 EPtot = -245511.9225 BOND = 1442.0635 ANGLE = 3712.8698 DIHED = 5436.5544 1-4 NB = 1787.7036 1-4 EEL = 24343.4788 VDWAALS = 29788.6277 EELEC = -312023.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 132816.000 TEMP(K) = 304.57 PRESS = 0.0 Etot = -195658.3438 EKtot = 50221.9636 EPtot = -245880.3073 BOND = 1383.4573 ANGLE = 3693.5086 DIHED = 5421.9433 1-4 NB = 1805.6685 1-4 EEL = 24381.3502 VDWAALS = 30175.6293 EELEC = -312741.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 132817.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195655.9940 EKtot = 49889.6260 EPtot = -245545.6200 BOND = 1389.2455 ANGLE = 3756.4273 DIHED = 5421.4433 1-4 NB = 1791.2052 1-4 EEL = 24306.6530 VDWAALS = 30666.6722 EELEC = -312877.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 132818.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195657.3772 EKtot = 49862.6419 EPtot = -245520.0192 BOND = 1398.8179 ANGLE = 3746.4721 DIHED = 5417.2659 1-4 NB = 1812.3160 1-4 EEL = 24421.1427 VDWAALS = 30057.8304 EELEC = -312373.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 132819.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195657.0564 EKtot = 49689.9900 EPtot = -245347.0465 BOND = 1412.2959 ANGLE = 3747.3650 DIHED = 5389.1218 1-4 NB = 1813.0052 1-4 EEL = 24420.2338 VDWAALS = 29361.5758 EELEC = -311490.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 132820.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195657.3435 EKtot = 50014.0677 EPtot = -245671.4112 BOND = 1377.9650 ANGLE = 3652.8357 DIHED = 5426.0533 1-4 NB = 1842.2837 1-4 EEL = 24431.5346 VDWAALS = 29512.5150 EELEC = -311914.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 132821.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195655.7219 EKtot = 50062.5676 EPtot = -245718.2895 BOND = 1444.1061 ANGLE = 3752.3202 DIHED = 5416.0842 1-4 NB = 1789.5755 1-4 EEL = 24352.7420 VDWAALS = 29830.4225 EELEC = -312303.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 132822.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195656.8832 EKtot = 49867.6377 EPtot = -245524.5209 BOND = 1396.9825 ANGLE = 3731.5722 DIHED = 5408.9884 1-4 NB = 1810.1836 1-4 EEL = 24366.0480 VDWAALS = 29656.5079 EELEC = -311894.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 132823.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195659.2121 EKtot = 49933.0976 EPtot = -245592.3097 BOND = 1407.6523 ANGLE = 3631.7611 DIHED = 5430.6007 1-4 NB = 1781.4257 1-4 EEL = 24345.4047 VDWAALS = 29997.8262 EELEC = -312186.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 132824.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195658.1736 EKtot = 49837.5113 EPtot = -245495.6849 BOND = 1428.4282 ANGLE = 3705.3511 DIHED = 5414.5853 1-4 NB = 1811.0722 1-4 EEL = 24407.5252 VDWAALS = 29677.9260 EELEC = -311940.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 132825.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195658.9682 EKtot = 49871.1237 EPtot = -245530.0918 BOND = 1340.2244 ANGLE = 3755.9479 DIHED = 5374.3531 1-4 NB = 1853.9501 1-4 EEL = 24443.5021 VDWAALS = 29636.7808 EELEC = -311934.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 132826.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195656.6792 EKtot = 49707.7401 EPtot = -245364.4193 BOND = 1425.6100 ANGLE = 3752.2969 DIHED = 5400.2387 1-4 NB = 1804.0236 1-4 EEL = 24439.3918 VDWAALS = 29985.5649 EELEC = -312171.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 132827.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195657.6731 EKtot = 49939.4787 EPtot = -245597.1518 BOND = 1412.5025 ANGLE = 3614.8073 DIHED = 5404.4326 1-4 NB = 1796.1328 1-4 EEL = 24452.6579 VDWAALS = 29737.8180 EELEC = -312015.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 132828.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195658.6236 EKtot = 49992.5408 EPtot = -245651.1644 BOND = 1378.5593 ANGLE = 3692.2519 DIHED = 5410.1933 1-4 NB = 1817.8565 1-4 EEL = 24428.4652 VDWAALS = 29207.7968 EELEC = -311586.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 132829.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195657.5405 EKtot = 49730.2786 EPtot = -245387.8191 BOND = 1408.9673 ANGLE = 3711.4720 DIHED = 5390.8860 1-4 NB = 1781.0720 1-4 EEL = 24440.4279 VDWAALS = 29483.4599 EELEC = -311604.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 132830.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195657.8132 EKtot = 49884.5521 EPtot = -245542.3653 BOND = 1421.3743 ANGLE = 3679.1882 DIHED = 5435.3799 1-4 NB = 1781.2296 1-4 EEL = 24393.1105 VDWAALS = 29797.8178 EELEC = -312050.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 132831.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195656.9137 EKtot = 49949.4173 EPtot = -245606.3310 BOND = 1405.2937 ANGLE = 3722.7755 DIHED = 5406.4594 1-4 NB = 1746.4974 1-4 EEL = 24388.5788 VDWAALS = 29728.6679 EELEC = -312004.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 132832.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195657.3813 EKtot = 50091.8909 EPtot = -245749.2722 BOND = 1431.8765 ANGLE = 3689.1653 DIHED = 5358.1282 1-4 NB = 1791.2902 1-4 EEL = 24376.3287 VDWAALS = 29513.4219 EELEC = -311909.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 132833.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195655.2500 EKtot = 49669.4479 EPtot = -245324.6979 BOND = 1412.3113 ANGLE = 3793.3325 DIHED = 5397.1620 1-4 NB = 1777.9886 1-4 EEL = 24433.4990 VDWAALS = 29492.1860 EELEC = -311631.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 132834.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195656.5666 EKtot = 49886.9898 EPtot = -245543.5564 BOND = 1410.1391 ANGLE = 3727.7569 DIHED = 5387.1464 1-4 NB = 1786.1637 1-4 EEL = 24426.5839 VDWAALS = 30245.2653 EELEC = -312526.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 132835.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195656.9821 EKtot = 49874.0892 EPtot = -245531.0713 BOND = 1400.6379 ANGLE = 3744.5693 DIHED = 5372.9510 1-4 NB = 1790.8699 1-4 EEL = 24412.5382 VDWAALS = 29783.4644 EELEC = -312036.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 132836.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195657.6673 EKtot = 49969.5767 EPtot = -245627.2440 BOND = 1378.7321 ANGLE = 3805.6100 DIHED = 5405.1613 1-4 NB = 1806.9169 1-4 EEL = 24347.9243 VDWAALS = 29946.7745 EELEC = -312318.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 132837.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195657.8945 EKtot = 49977.6331 EPtot = -245635.5276 BOND = 1389.5401 ANGLE = 3705.9364 DIHED = 5400.8117 1-4 NB = 1744.5630 1-4 EEL = 24408.5479 VDWAALS = 30054.8133 EELEC = -312339.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 132838.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195658.0453 EKtot = 50018.5612 EPtot = -245676.6065 BOND = 1439.7039 ANGLE = 3668.7788 DIHED = 5386.5158 1-4 NB = 1808.7152 1-4 EEL = 24364.2586 VDWAALS = 29868.4087 EELEC = -312212.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 132839.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195657.7134 EKtot = 49975.2846 EPtot = -245632.9980 BOND = 1368.6176 ANGLE = 3653.1793 DIHED = 5415.7145 1-4 NB = 1833.2699 1-4 EEL = 24406.9934 VDWAALS = 29901.2884 EELEC = -312212.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 132840.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195655.2773 EKtot = 49801.3892 EPtot = -245456.6664 BOND = 1494.6192 ANGLE = 3728.2824 DIHED = 5383.2306 1-4 NB = 1766.6583 1-4 EEL = 24375.1890 VDWAALS = 29536.5569 EELEC = -311741.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 132841.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195658.3444 EKtot = 49993.4327 EPtot = -245651.7771 BOND = 1386.5643 ANGLE = 3733.7000 DIHED = 5397.5366 1-4 NB = 1789.8525 1-4 EEL = 24402.5172 VDWAALS = 30290.8728 EELEC = -312652.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 132842.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195658.6271 EKtot = 50014.2199 EPtot = -245672.8470 BOND = 1425.3309 ANGLE = 3647.4820 DIHED = 5452.7112 1-4 NB = 1790.5567 1-4 EEL = 24417.2129 VDWAALS = 30153.2822 EELEC = -312559.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 132843.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195658.9712 EKtot = 49879.2826 EPtot = -245538.2538 BOND = 1381.4674 ANGLE = 3668.5451 DIHED = 5439.9139 1-4 NB = 1784.6126 1-4 EEL = 24393.6429 VDWAALS = 29894.5879 EELEC = -312101.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 132844.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195658.0792 EKtot = 49745.5073 EPtot = -245403.5865 BOND = 1413.3104 ANGLE = 3719.2881 DIHED = 5437.3600 1-4 NB = 1766.1079 1-4 EEL = 24384.5747 VDWAALS = 30011.9818 EELEC = -312136.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 132845.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195657.4112 EKtot = 50066.1757 EPtot = -245723.5869 BOND = 1422.9292 ANGLE = 3694.4663 DIHED = 5376.6987 1-4 NB = 1770.9800 1-4 EEL = 24379.9485 VDWAALS = 29798.9808 EELEC = -312167.