------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/01/2009 at 14:16:46 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod141.out | INPCRD: 121_1XCK_chainA_apo_prod140.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod141.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod141.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 =140050.000 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) = 140051.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195650.8589 EKtot = 49791.0654 EPtot = -245441.9243 BOND = 1425.2581 ANGLE = 3693.7684 DIHED = 5413.6022 1-4 NB = 1823.3460 1-4 EEL = 24465.7340 VDWAALS = 29811.2661 EELEC = -312074.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 140052.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195651.8552 EKtot = 49907.7531 EPtot = -245559.6083 BOND = 1398.3956 ANGLE = 3757.8902 DIHED = 5411.2779 1-4 NB = 1783.6678 1-4 EEL = 24395.7981 VDWAALS = 30059.0907 EELEC = -312365.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 140053.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195650.3314 EKtot = 49931.2131 EPtot = -245581.5445 BOND = 1415.5540 ANGLE = 3751.4262 DIHED = 5383.3649 1-4 NB = 1802.3741 1-4 EEL = 24466.8221 VDWAALS = 29857.8308 EELEC = -312258.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 140054.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195651.8652 EKtot = 49696.9084 EPtot = -245348.7737 BOND = 1380.7600 ANGLE = 3732.8181 DIHED = 5418.6510 1-4 NB = 1803.2061 1-4 EEL = 24483.6890 VDWAALS = 29785.5120 EELEC = -311953.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 140055.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195649.4790 EKtot = 49747.0032 EPtot = -245396.4822 BOND = 1383.1836 ANGLE = 3698.9330 DIHED = 5400.5709 1-4 NB = 1827.6635 1-4 EEL = 24449.9040 VDWAALS = 29827.9851 EELEC = -311984.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 140056.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195650.6528 EKtot = 49879.8991 EPtot = -245530.5520 BOND = 1411.1762 ANGLE = 3704.6684 DIHED = 5388.2978 1-4 NB = 1791.8759 1-4 EEL = 24477.2614 VDWAALS = 30019.0236 EELEC = -312322.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 140057.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195650.4721 EKtot = 50006.9062 EPtot = -245657.3782 BOND = 1403.8979 ANGLE = 3665.9049 DIHED = 5417.9363 1-4 NB = 1828.6683 1-4 EEL = 24404.4754 VDWAALS = 30240.9427 EELEC = -312619.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 140058.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195650.6584 EKtot = 49970.2973 EPtot = -245620.9557 BOND = 1395.9735 ANGLE = 3751.4163 DIHED = 5439.9790 1-4 NB = 1798.7749 1-4 EEL = 24439.4517 VDWAALS = 30283.0836 EELEC = -312729.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 140059.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195651.2120 EKtot = 49969.0775 EPtot = -245620.2895 BOND = 1450.3196 ANGLE = 3693.9584 DIHED = 5422.6493 1-4 NB = 1772.2162 1-4 EEL = 24404.2829 VDWAALS = 29641.9430 EELEC = -312005.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 140060.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195650.0863 EKtot = 49820.2053 EPtot = -245470.2915 BOND = 1414.6242 ANGLE = 3709.4506 DIHED = 5430.7768 1-4 NB = 1789.7366 1-4 EEL = 24400.4045 VDWAALS = 29667.4459 EELEC = -311882.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 140061.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195650.7281 EKtot = 49692.0573 EPtot = -245342.7854 BOND = 1360.1924 ANGLE = 3690.0311 DIHED = 5428.1716 1-4 NB = 1807.4140 1-4 EEL = 24451.8791 VDWAALS = 29330.9716 EELEC = -311411.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 140062.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195648.9284 EKtot = 49819.7493 EPtot = -245468.6777 BOND = 1359.5253 ANGLE = 3756.9103 DIHED = 5393.5598 1-4 NB = 1819.2736 1-4 EEL = 24408.8166 VDWAALS = 29368.4271 EELEC = -311575.