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 132846.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195657.2385 EKtot = 49989.9857 EPtot = -245647.2242 BOND = 1426.2502 ANGLE = 3718.2630 DIHED = 5407.5721 1-4 NB = 1793.3433 1-4 EEL = 24412.2653 VDWAALS = 29906.6416 EELEC = -312311.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 132847.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195655.8260 EKtot = 49935.4691 EPtot = -245591.2950 BOND = 1422.8254 ANGLE = 3680.6776 DIHED = 5407.0342 1-4 NB = 1791.3388 1-4 EEL = 24438.1106 VDWAALS = 29646.1937 EELEC = -311977.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 132848.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195656.5941 EKtot = 50106.5032 EPtot = -245763.0972 BOND = 1436.0211 ANGLE = 3710.2693 DIHED = 5445.4963 1-4 NB = 1803.4332 1-4 EEL = 24377.9061 VDWAALS = 29890.7376 EELEC = -312426.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 132849.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195656.0428 EKtot = 49717.4319 EPtot = -245373.4747 BOND = 1379.3249 ANGLE = 3781.5679 DIHED = 5431.9828 1-4 NB = 1797.5140 1-4 EEL = 24416.6580 VDWAALS = 30135.7484 EELEC = -312316.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 132850.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195657.3501 EKtot = 49950.1734 EPtot = -245607.5235 BOND = 1408.3980 ANGLE = 3679.2358 DIHED = 5405.0014 1-4 NB = 1776.7009 1-4 EEL = 24376.9477 VDWAALS = 29879.4511 EELEC = -312133.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 132851.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195657.5076 EKtot = 49960.2002 EPtot = -245617.7078 BOND = 1448.6857 ANGLE = 3620.0930 DIHED = 5437.2775 1-4 NB = 1802.2905 1-4 EEL = 24417.2457 VDWAALS = 30293.4751 EELEC = -312636.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 132852.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195657.2037 EKtot = 50023.9790 EPtot = -245681.1827 BOND = 1433.9820 ANGLE = 3558.2392 DIHED = 5400.1801 1-4 NB = 1805.8596 1-4 EEL = 24315.7601 VDWAALS = 29825.6675 EELEC = -312020.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 132853.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195656.4375 EKtot = 49977.6952 EPtot = -245634.1327 BOND = 1377.9819 ANGLE = 3672.4710 DIHED = 5410.4853 1-4 NB = 1793.2921 1-4 EEL = 24442.1931 VDWAALS = 30169.2957 EELEC = -312499.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 132854.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195656.2785 EKtot = 49798.4808 EPtot = -245454.7592 BOND = 1446.4289 ANGLE = 3742.2797 DIHED = 5438.5448 1-4 NB = 1769.5961 1-4 EEL = 24342.0289 VDWAALS = 30081.8874 EELEC = -312275.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 132855.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195656.7632 EKtot = 49807.1715 EPtot = -245463.9347 BOND = 1421.0985 ANGLE = 3765.4938 DIHED = 5425.9863 1-4 NB = 1787.2053 1-4 EEL = 24353.0505 VDWAALS = 29661.8893 EELEC = -311878.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 132856.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195656.5138 EKtot = 49942.3241 EPtot = -245598.8379 BOND = 1429.7074 ANGLE = 3677.9553 DIHED = 5410.1867 1-4 NB = 1785.2237 1-4 EEL = 24299.9163 VDWAALS = 29924.0841 EELEC = -312125.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 132857.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195656.5975 EKtot = 49655.2028 EPtot = -245311.8003 BOND = 1405.1800 ANGLE = 3720.9011 DIHED = 5440.1224 1-4 NB = 1776.6022 1-4 EEL = 24307.7586 VDWAALS = 29405.2670 EELEC = -311367.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 132858.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195657.4124 EKtot = 49804.8228 EPtot = -245462.2352 BOND = 1384.2156 ANGLE = 3670.2859 DIHED = 5399.6378 1-4 NB = 1799.5775 1-4 EEL = 24452.1059 VDWAALS = 30019.4078 EELEC = -312187.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 132859.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195656.7618 EKtot = 49783.3506 EPtot = -245440.1125 BOND = 1452.7164 ANGLE = 3778.7437 DIHED = 5358.7619 1-4 NB = 1758.9323 1-4 EEL = 24380.9610 VDWAALS = 29957.7480 EELEC = -312127.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 132860.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195656.6359 EKtot = 49898.6020 EPtot = -245555.2379 BOND = 1378.2362 ANGLE = 3703.4096 DIHED = 5445.3282 1-4 NB = 1807.7693 1-4 EEL = 24453.2100 VDWAALS = 29846.7058 EELEC = -312189.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 132861.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195656.6457 EKtot = 49971.3348 EPtot = -245627.9805 BOND = 1442.6517 ANGLE = 3663.2729 DIHED = 5356.5789 1-4 NB = 1809.8619 1-4 EEL = 24418.1368 VDWAALS = 29947.7843 EELEC = -312266.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 132862.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195656.6898 EKtot = 49729.1634 EPtot = -245385.8532 BOND = 1403.4181 ANGLE = 3743.5571 DIHED = 5395.9905 1-4 NB = 1796.4779 1-4 EEL = 24401.9812 VDWAALS = 29987.1888 EELEC = -312114.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 132863.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195657.6052 EKtot = 50173.8079 EPtot = -245831.4131 BOND = 1391.5715 ANGLE = 3717.1414 DIHED = 5367.8394 1-4 NB = 1794.7455 1-4 EEL = 24345.7594 VDWAALS = 30203.5543 EELEC = -312652.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 132864.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195656.0329 EKtot = 49988.5251 EPtot = -245644.5580 BOND = 1433.4612 ANGLE = 3742.2752 DIHED = 5351.9565 1-4 NB = 1752.4326 1-4 EEL = 24304.1336 VDWAALS = 29715.6822 EELEC = -311944.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 132865.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195655.2846 EKtot = 49727.8206 EPtot = -245383.1052 BOND = 1424.4871 ANGLE = 3733.0649 DIHED = 5412.6199 1-4 NB = 1781.2949 1-4 EEL = 24340.9288 VDWAALS = 29747.7987 EELEC = -311823.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 132866.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195657.0961 EKtot = 50083.9799 EPtot = -245741.0760 BOND = 1413.9914 ANGLE = 3718.6005 DIHED = 5386.4165 1-4 NB = 1788.7483 1-4 EEL = 24361.3303 VDWAALS = 30151.1711 EELEC = -312561.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 132867.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195655.9628 EKtot = 49725.4846 EPtot = -245381.4473 BOND = 1404.2495 ANGLE = 3768.2459 DIHED = 5418.5182 1-4 NB = 1823.4278 1-4 EEL = 24331.4656 VDWAALS = 29643.5391 EELEC = -311770.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 132868.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -195655.2525 EKtot = 49435.7559 EPtot = -245091.0085 BOND = 1423.2613 ANGLE = 3741.2924 DIHED = 5402.8868 1-4 NB = 1796.4608 1-4 EEL = 24403.4265 VDWAALS = 29910.4981 EELEC = -311768.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 132869.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195656.2521 EKtot = 49757.2960 EPtot = -245413.5481 BOND = 1400.7627 ANGLE = 3766.9041 DIHED = 5403.8845 1-4 NB = 1780.0606 1-4 EEL = 24308.3161 VDWAALS = 30222.6042 EELEC = -312296.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 132870.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195657.2628 EKtot = 50043.0400 EPtot = -245700.3029 BOND = 1400.0408 ANGLE = 3725.2971 DIHED = 5437.6571 1-4 NB = 1795.8798 1-4 EEL = 24389.6541 VDWAALS = 30190.0995 EELEC = -312638.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 132871.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195655.8287 EKtot = 49806.6018 EPtot = -245462.4305 BOND = 1343.9337 ANGLE = 3792.9927 DIHED = 5417.5842 1-4 NB = 1764.8855 1-4 EEL = 24352.3516 VDWAALS = 29795.9608 EELEC = -311930.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 132872.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195656.9870 EKtot = 49793.2756 EPtot = -245450.2626 BOND = 1411.4380 ANGLE = 3660.5691 DIHED = 5402.0101 1-4 NB = 1813.0430 1-4 EEL = 24438.2175 VDWAALS = 29580.8568 EELEC = -311756.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 132873.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195659.1198 EKtot = 49930.8434 EPtot = -245589.9632 BOND = 1433.8141 ANGLE = 3674.3877 DIHED = 5362.3803 1-4 NB = 1792.3206 1-4 EEL = 24464.3970 VDWAALS = 30086.4370 EELEC = -312403.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 132874.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195658.9864 EKtot = 49871.8403 EPtot = -245530.8267 BOND = 1365.7414 ANGLE = 3670.8779 DIHED = 5407.6756 1-4 NB = 1775.1176 1-4 EEL = 24452.0137 VDWAALS = 29731.0909 EELEC = -311933.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 132875.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195656.8410 EKtot = 49775.4746 EPtot = -245432.3156 BOND = 1372.2111 ANGLE = 3717.2629 DIHED = 5414.3319 1-4 NB = 1782.9175 1-4 EEL = 24384.4702 VDWAALS = 29849.5412 EELEC = -311953.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 132876.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195656.3220 EKtot = 49826.6051 EPtot = -245482.9271 BOND = 1395.7823 ANGLE = 3692.7760 DIHED = 5416.8007 1-4 NB = 1786.2581 1-4 EEL = 24405.2534 VDWAALS = 29891.0160 EELEC = -312070.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 132877.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195655.3977 EKtot = 49947.7438 EPtot = -245603.1414 BOND = 1442.5869 ANGLE = 3786.1230 DIHED = 5374.0545 1-4 NB = 1765.3905 1-4 EEL = 24381.6591 VDWAALS = 29707.5427 EELEC = -312060.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 132878.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195657.2955 EKtot = 49716.0270 EPtot = -245373.3225 BOND = 1400.0987 ANGLE = 3681.4049 DIHED = 5389.1989 1-4 NB = 1799.0789 1-4 EEL = 24381.8328 VDWAALS = 29827.9091 EELEC = -311852.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 132879.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195655.9666 EKtot = 49789.1780 EPtot = -245445.1446 BOND = 1370.0439 ANGLE = 3712.6947 DIHED = 5414.3131 1-4 NB = 1751.3921 1-4 EEL = 24382.5011 VDWAALS = 29967.7641 EELEC = -312043.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 132880.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195657.3009 EKtot = 49697.3637 EPtot = -245354.6646 BOND = 1354.3534 ANGLE = 3747.4240 DIHED = 5395.7925 1-4 NB = 1783.2420 1-4 EEL = 24409.1774 VDWAALS = 30122.9417 EELEC = -312167.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 132881.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195656.3657 EKtot = 49816.6646 EPtot = -245473.0303 BOND = 1374.0707 ANGLE = 3692.7605 DIHED = 5393.1118 1-4 NB = 1807.1157 1-4 EEL = 24379.7020 VDWAALS = 29532.7837 EELEC = -311652.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 132882.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195657.8193 EKtot = 49858.7149 EPtot = -245516.5342 BOND = 1408.8935 ANGLE = 3693.0460 DIHED = 5405.0884 1-4 NB = 1756.1951 1-4 EEL = 24395.8785 VDWAALS = 30121.0343 EELEC = -312296.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 132883.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195657.2873 EKtot = 49906.8755 EPtot = -245564.1628 BOND = 1376.1839 ANGLE = 3665.8989 DIHED = 5438.7965 1-4 NB = 1784.9329 1-4 EEL = 24431.6076 VDWAALS = 29703.3551 EELEC = -311964.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 132884.000 TEMP(K) = 305.14 PRESS = 0.0 Etot = -195657.8659 EKtot = 50317.2342 EPtot = -245975.1001 BOND = 1349.9806 ANGLE = 3738.6030 DIHED = 5382.7366 1-4 NB = 1797.4877 1-4 EEL = 24350.7095 VDWAALS = 29863.5845 EELEC = -312458.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 132885.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -195655.6523 EKtot = 49556.1906 EPtot = -245211.8429 BOND = 1400.4926 ANGLE = 3735.0797 DIHED = 5439.8598 1-4 NB = 1794.9871 1-4 EEL = 24377.1658 VDWAALS = 29611.1615 EELEC = -311570.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 132886.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195657.3862 EKtot = 50022.3686 EPtot = -245679.7548 BOND = 1349.0963 ANGLE = 3774.7351 DIHED = 5394.6422 1-4 NB = 1807.4871 1-4 EEL = 24446.3864 VDWAALS = 30099.8288 EELEC = -312551.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 132887.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195656.1835 EKtot = 49766.2946 EPtot = -245422.4781 BOND = 1418.9029 ANGLE = 3770.4577 DIHED = 5410.2772 1-4 NB = 1793.9974 1-4 EEL = 24364.2663 VDWAALS = 29870.6196 EELEC = -312050.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 132888.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195657.2433 EKtot = 49974.1587 EPtot = -245631.4020 BOND = 1384.8227 ANGLE = 3693.4813 DIHED = 5405.6320 1-4 NB = 1819.4192 1-4 EEL = 24381.2808 VDWAALS = 30027.6270 EELEC = -312343.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 132889.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195657.0785 EKtot = 49814.7524 EPtot = -245471.8309 BOND = 1410.7677 ANGLE = 3627.9577 DIHED = 5386.6841 1-4 NB = 1773.3960 1-4 EEL = 24392.6289 VDWAALS = 30143.3689 EELEC = -312206.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 132890.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195656.6692 EKtot = 49911.7230 EPtot = -245568.3922 BOND = 1357.5646 ANGLE = 3704.3443 DIHED = 5419.8702 1-4 NB = 1787.2217 1-4 EEL = 24357.2742 VDWAALS = 29798.3616 EELEC = -311993.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 132891.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195657.2089 EKtot = 49910.7055 EPtot = -245567.9145 BOND = 1403.1207 ANGLE = 3779.4316 DIHED = 5413.4623 1-4 NB = 1801.8181 1-4 EEL = 24399.0287 VDWAALS = 30005.8076 EELEC = -312370.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 132892.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195657.5857 EKtot = 49738.4554 EPtot = -245396.0411 BOND = 1377.4502 ANGLE = 3699.0182 DIHED = 5438.7903 1-4 NB = 1841.6558 1-4 EEL = 24407.3080 VDWAALS = 29291.1701 EELEC = -311451.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 132893.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -195656.0946 EKtot = 49588.5901 EPtot = -245244.6847 BOND = 1460.0745 ANGLE = 3672.3789 DIHED = 5416.1526 1-4 NB = 1768.8395 1-4 EEL = 24338.7043 VDWAALS = 29825.6249 EELEC = -311726.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 132894.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195657.7069 EKtot = 50035.3954 EPtot = -245693.1023 BOND = 1430.8123 ANGLE = 3746.5683 DIHED = 5431.9880 1-4 NB = 1759.6998 1-4 EEL = 24419.8192 VDWAALS = 29959.8316 EELEC = -312441.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 132895.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195658.9302 EKtot = 49958.6181 EPtot = -245617.5482 BOND = 1377.2057 ANGLE = 3749.2920 DIHED = 5435.4519 1-4 NB = 1797.2472 1-4 EEL = 24385.8241 VDWAALS = 29961.3963 EELEC = -312323.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 132896.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195656.1317 EKtot = 49781.2738 EPtot = -245437.4055 BOND = 1472.8036 ANGLE = 3703.5006 DIHED = 5414.9878 1-4 NB = 1761.2979 1-4 EEL = 24366.1147 VDWAALS = 30015.4241 EELEC = -312171.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 132897.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195657.4179 EKtot = 50006.4326 EPtot = -245663.8505 BOND = 1381.9077 ANGLE = 3759.1833 DIHED = 5426.9035 1-4 NB = 1808.7485 1-4 EEL = 24352.2971 VDWAALS = 29829.4212 EELEC = -312222.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 132898.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195657.3351 EKtot = 49698.8573 EPtot = -245356.1924 BOND = 1410.2430 ANGLE = 3782.3040 DIHED = 5454.6253 1-4 NB = 1777.8988 1-4 EEL = 24352.4828 VDWAALS = 29825.0099 EELEC = -311958.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 132899.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195655.9707 EKtot = 49839.6762 EPtot = -245495.6469 BOND = 1438.2126 ANGLE = 3798.4438 DIHED = 5369.0795 1-4 NB = 1774.4605 1-4 EEL = 24454.6846 VDWAALS = 29817.3639 EELEC = -312147.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 132900.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195656.2121 EKtot = 49951.8901 EPtot = -245608.1022 BOND = 1436.8261 ANGLE = 3789.5864 DIHED = 5412.9438 1-4 NB = 1790.9925 1-4 EEL = 24311.6556 VDWAALS = 29611.4270 EELEC = -311961.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 132901.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195657.2586 EKtot = 49624.9083 EPtot = -245282.1669 BOND = 1451.7227 ANGLE = 3679.3118 DIHED = 5438.9074 1-4 NB = 1785.1607 1-4 EEL = 24416.9959 VDWAALS = 30117.8745 EELEC = -312172.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 132902.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195657.3966 EKtot = 49985.7414 EPtot = -245643.1380 BOND = 1421.1013 ANGLE = 3641.8477 DIHED = 5396.6169 1-4 NB = 1782.3430 1-4 EEL = 24435.2366 VDWAALS = 29661.0013 EELEC = -311981.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 132903.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195656.3183 EKtot = 49769.4569 EPtot = -245425.7752 BOND = 1417.5821 ANGLE = 3693.5685 DIHED = 5401.7819 1-4 NB = 1795.2872 1-4 EEL = 24517.9216 VDWAALS = 29974.5239 EELEC = -312226.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 132904.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195656.4583 EKtot = 49729.9741 EPtot = -245386.4324 BOND = 1434.6626 ANGLE = 3635.6002 DIHED = 5389.8394 1-4 NB = 1786.1741 1-4 EEL = 24357.9212 VDWAALS = 29477.7984 EELEC = -311468.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 132905.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195656.9492 EKtot = 49663.1681 EPtot = -245320.1173 BOND = 1394.5354 ANGLE = 3704.7043 DIHED = 5410.1961 1-4 NB = 1778.1770 1-4 EEL = 24459.3873 VDWAALS = 29841.4215 EELEC = -311908.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 132906.