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 140063.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195651.6790 EKtot = 50104.5675 EPtot = -245756.2465 BOND = 1364.7653 ANGLE = 3718.8365 DIHED = 5370.6458 1-4 NB = 1785.8732 1-4 EEL = 24403.2679 VDWAALS = 29426.2702 EELEC = -311825.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 140064.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195652.4514 EKtot = 49969.8093 EPtot = -245622.2607 BOND = 1372.5600 ANGLE = 3717.5428 DIHED = 5393.4524 1-4 NB = 1794.5006 1-4 EEL = 24373.6319 VDWAALS = 29813.7591 EELEC = -312087.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 140065.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195652.3688 EKtot = 49970.4542 EPtot = -245622.8230 BOND = 1365.1481 ANGLE = 3666.0923 DIHED = 5431.5249 1-4 NB = 1785.9267 1-4 EEL = 24391.0282 VDWAALS = 30212.4019 EELEC = -312474.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 140066.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195651.2008 EKtot = 50080.5759 EPtot = -245731.7767 BOND = 1397.6059 ANGLE = 3669.4788 DIHED = 5394.2568 1-4 NB = 1795.2082 1-4 EEL = 24382.2896 VDWAALS = 29408.8071 EELEC = -311779.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 140067.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195649.7394 EKtot = 49823.9094 EPtot = -245473.6488 BOND = 1411.4289 ANGLE = 3742.1617 DIHED = 5379.3765 1-4 NB = 1784.1488 1-4 EEL = 24421.1106 VDWAALS = 29540.5119 EELEC = -311752.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 140068.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195650.5843 EKtot = 49591.2889 EPtot = -245241.8732 BOND = 1412.2116 ANGLE = 3649.6290 DIHED = 5424.6883 1-4 NB = 1795.0518 1-4 EEL = 24452.5553 VDWAALS = 29849.8744 EELEC = -311825.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 140069.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195651.3756 EKtot = 50013.2701 EPtot = -245664.6457 BOND = 1430.4070 ANGLE = 3719.9556 DIHED = 5445.2845 1-4 NB = 1777.0973 1-4 EEL = 24460.2821 VDWAALS = 29783.6067 EELEC = -312281.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 140070.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195651.8992 EKtot = 50030.2739 EPtot = -245682.1731 BOND = 1410.1631 ANGLE = 3741.7338 DIHED = 5421.2742 1-4 NB = 1795.4581 1-4 EEL = 24374.5487 VDWAALS = 30070.4085 EELEC = -312495.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 140071.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195651.1459 EKtot = 49858.2697 EPtot = -245509.4156 BOND = 1351.6574 ANGLE = 3750.1826 DIHED = 5426.3546 1-4 NB = 1783.7968 1-4 EEL = 24426.2993 VDWAALS = 29998.7342 EELEC = -312246.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 140072.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195649.7127 EKtot = 49679.1747 EPtot = -245328.8874 BOND = 1384.3231 ANGLE = 3739.1609 DIHED = 5433.5446 1-4 NB = 1791.1834 1-4 EEL = 24404.9163 VDWAALS = 29904.3851 EELEC = -311986.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 140073.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195652.0793 EKtot = 49896.5199 EPtot = -245548.5992 BOND = 1374.2382 ANGLE = 3681.6020 DIHED = 5435.0588 1-4 NB = 1785.6999 1-4 EEL = 24401.3311 VDWAALS = 29383.4524 EELEC = -311609.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 140074.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195652.0354 EKtot = 49979.8669 EPtot = -245631.9023 BOND = 1357.9842 ANGLE = 3732.8414 DIHED = 5455.2413 1-4 NB = 1805.5045 1-4 EEL = 24373.8140 VDWAALS = 30004.7954 EELEC = -312362.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 140075.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195652.5869 EKtot = 49740.5058 EPtot = -245393.0927 BOND = 1386.1604 ANGLE = 3695.3137 DIHED = 5442.9962 1-4 NB = 1799.4187 1-4 EEL = 24463.2527 VDWAALS = 29673.1678 EELEC = -311853.