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195656.9710 EKtot = 49728.9269 EPtot = -245385.8979 BOND = 1373.9669 ANGLE = 3705.1952 DIHED = 5426.0748 1-4 NB = 1773.0969 1-4 EEL = 24388.1430 VDWAALS = 29885.1474 EELEC = -311937.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 132907.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195657.0462 EKtot = 49819.9706 EPtot = -245477.0168 BOND = 1398.9867 ANGLE = 3600.6214 DIHED = 5417.7569 1-4 NB = 1789.7420 1-4 EEL = 24419.7573 VDWAALS = 29916.7028 EELEC = -312020.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 132908.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195657.5019 EKtot = 49768.5813 EPtot = -245426.0832 BOND = 1403.6303 ANGLE = 3720.5953 DIHED = 5414.1547 1-4 NB = 1776.2285 1-4 EEL = 24353.8002 VDWAALS = 30005.2710 EELEC = -312099.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 132909.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195657.7325 EKtot = 49786.5168 EPtot = -245444.2493 BOND = 1389.4421 ANGLE = 3692.3858 DIHED = 5436.7527 1-4 NB = 1795.1662 1-4 EEL = 24387.9726 VDWAALS = 29940.5850 EELEC = -312086.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 132910.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195657.5645 EKtot = 49904.9630 EPtot = -245562.5276 BOND = 1380.8523 ANGLE = 3707.0587 DIHED = 5426.8618 1-4 NB = 1803.3645 1-4 EEL = 24385.5237 VDWAALS = 30140.8838 EELEC = -312407.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 132911.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195655.0775 EKtot = 49709.2323 EPtot = -245364.3098 BOND = 1479.2315 ANGLE = 3714.1334 DIHED = 5377.8078 1-4 NB = 1759.5784 1-4 EEL = 24392.2335 VDWAALS = 29404.4583 EELEC = -311491.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 132912.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195657.0700 EKtot = 49671.8484 EPtot = -245328.9183 BOND = 1381.3324 ANGLE = 3765.1648 DIHED = 5384.6946 1-4 NB = 1788.2144 1-4 EEL = 24383.5102 VDWAALS = 29934.9653 EELEC = -311966.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 132913.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195656.2282 EKtot = 49851.9399 EPtot = -245508.1681 BOND = 1387.9338 ANGLE = 3709.6863 DIHED = 5405.4047 1-4 NB = 1768.1765 1-4 EEL = 24391.7895 VDWAALS = 29705.4959 EELEC = -311876.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 132914.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195657.7821 EKtot = 49943.4707 EPtot = -245601.2528 BOND = 1384.2575 ANGLE = 3658.3697 DIHED = 5455.4368 1-4 NB = 1779.6858 1-4 EEL = 24436.9520 VDWAALS = 29722.6447 EELEC = -312038.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 132915.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195657.8204 EKtot = 50003.3064 EPtot = -245661.1268 BOND = 1386.4527 ANGLE = 3672.6597 DIHED = 5410.4032 1-4 NB = 1771.9252 1-4 EEL = 24361.1836 VDWAALS = 30002.9076 EELEC = -312266.6587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 132916.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195657.0753 EKtot = 49810.0195 EPtot = -245467.0947 BOND = 1351.1099 ANGLE = 3769.6606 DIHED = 5411.6661 1-4 NB = 1793.6503 1-4 EEL = 24366.5711 VDWAALS = 29855.4269 EELEC = -312015.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 132917.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195655.8524 EKtot = 49858.7117 EPtot = -245514.5641 BOND = 1392.6280 ANGLE = 3693.1627 DIHED = 5413.4135 1-4 NB = 1787.8903 1-4 EEL = 24348.9722 VDWAALS = 30142.5532 EELEC = -312293.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 132918.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195656.3315 EKtot = 49954.0611 EPtot = -245610.3926 BOND = 1418.1099 ANGLE = 3747.7631 DIHED = 5417.1486 1-4 NB = 1773.5131 1-4 EEL = 24384.3150 VDWAALS = 30002.9916 EELEC = -312354.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 132919.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195657.8897 EKtot = 50100.3826 EPtot = -245758.2724 BOND = 1384.4495 ANGLE = 3719.0877 DIHED = 5399.9239 1-4 NB = 1787.2427 1-4 EEL = 24397.1185 VDWAALS = 30011.7425 EELEC = -312457.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 132920.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195657.6916 EKtot = 50132.5085 EPtot = -245790.2002 BOND = 1431.9264 ANGLE = 3640.5615 DIHED = 5405.6613 1-4 NB = 1774.6546 1-4 EEL = 24417.2534 VDWAALS = 29620.7493 EELEC = -312081.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 132921.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195656.7245 EKtot = 49781.2674 EPtot = -245437.9919 BOND = 1373.4841 ANGLE = 3745.0957 DIHED = 5403.2786 1-4 NB = 1774.3552 1-4 EEL = 24447.6892 VDWAALS = 29681.2792 EELEC = -311863.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 132922.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195658.5924 EKtot = 49811.3982 EPtot = -245469.9905 BOND = 1366.6346 ANGLE = 3738.6091 DIHED = 5426.8049 1-4 NB = 1781.3611 1-4 EEL = 24448.9793 VDWAALS = 29784.8554 EELEC = -312017.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 132923.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195656.4089 EKtot = 50005.4846 EPtot = -245661.8936 BOND = 1404.9764 ANGLE = 3698.9463 DIHED = 5392.6267 1-4 NB = 1805.1008 1-4 EEL = 24450.4197 VDWAALS = 29555.6752 EELEC = -311969.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 132924.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195656.2334 EKtot = 49629.9819 EPtot = -245286.2153 BOND = 1438.6366 ANGLE = 3721.7901 DIHED = 5449.4400 1-4 NB = 1792.0394 1-4 EEL = 24340.4431 VDWAALS = 29957.1635 EELEC = -311985.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 132925.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195658.3775 EKtot = 49908.8714 EPtot = -245567.2489 BOND = 1369.0601 ANGLE = 3706.0436 DIHED = 5362.5031 1-4 NB = 1819.3838 1-4 EEL = 24425.7987 VDWAALS = 29647.1069 EELEC = -311897.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 132926.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -195657.7202 EKtot = 50152.2912 EPtot = -245810.0114 BOND = 1384.9942 ANGLE = 3752.1083 DIHED = 5416.9888 1-4 NB = 1786.9920 1-4 EEL = 24321.3368 VDWAALS = 30045.5854 EELEC = -312518.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 132927.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195655.8366 EKtot = 49928.8828 EPtot = -245584.7194 BOND = 1413.2583 ANGLE = 3790.8802 DIHED = 5406.5158 1-4 NB = 1798.0752 1-4 EEL = 24344.6829 VDWAALS = 30174.9434 EELEC = -312513.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 132928.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195656.0530 EKtot = 49718.7508 EPtot = -245374.8037 BOND = 1407.6718 ANGLE = 3735.5194 DIHED = 5400.9745 1-4 NB = 1802.0457 1-4 EEL = 24433.9646 VDWAALS = 29989.4001 EELEC = -312144.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 132929.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195657.3566 EKtot = 49895.7868 EPtot = -245553.1434 BOND = 1386.5961 ANGLE = 3714.0575 DIHED = 5359.4341 1-4 NB = 1809.4970 1-4 EEL = 24391.5287 VDWAALS = 30205.7368 EELEC = -312419.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 132930.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195656.7069 EKtot = 49950.2802 EPtot = -245606.9871 BOND = 1424.9735 ANGLE = 3681.3253 DIHED = 5405.1290 1-4 NB = 1786.5129 1-4 EEL = 24278.0931 VDWAALS = 30024.2633 EELEC = -312207.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 132931.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -195656.0407 EKtot = 49542.3575 EPtot = -245198.3982 BOND = 1362.4095 ANGLE = 3753.5984 DIHED = 5397.4702 1-4 NB = 1820.1471 1-4 EEL = 24380.8802 VDWAALS = 29997.1933 EELEC = -311910.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 132932.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195657.2280 EKtot = 49683.3407 EPtot = -245340.5686 BOND = 1408.5558 ANGLE = 3635.9122 DIHED = 5408.5786 1-4 NB = 1774.3435 1-4 EEL = 24389.3354 VDWAALS = 29905.2851 EELEC = -311862.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 132933.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195654.9063 EKtot = 49683.6996 EPtot = -245338.6059 BOND = 1406.5899 ANGLE = 3716.4327 DIHED = 5410.0751 1-4 NB = 1759.6750 1-4 EEL = 24385.3846 VDWAALS = 29747.7971 EELEC = -311764.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 132934.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195656.6077 EKtot = 49903.3978 EPtot = -245560.0055 BOND = 1396.3228 ANGLE = 3729.2295 DIHED = 5391.0479 1-4 NB = 1779.5784 1-4 EEL = 24367.8857 VDWAALS = 29672.4352 EELEC = -311896.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 132935.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195657.6436 EKtot = 49934.2650 EPtot = -245591.9086 BOND = 1380.6969 ANGLE = 3706.2910 DIHED = 5403.6929 1-4 NB = 1768.3060 1-4 EEL = 24339.0781 VDWAALS = 29646.6946 EELEC = -311836.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 132936.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195656.3114 EKtot = 49717.9188 EPtot = -245374.2302 BOND = 1441.2256 ANGLE = 3647.8447 DIHED = 5381.4164 1-4 NB = 1769.6784 1-4 EEL = 24319.2475 VDWAALS = 29576.2368 EELEC = -311509.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 132937.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195657.2717 EKtot = 49946.9840 EPtot = -245604.2557 BOND = 1403.1512 ANGLE = 3691.0759 DIHED = 5377.9423 1-4 NB = 1758.3457 1-4 EEL = 24405.8467 VDWAALS = 30102.5546 EELEC = -312343.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 132938.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195655.9964 EKtot = 49835.8879 EPtot = -245491.8842 BOND = 1435.8075 ANGLE = 3629.6862 DIHED = 5362.5089 1-4 NB = 1793.7219 1-4 EEL = 24381.8024 VDWAALS = 30140.1027 EELEC = -312235.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 132939.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195656.8153 EKtot = 49855.2292 EPtot = -245512.0444 BOND = 1413.4919 ANGLE = 3628.8566 DIHED = 5386.8206 1-4 NB = 1786.5924 1-4 EEL = 24405.6164 VDWAALS = 29937.5743 EELEC = -312070.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 132940.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195656.9747 EKtot = 49888.7274 EPtot = -245545.7021 BOND = 1403.2525 ANGLE = 3718.1775 DIHED = 5413.9129 1-4 NB = 1770.4811 1-4 EEL = 24350.3410 VDWAALS = 30312.4063 EELEC = -312514.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 132941.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195656.5663 EKtot = 50037.3577 EPtot = -245693.9240 BOND = 1370.6184 ANGLE = 3685.4502 DIHED = 5400.9624 1-4 NB = 1756.3336 1-4 EEL = 24417.7299 VDWAALS = 29769.2448 EELEC = -312094.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 132942.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195658.0701 EKtot = 49790.9006 EPtot = -245448.9706 BOND = 1399.2005 ANGLE = 3659.3587 DIHED = 5376.7580 1-4 NB = 1768.2962 1-4 EEL = 24371.5904 VDWAALS = 29822.1384 EELEC = -311846.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 132943.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195656.9630 EKtot = 49754.4713 EPtot = -245411.4343 BOND = 1348.8751 ANGLE = 3694.2432 DIHED = 5372.8221 1-4 NB = 1760.3548 1-4 EEL = 24376.3991 VDWAALS = 29754.8137 EELEC = -311718.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 132944.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195656.8037 EKtot = 49781.7485 EPtot = -245438.5523 BOND = 1407.6465 ANGLE = 3698.2683 DIHED = 5385.3407 1-4 NB = 1786.9418 1-4 EEL = 24476.5449 VDWAALS = 29716.5440 EELEC = -311909.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 132945.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195657.4919 EKtot = 49636.4595 EPtot = -245293.9514 BOND = 1417.0255 ANGLE = 3710.0670 DIHED = 5417.0034 1-4 NB = 1781.0135 1-4 EEL = 24392.3161 VDWAALS = 29704.6221 EELEC = -311715.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 132946.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195657.7149 EKtot = 49998.5029 EPtot = -245656.2178 BOND = 1363.5108 ANGLE = 3668.8460 DIHED = 5361.9676 1-4 NB = 1790.1425 1-4 EEL = 24406.9883 VDWAALS = 29843.5446 EELEC = -312091.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 132947.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195657.5800 EKtot = 50070.3959 EPtot = -245727.9759 BOND = 1364.6242 ANGLE = 3674.9799 DIHED = 5364.7732 1-4 NB = 1768.4958 1-4 EEL = 24403.0428 VDWAALS = 29970.7204 EELEC = -312274.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 132948.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195657.2055 EKtot = 49788.3349 EPtot = -245445.5404 BOND = 1374.2177 ANGLE = 3647.1261 DIHED = 5382.4598 1-4 NB = 1827.4538 1-4 EEL = 24391.4330 VDWAALS = 29427.5461 EELEC = -311495.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 132949.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195656.7595 EKtot = 49963.1823 EPtot = -245619.9419 BOND = 1337.6314 ANGLE = 3723.9896 DIHED = 5406.5652 1-4 NB = 1838.1103 1-4 EEL = 24481.4925 VDWAALS = 29839.8263 EELEC = -312247.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 132950.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195657.6726 EKtot = 49787.7293 EPtot = -245445.4019 BOND = 1369.4007 ANGLE = 3750.1069 DIHED = 5420.9505 1-4 NB = 1773.7163 1-4 EEL = 24443.1099 VDWAALS = 29623.0717 EELEC = -311825.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 132951.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195656.9656 EKtot = 49774.9189 EPtot = -245431.8845 BOND = 1404.1759 ANGLE = 3774.1444 DIHED = 5394.3718 1-4 NB = 1811.0755 1-4 EEL = 24421.8891 VDWAALS = 29979.5249 EELEC = -312217.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 132952.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195656.7926 EKtot = 49730.5070 EPtot = -245387.2996 BOND = 1403.8210 ANGLE = 3727.3667 DIHED = 5389.5185 1-4 NB = 1788.8938 1-4 EEL = 24378.0556 VDWAALS = 29720.2314 EELEC = -311795.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 132953.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195658.1467 EKtot = 50045.8588 EPtot = -245704.0055 BOND = 1354.4268 ANGLE = 3696.9376 DIHED = 5386.2004 1-4 NB = 1780.3785 1-4 EEL = 24362.9764 VDWAALS = 30064.1934 EELEC = -312349.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 132954.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195656.1465 EKtot = 49788.9525 EPtot = -245445.0990 BOND = 1397.3051 ANGLE = 3648.6262 DIHED = 5389.7302 1-4 NB = 1782.3461 1-4 EEL = 24419.5436 VDWAALS = 29697.0457 EELEC = -311779.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 132955.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195657.7688 EKtot = 49762.5100 EPtot = -245420.2788 BOND = 1335.6860 ANGLE = 3670.8150 DIHED = 5439.3722 1-4 NB = 1803.4185 1-4 EEL = 24418.9123 VDWAALS = 29834.5354 EELEC = -311923.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 132956.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195657.4710 EKtot = 50003.6031 EPtot = -245661.0741 BOND = 1404.5104 ANGLE = 3652.1627 DIHED = 5361.7686 1-4 NB = 1771.4644 1-4 EEL = 24350.7259 VDWAALS = 30128.6248 EELEC = -312330.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 132957.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195656.3058 EKtot = 49753.6834 EPtot = -245409.9893 BOND = 1399.7351 ANGLE = 3670.4669 DIHED = 5414.4850 1-4 NB = 1791.9244 1-4 EEL = 24375.8689 VDWAALS = 29305.2480 EELEC = -311367.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 132958.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195656.8601 EKtot = 49857.7417 EPtot = -245514.6018 BOND = 1407.0522 ANGLE = 3655.0812 DIHED = 5417.5615 1-4 NB = 1795.6216 1-4 EEL = 24440.1735 VDWAALS = 30416.6792 EELEC = -312646.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 132959.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195658.3699 EKtot = 49933.0755 EPtot = -245591.4453 BOND = 1350.7296 ANGLE = 3724.8256 DIHED = 5428.4217 1-4 NB = 1811.9265 1-4 EEL = 24450.1365 VDWAALS = 29425.2386 EELEC = -311782.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 132960.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195656.2521 EKtot = 50089.9147 EPtot = -245746.1667 BOND = 1365.7932 ANGLE = 3723.3445 DIHED = 5402.1343 1-4 NB = 1808.7726 1-4 EEL = 24423.0101 VDWAALS = 29657.3879 EELEC = -312126.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 132961.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195656.3945 EKtot = 49929.6345 EPtot = -245586.0290 BOND = 1375.0264 ANGLE = 3640.0302 DIHED = 5417.0426 1-4 NB = 1795.1295 1-4 EEL = 24471.8938 VDWAALS = 29772.6105 EELEC = -312057.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 132962.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195657.5252 EKtot = 49892.2983 EPtot = -245549.8235 BOND = 1407.2276 ANGLE = 3735.7175 DIHED = 5398.4442 1-4 NB = 1803.6329 1-4 EEL = 24445.2114 VDWAALS = 30125.0564 EELEC = -312465.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 132963.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195657.0862 EKtot = 49850.9375 EPtot = -245508.0236 BOND = 1397.1985 ANGLE = 3741.4370 DIHED = 5418.1109 1-4 NB = 1806.0456 1-4 EEL = 24412.1767 VDWAALS = 29841.9867 EELEC = -312124.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 132964.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195657.1701 EKtot = 49972.0647 EPtot = -245629.2348 BOND = 1384.7578 ANGLE = 3712.1638 DIHED = 5412.9571 1-4 NB = 1781.1331 1-4 EEL = 24423.2851 VDWAALS = 30230.1274 EELEC = -312573.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 132965.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -195656.5306 EKtot = 49623.9778 EPtot = -245280.5084 BOND = 1371.8193 ANGLE = 3704.9000 DIHED = 5407.7522 1-4 NB = 1784.2199 1-4 EEL = 24495.6954 VDWAALS = 29742.1381 EELEC = -311787.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 132966.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195656.9351 EKtot = 49601.5512 EPtot = -245258.4863 BOND = 1412.8013 ANGLE = 3668.5010 DIHED = 5417.3997 1-4 NB = 1815.7865 1-4 EEL = 24401.0798 VDWAALS = 29940.8745 EELEC = -311914.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 132967.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195656.2597 EKtot = 49794.7534 EPtot = -245451.0131 BOND = 1431.9968 ANGLE = 3735.2071 DIHED = 5423.8130 1-4 NB = 1779.5068 1-4 EEL = 24348.3108 VDWAALS = 29788.5309 EELEC = -311958.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 132968.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195656.4558 EKtot = 49976.1243 EPtot = -245632.5801 BOND = 1395.1124 ANGLE = 3770.5923 DIHED = 5464.6487 1-4 NB = 1815.5214 1-4 EEL = 24455.9741 VDWAALS = 29844.0522 EELEC = -312378.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 132969.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195656.7088 EKtot = 49730.5336 EPtot = -245387.2425 BOND = 1341.0131 ANGLE = 3721.4694 DIHED = 5378.4281 1-4 NB = 1812.7633 1-4 EEL = 24484.9106 VDWAALS = 29736.4442 EELEC = -311862.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 132970.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195658.2444 EKtot = 49950.1531 EPtot = -245608.3975 BOND = 1341.1425 ANGLE = 3654.2985 DIHED = 5396.2825 1-4 NB = 1766.3884 1-4 EEL = 24431.1208 VDWAALS = 30508.7657 EELEC = -312706.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 132971.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195656.6778 EKtot = 49808.9353 EPtot = -245465.6131 BOND = 1477.4684 ANGLE = 3721.5016 DIHED = 5379.1442 1-4 NB = 1742.4792 1-4 EEL = 24327.5452 VDWAALS = 29831.0743 EELEC = -311944.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 132972.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195658.5556 EKtot = 49869.5830 EPtot = -245528.1386 BOND = 1313.9074 ANGLE = 3669.6974 DIHED = 5420.8119 1-4 NB = 1791.9632 1-4 EEL = 24480.5595 VDWAALS = 29938.8616 EELEC = -312143.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 132973.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195657.0393 EKtot = 49965.7828 EPtot = -245622.8220 BOND = 1431.3990 ANGLE = 3703.4203 DIHED = 5418.2422 1-4 NB = 1785.0720 1-4 EEL = 24440.0845 VDWAALS = 30051.6040 EELEC = -312452.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 132974.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195656.2474 EKtot = 49744.8143 EPtot = -245401.0617 BOND = 1393.1830 ANGLE = 3746.5831 DIHED = 5410.8711 1-4 NB = 1785.8958 1-4 EEL = 24433.0196 VDWAALS = 29756.3450 EELEC = -311926.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 132975.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195657.7530 EKtot = 50068.9928 EPtot = -245726.7458 BOND = 1420.5096 ANGLE = 3697.7477 DIHED = 5366.0507 1-4 NB = 1800.3381 1-4 EEL = 24423.2112 VDWAALS = 30241.5557 EELEC = -312676.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 132976.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195655.8153 EKtot = 49833.9616 EPtot = -245489.7769 BOND = 1397.2876 ANGLE = 3738.4448 DIHED = 5402.3785 1-4 NB = 1788.4510 1-4 EEL = 24421.7108 VDWAALS = 29914.1037 EELEC = -312152.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 132977.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195657.2373 EKtot = 49927.8244 EPtot = -245585.0617 BOND = 1374.8591 ANGLE = 3766.7073 DIHED = 5357.6673 1-4 NB = 1818.4532 1-4 EEL = 24463.5660 VDWAALS = 30030.3784 EELEC = -312396.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 132978.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195656.8686 EKtot = 49838.4659 EPtot = -245495.3344 BOND = 1410.9739 ANGLE = 3750.6097 DIHED = 5397.1585 1-4 NB = 1788.9168 1-4 EEL = 24430.0032 VDWAALS = 29560.9632 EELEC = -311833.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 132979.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195657.1873 EKtot = 49675.4659 EPtot = -245332.6532 BOND = 1394.9353 ANGLE = 3704.8443 DIHED = 5441.4467 1-4 NB = 1803.4038 1-4 EEL = 24431.5639 VDWAALS = 29907.5391 EELEC = -312016.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 132980.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195656.1933 EKtot = 49849.4154 EPtot = -245505.6087 BOND = 1407.3483 ANGLE = 3724.2902 DIHED = 5405.7867 1-4 NB = 1827.5337 1-4 EEL = 24389.7142 VDWAALS = 29632.3933 EELEC = -311892.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 132981.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195657.1410 EKtot = 50067.1054 EPtot = -245724.2464 BOND = 1403.9300 ANGLE = 3650.7010 DIHED = 5348.3364 1-4 NB = 1808.3676 1-4 EEL = 24419.0119 VDWAALS = 29869.8441 EELEC = -312224.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 132982.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195655.8580 EKtot = 49965.0791 EPtot = -245620.9371 BOND = 1447.3742 ANGLE = 3701.6329 DIHED = 5419.6185 1-4 NB = 1774.2405 1-4 EEL = 24364.6519 VDWAALS = 29598.8987 EELEC = -311927.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 132983.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195656.7745 EKtot = 49959.5370 EPtot = -245616.3115 BOND = 1421.7655 ANGLE = 3709.0375 DIHED = 5382.6120 1-4 NB = 1755.6347 1-4 EEL = 24367.4469 VDWAALS = 30463.1051 EELEC = -312715.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 132984.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -195657.1226 EKtot = 49569.9889 EPtot = -245227.1115 BOND = 1395.7134 ANGLE = 3748.4901 DIHED = 5384.8010 1-4 NB = 1822.3948 1-4 EEL = 24461.7565 VDWAALS = 30065.4208 EELEC = -312105.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 132985.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195656.8883 EKtot = 49904.1136 EPtot = -245561.0019 BOND = 1426.7573 ANGLE = 3687.2732 DIHED = 5380.8510 1-4 NB = 1770.7527 1-4 EEL = 24387.4908 VDWAALS = 29468.6601 EELEC = -311682.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 132986.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195655.8507 EKtot = 49655.2354 EPtot = -245311.0861 BOND = 1378.1491 ANGLE = 3798.4150 DIHED = 5418.5270 1-4 NB = 1793.2276 1-4 EEL = 24410.8100 VDWAALS = 30030.4334 EELEC = -312140.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 132987.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195657.1916 EKtot = 49953.1835 EPtot = -245610.3752 BOND = 1426.9117 ANGLE = 3650.3390 DIHED = 5411.6382 1-4 NB = 1817.6320 1-4 EEL = 24413.3320 VDWAALS = 30046.3991 EELEC = -312376.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 132988.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195657.3948 EKtot = 49841.4038 EPtot = -245498.7985 BOND = 1398.0101 ANGLE = 3752.2989 DIHED = 5390.0729 1-4 NB = 1772.3845 1-4 EEL = 24326.8318 VDWAALS = 30154.9208 EELEC = -312293.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 132989.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195657.9510 EKtot = 50079.1055 EPtot = -245737.0565 BOND = 1413.3311 ANGLE = 3724.4780 DIHED = 5371.3955 1-4 NB = 1785.2061 1-4 EEL = 24459.5994 VDWAALS = 29993.8438 EELEC = -312484.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 132990.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195657.5688 EKtot = 49625.3263 EPtot = -245282.8951 BOND = 1427.0810 ANGLE = 3697.2876 DIHED = 5400.0558 1-4 NB = 1788.1773 1-4 EEL = 24368.9853 VDWAALS = 29386.5485 EELEC = -311351.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 132991.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195659.3762 EKtot = 49916.6754 EPtot = -245576.0515 BOND = 1375.3529 ANGLE = 3670.0276 DIHED = 5394.2531 1-4 NB = 1779.4410 1-4 EEL = 24345.1439 VDWAALS = 29633.7701 EELEC = -311774.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 132992.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195657.8182 EKtot = 49645.9453 EPtot = -245303.7635 BOND = 1381.4047 ANGLE = 3603.1167 DIHED = 5389.4819 1-4 NB = 1801.1759 1-4 EEL = 24438.7574 VDWAALS = 29748.2676 EELEC = -311665.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 132993.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195656.8263 EKtot = 50045.0989 EPtot = -245701.9253 BOND = 1397.4205 ANGLE = 3605.5411 DIHED = 5410.2031 1-4 NB = 1800.7933 1-4 EEL = 24413.5772 VDWAALS = 30007.6845 EELEC = -312337.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 132994.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195659.0559 EKtot = 49973.2667 EPtot = -245632.3225 BOND = 1419.3899 ANGLE = 3640.3658 DIHED = 5407.3649 1-4 NB = 1782.1903 1-4 EEL = 24435.2207 VDWAALS = 29923.4823 EELEC = -312240.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 132995.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195657.5224 EKtot = 49870.2915 EPtot = -245527.8139 BOND = 1382.5915 ANGLE = 3701.1725 DIHED = 5420.9970 1-4 NB = 1792.6533 1-4 EEL = 24418.7607 VDWAALS = 29784.8062 EELEC = -312028.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 132996.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195656.7943 EKtot = 50021.7160 EPtot = -245678.5103 BOND = 1444.0485 ANGLE = 3657.6723 DIHED = 5400.5531 1-4 NB = 1801.2510 1-4 EEL = 24357.5084 VDWAALS = 29816.1565 EELEC = -312155.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 132997.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -195656.8882 EKtot = 49611.8798 EPtot = -245268.7680 BOND = 1433.1957 ANGLE = 3636.1809 DIHED = 5394.0205 1-4 NB = 1789.9394 1-4 EEL = 24398.9345 VDWAALS = 29435.7735 EELEC = -311356.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 132998.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195656.5303 EKtot = 49869.2245 EPtot = -245525.7547 BOND = 1395.0127 ANGLE = 3690.5169 DIHED = 5379.9287 1-4 NB = 1763.1750 1-4 EEL = 24376.9243 VDWAALS = 29918.4175 EELEC = -312049.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 132999.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195657.6352 EKtot = 50020.0827 EPtot = -245677.7179 BOND = 1327.0981 ANGLE = 3746.3451 DIHED = 5400.7585 1-4 NB = 1802.4651 1-4 EEL = 24432.3818 VDWAALS = 29719.2501 EELEC = -312106.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 133000.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195657.9166 EKtot = 49857.1557 EPtot = -245515.0723 BOND = 1395.0539 ANGLE = 3673.6320 DIHED = 5390.0420 1-4 NB = 1784.7425 1-4 EEL = 24420.8463 VDWAALS = 30170.4012 EELEC = -312349.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 133001.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195657.7627 EKtot = 49769.2637 EPtot = -245427.0264 BOND = 1389.8715 ANGLE = 3715.7075 DIHED = 5372.2468 1-4 NB = 1775.1963 1-4 EEL = 24421.2094 VDWAALS = 30440.3852 EELEC = -312541.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 133002.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195658.5941 EKtot = 50047.6788 EPtot = -245706.2729 BOND = 1372.4309 ANGLE = 3617.8780 DIHED = 5393.6856 1-4 NB = 1809.1854 1-4 EEL = 24408.7327 VDWAALS = 29991.1510 EELEC = -312299.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 133003.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195656.9024 EKtot = 49854.2880 EPtot = -245511.1904 BOND = 1385.8381 ANGLE = 3638.7330 DIHED = 5406.6774 1-4 NB = 1773.6866 1-4 EEL = 24444.6474 VDWAALS = 29559.6043 EELEC = -311720.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 133004.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195657.9029 EKtot = 49757.0117 EPtot = -245414.9146 BOND = 1408.1889 ANGLE = 3701.9210 DIHED = 5397.6443 1-4 NB = 1769.3243 1-4 EEL = 24336.1449 VDWAALS = 29668.2500 EELEC = -311696.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 133005.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195657.5335 EKtot = 49903.9755 EPtot = -245561.5090 BOND = 1418.0504 ANGLE = 3671.0943 DIHED = 5427.7069 1-4 NB = 1761.6207 1-4 EEL = 24387.4793 VDWAALS = 29892.0910 EELEC = -312119.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 133006.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195657.1173 EKtot = 49640.3536 EPtot = -245297.4709 BOND = 1413.0846 ANGLE = 3669.1063 DIHED = 5419.0158 1-4 NB = 1834.8349 1-4 EEL = 24452.4523 VDWAALS = 29856.6740 EELEC = -311942.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 133007.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195656.6846 EKtot = 49655.3638 EPtot = -245312.0484 BOND = 1428.5216 ANGLE = 3641.7099 DIHED = 5407.3379 1-4 NB = 1803.6628 1-4 EEL = 24431.8212 VDWAALS = 29686.9905 EELEC = -311712.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 133008.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195656.7400 EKtot = 49832.3330 EPtot = -245489.0730 BOND = 1369.3339 ANGLE = 3750.7773 DIHED = 5410.7728 1-4 NB = 1785.7130 1-4 EEL = 24402.5424 VDWAALS = 30254.0300 EELEC = -312462.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 133009.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195657.0631 EKtot = 49726.0121 EPtot = -245383.0752 BOND = 1431.5852 ANGLE = 3660.1275 DIHED = 5398.9188 1-4 NB = 1783.3039 1-4 EEL = 24399.9158 VDWAALS = 29767.5050 EELEC = -311824.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 133010.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195657.2803 EKtot = 49837.1117 EPtot = -245494.3919 BOND = 1407.4621 ANGLE = 3615.5676 DIHED = 5407.7279 1-4 NB = 1817.3984 1-4 EEL = 24481.7341 VDWAALS = 29766.7834 EELEC = -311991.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 133011.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195657.5263 EKtot = 49886.2431 EPtot = -245543.7694 BOND = 1314.3884 ANGLE = 3741.2157 DIHED = 5369.9509 1-4 NB = 1804.7555 1-4 EEL = 24409.9608 VDWAALS = 30168.2207 EELEC = -312352.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 133012.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195657.6300 EKtot = 49898.8707 EPtot = -245556.5007 BOND = 1351.4584 ANGLE = 3614.8196 DIHED = 5417.7007 1-4 NB = 1782.9045 1-4 EEL = 24401.8901 VDWAALS = 29909.7084 EELEC = -312034.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 133013.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195656.8555 EKtot = 49754.3917 EPtot = -245411.2472 BOND = 1405.1637 ANGLE = 3636.6464 DIHED = 5365.8015 1-4 NB = 1787.0380 1-4 EEL = 24443.4199 VDWAALS = 29498.9817 EELEC = -311548.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 133014.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195657.8550 EKtot = 49916.4004 EPtot = -245574.2555 BOND = 1367.5377 ANGLE = 3648.7571 DIHED = 5408.4187 1-4 NB = 1798.1415 1-4 EEL = 24397.7176 VDWAALS = 29624.1385 EELEC = -311818.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 133015.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195657.4667 EKtot = 49880.9895 EPtot = -245538.4561 BOND = 1384.9378 ANGLE = 3558.2230 DIHED = 5428.4463 1-4 NB = 1830.4830 1-4 EEL = 24431.2151 VDWAALS = 29514.4543 EELEC = -311686.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 133016.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195658.2097 EKtot = 49785.9918 EPtot = -245444.2015 BOND = 1354.9782 ANGLE = 3690.8982 DIHED = 5417.4793 1-4 NB = 1782.0840 1-4 EEL = 24372.2028 VDWAALS = 29569.0332 EELEC = -311630.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 133017.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -195656.4109 EKtot = 49578.6415 EPtot = -245235.0525 BOND = 1376.6034 ANGLE = 3714.8963 DIHED = 5401.7598 1-4 NB = 1774.3957 1-4 EEL = 24363.6214 VDWAALS = 29523.6179 EELEC = -311389.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 133018.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195657.3824 EKtot = 49947.6721 EPtot = -245605.0545 BOND = 1335.8094 ANGLE = 3696.6571 DIHED = 5390.9742 1-4 NB = 1799.7584 1-4 EEL = 24416.6859 VDWAALS = 30059.0242 EELEC = -312303.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 133019.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195658.1730 EKtot = 49868.4995 EPtot = -245526.6725 BOND = 1371.6971 ANGLE = 3611.4314 DIHED = 5403.1273 1-4 NB = 1798.8512 1-4 EEL = 24426.8805 VDWAALS = 30040.2535 EELEC = -312178.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 133020.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195658.0057 EKtot = 49738.9855 EPtot = -245396.9912 BOND = 1367.7764 ANGLE = 3642.7310 DIHED = 5357.2498 1-4 NB = 1779.3154 1-4 EEL = 24422.2107 VDWAALS = 29797.0095 EELEC = -311763.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 133021.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -195658.7985 EKtot = 50153.7994 EPtot = -245812.5979 BOND = 1315.0760 ANGLE = 3665.8433 DIHED = 5388.2547 1-4 NB = 1789.8699 1-4 EEL = 24411.6489 VDWAALS = 29951.0992 EELEC = -312334.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 133022.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195656.7950 EKtot = 49854.0872 EPtot = -245510.8822 BOND = 1385.3674 ANGLE = 3626.1374 DIHED = 5392.4076 1-4 NB = 1775.6582 1-4 EEL = 24417.3739 VDWAALS = 29463.5516 EELEC = -311571.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 133023.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195656.9132 EKtot = 49834.8114 EPtot = -245491.7246 BOND = 1415.1040 ANGLE = 3707.5664 DIHED = 5374.7279 1-4 NB = 1802.0036 1-4 EEL = 24356.5864 VDWAALS = 30358.2588 EELEC = -312505.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 133024.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195658.0663 EKtot = 49826.9623 EPtot = -245485.0286 BOND = 1378.7980 ANGLE = 3678.5991 DIHED = 5405.1012 1-4 NB = 1784.8624 1-4 EEL = 24406.7135 VDWAALS = 29909.2623 EELEC = -312048.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 133025.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195657.7312 EKtot = 49870.5710 EPtot = -245528.3022 BOND = 1410.7020 ANGLE = 3669.3431 DIHED = 5396.9476 1-4 NB = 1770.2583 1-4 EEL = 24368.3636 VDWAALS = 29887.9698 EELEC = -312031.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 133026.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195657.1457 EKtot = 49886.3051 EPtot = -245543.4509 BOND = 1388.7181 ANGLE = 3652.3504 DIHED = 5427.1560 1-4 NB = 1825.1552 1-4 EEL = 24381.9773 VDWAALS = 29708.2335 EELEC = -311927.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 133027.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195657.1063 EKtot = 49820.7061 EPtot = -245477.8124 BOND = 1368.3036 ANGLE = 3664.3143 DIHED = 5440.4769 1-4 NB = 1797.8792 1-4 EEL = 24406.1710 VDWAALS = 29693.1703 EELEC = -311848.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 133028.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195656.7912 EKtot = 50048.2334 EPtot = -245705.0246 BOND = 1395.4108 ANGLE = 3667.8729 DIHED = 5396.6647 1-4 NB = 1794.6676 1-4 EEL = 24422.4276 VDWAALS = 30045.2333 EELEC = -312427.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 133029.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195656.1271 EKtot = 49815.6460 EPtot = -245471.7731 BOND = 1373.7239 ANGLE = 3717.0050 DIHED = 5414.5150 1-4 NB = 1788.5604 1-4 EEL = 24386.2480 VDWAALS = 29895.5402 EELEC = -312047.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 133030.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195657.8798 EKtot = 49796.9599 EPtot = -245454.8398 BOND = 1361.6944 ANGLE = 3632.5628 DIHED = 5374.5612 1-4 NB = 1823.8011 1-4 EEL = 24473.5839 VDWAALS = 29954.4969 EELEC = -312075.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 133031.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195658.1531 EKtot = 49729.9546 EPtot = -245388.1077 BOND = 1356.1801 ANGLE = 3666.1873 DIHED = 5369.6410 1-4 NB = 1788.8315 1-4 EEL = 24444.3969 VDWAALS = 30211.2159 EELEC = -312224.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 133032.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195657.5426 EKtot = 49943.8871 EPtot = -245601.4297 BOND = 1374.9627 ANGLE = 3668.2408 DIHED = 5394.0009 1-4 NB = 1792.3986 1-4 EEL = 24390.8242 VDWAALS = 30081.6849 EELEC = -312303.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 133033.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195656.6006 EKtot = 50020.6609 EPtot = -245677.2615 BOND = 1403.7960 ANGLE = 3755.0212 DIHED = 5435.5319 1-4 NB = 1770.5832 1-4 EEL = 24362.1817 VDWAALS = 30099.8023 EELEC = -312504.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 133034.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195657.6662 EKtot = 49866.0573 EPtot = -245523.7235 BOND = 1328.7745 ANGLE = 3714.2138 DIHED = 5413.8703 1-4 NB = 1787.0376 1-4 EEL = 24353.4230 VDWAALS = 29691.0654 EELEC = -311812.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 133035.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195656.7785 EKtot = 50134.8113 EPtot = -245791.5898 BOND = 1343.4331 ANGLE = 3738.6709 DIHED = 5425.3125 1-4 NB = 1791.0109 1-4 EEL = 24372.9568 VDWAALS = 30222.8762 EELEC = -312685.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 133036.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195656.2413 EKtot = 49916.5979 EPtot = -245572.8393 BOND = 1379.0223 ANGLE = 3628.9759 DIHED = 5373.2310 1-4 NB = 1835.0037 1-4 EEL = 24421.4824 VDWAALS = 29661.3385 EELEC = -311871.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 133037.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195656.5443 EKtot = 49831.5722 EPtot = -245488.1164 BOND = 1412.4233 ANGLE = 3720.1880 DIHED = 5386.4053 1-4 NB = 1791.5673 1-4 EEL = 24345.2856 VDWAALS = 29711.0580 EELEC = -311855.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 133038.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195656.6093 EKtot = 49675.1922 EPtot = -245331.8015 BOND = 1332.2196 ANGLE = 3689.0227 DIHED = 5386.9876 1-4 NB = 1820.6829 1-4 EEL = 24355.9283 VDWAALS = 29907.7103 EELEC = -311824.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 133039.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195658.0511 EKtot = 49862.3107 EPtot = -245520.3618 BOND = 1362.0546 ANGLE = 3711.1753 DIHED = 5395.9403 1-4 NB = 1772.9297 1-4 EEL = 24433.3297 VDWAALS = 29973.6705 EELEC = -312169.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 133040.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195656.0527 EKtot = 49885.0374 EPtot = -245541.0902 BOND = 1405.1828 ANGLE = 3758.2393 DIHED = 5379.9279 1-4 NB = 1776.6031 1-4 EEL = 24373.0900 VDWAALS = 29833.3480 EELEC = -312067.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 133041.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195657.2255 EKtot = 49947.9813 EPtot = -245605.2068 BOND = 1384.7201 ANGLE = 3737.5920 DIHED = 5425.8389 1-4 NB = 1787.6108 1-4 EEL = 24327.2478 VDWAALS = 29818.3650 EELEC = -312086.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 133042.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195657.0147 EKtot = 49806.8306 EPtot = -245463.8452 BOND = 1436.1346 ANGLE = 3700.8242 DIHED = 5396.5971 1-4 NB = 1762.0281 1-4 EEL = 24298.9005 VDWAALS = 29369.2881 EELEC = -311427.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 133043.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195657.6323 EKtot = 49961.5630 EPtot = -245619.1953 BOND = 1390.4056 ANGLE = 3670.8650 DIHED = 5403.3129 1-4 NB = 1800.6754 1-4 EEL = 24437.5689 VDWAALS = 29856.2474 EELEC = -312178.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 133044.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195656.7811 EKtot = 49864.4225 EPtot = -245521.2036 BOND = 1387.8401 ANGLE = 3748.5173 DIHED = 5402.0285 1-4 NB = 1791.9161 1-4 EEL = 24319.0692 VDWAALS = 29541.7848 EELEC = -311712.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 133045.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195657.6072 EKtot = 50127.3460 EPtot = -245784.9533 BOND = 1367.9731 ANGLE = 3775.2513 DIHED = 5408.4978 1-4 NB = 1787.5001 1-4 EEL = 24386.8590 VDWAALS = 29672.5123 EELEC = -312183.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 133046.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195656.8714 EKtot = 49937.8696 EPtot = -245594.7410 BOND = 1370.7667 ANGLE = 3722.5889 DIHED = 5461.6898 1-4 NB = 1786.7718 1-4 EEL = 24459.3205 VDWAALS = 29779.9780 EELEC = -312175.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 133047.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195658.4552 EKtot = 49815.9971 EPtot = -245474.4523 BOND = 1432.8431 ANGLE = 3690.9664 DIHED = 5448.9849 1-4 NB = 1796.9596 1-4 EEL = 24419.7870 VDWAALS = 29779.8052 EELEC = -312043.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 133048.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195657.3513 EKtot = 49915.2564 EPtot = -245572.6078 BOND = 1443.6973 ANGLE = 3750.4402 DIHED = 5392.7219 1-4 NB = 1791.9217 1-4 EEL = 24384.8134 VDWAALS = 30313.5993 EELEC = -312649.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 133049.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195655.9475 EKtot = 49802.0246 EPtot = -245457.9721 BOND = 1367.9893 ANGLE = 3762.7332 DIHED = 5432.4377 1-4 NB = 1791.7093 1-4 EEL = 24427.8105 VDWAALS = 29847.2986 EELEC = -312087.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 133050.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195656.7927 EKtot = 49826.0319 EPtot = -245482.8246 BOND = 1439.9525 ANGLE = 3756.0470 DIHED = 5353.2000 1-4 NB = 1785.4003 1-4 EEL = 24423.5386 VDWAALS = 29852.0061 EELEC = -312092.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 133050.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195657.4512 EKtot = 49869.1998 EPtot = -245526.6510 BOND = 1397.6388 ANGLE = 3702.2024 DIHED = 5403.7125 1-4 NB = 1791.2220 1-4 EEL = 24389.5304 VDWAALS = 29885.6552 EELEC = -312096.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 133050.000 TEMP(K) = 0.87 PRESS = 0.0 Etot = 0.9267 EKtot = 143.0481 EPtot = 143.3202 BOND = 30.9332 ANGLE = 45.6339 DIHED = 24.6053 1-4 NB = 18.9286 1-4 EEL = 45.3745 VDWAALS = 242.1067 EELEC = 302.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0060 Ewald error estimate: 0.5846E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7834.04 36.40 | Nonbond 13179.04 61.23 | Bond 3.47 0.02 | Angle 33.65 0.16 | Dihedral 131.83 0.61 | Shake 108.42 0.50 | RunMD 231.88 1.08 | Other 1.05 0.00 | ------------------------------ | Total 21523.38 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 478.48 2.22 | Build List 572.12 2.66 | --------------------------------- | Total 1050.60 4.88 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7311.22 33.97 | Exclude Masked 163.33 0.76 | Other 766.46 3.56 | --------------------------------- | Total 8241.01 38.29 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 211.19 0.98 | Grid Charges 189.70 0.88 | Scalar Sum 960.94 4.46 | Gradient Sum 287.82 1.34 | FFT 2199.80 10.22 | --------------------------------- | Total 3849.45 17.88 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.15 0.12 | Image Reassign 11.35 0.05 | FFT Reassign 0.04 0.00 | ------------------------------------ | Total 37.54 0.17 | Master Setup CPU time: 0.72 seconds | Master NonSetup CPU time: 22620.49 seconds | Master Total CPU time: 22621.20 seconds 6.28 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 22742 seconds | Master Total wall time: 22743 seconds 6.32 hours