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 140076.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195649.3849 EKtot = 49687.7496 EPtot = -245337.1346 BOND = 1379.7161 ANGLE = 3836.9963 DIHED = 5463.5661 1-4 NB = 1778.1954 1-4 EEL = 24357.2186 VDWAALS = 29970.8926 EELEC = -312123.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 140077.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195652.9157 EKtot = 50138.5131 EPtot = -245791.4287 BOND = 1368.8233 ANGLE = 3741.8943 DIHED = 5435.6967 1-4 NB = 1827.8190 1-4 EEL = 24382.0541 VDWAALS = 30221.1336 EELEC = -312768.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 140078.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195649.7959 EKtot = 49693.9579 EPtot = -245343.7538 BOND = 1397.3175 ANGLE = 3759.0353 DIHED = 5415.1151 1-4 NB = 1794.0750 1-4 EEL = 24362.2979 VDWAALS = 29506.7894 EELEC = -311578.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 140079.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195652.0566 EKtot = 49770.4106 EPtot = -245422.4672 BOND = 1386.3964 ANGLE = 3677.6727 DIHED = 5412.5654 1-4 NB = 1794.2974 1-4 EEL = 24442.1186 VDWAALS = 29992.6715 EELEC = -312128.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 140080.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195651.0529 EKtot = 49792.4983 EPtot = -245443.5512 BOND = 1400.6450 ANGLE = 3748.0504 DIHED = 5351.6969 1-4 NB = 1775.4316 1-4 EEL = 24434.1180 VDWAALS = 29953.1613 EELEC = -312106.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 140081.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195651.0445 EKtot = 49826.6201 EPtot = -245477.6646 BOND = 1351.2823 ANGLE = 3799.8372 DIHED = 5373.5153 1-4 NB = 1820.0955 1-4 EEL = 24428.6973 VDWAALS = 29979.8444 EELEC = -312230.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 140082.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195652.2376 EKtot = 50195.1524 EPtot = -245847.3900 BOND = 1394.3858 ANGLE = 3709.0049 DIHED = 5369.3123 1-4 NB = 1800.3522 1-4 EEL = 24418.1795 VDWAALS = 29940.8342 EELEC = -312479.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 140083.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195651.2564 EKtot = 49721.4859 EPtot = -245372.7423 BOND = 1383.7866 ANGLE = 3714.1689 DIHED = 5430.5221 1-4 NB = 1796.8983 1-4 EEL = 24370.9403 VDWAALS = 30357.8674 EELEC = -312426.9259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 140084.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195651.8407 EKtot = 49914.8824 EPtot = -245566.7231 BOND = 1379.2583 ANGLE = 3672.1278 DIHED = 5444.5633 1-4 NB = 1821.0642 1-4 EEL = 24377.3765 VDWAALS = 30004.0313 EELEC = -312265.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 140085.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195651.4927 EKtot = 50031.8382 EPtot = -245683.3309 BOND = 1414.6992 ANGLE = 3644.7235 DIHED = 5403.8071 1-4 NB = 1817.0647 1-4 EEL = 24430.7048 VDWAALS = 29885.0284 EELEC = -312279.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 140086.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195651.3848 EKtot = 49760.6033 EPtot = -245411.9881 BOND = 1365.2932 ANGLE = 3703.6350 DIHED = 5400.2380 1-4 NB = 1794.6408 1-4 EEL = 24388.8290 VDWAALS = 29763.5441 EELEC = -311828.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 140087.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195650.8500 EKtot = 50023.5495 EPtot = -245674.3995 BOND = 1451.5762 ANGLE = 3723.3423 DIHED = 5405.4821 1-4 NB = 1761.0993 1-4 EEL = 24394.9066 VDWAALS = 30041.2093 EELEC = -312452.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 140088.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -195649.0649 EKtot = 49569.5373 EPtot = -245218.6022 BOND = 1425.9439 ANGLE = 3779.4328 DIHED = 5386.0041 1-4 NB = 1811.8916 1-4 EEL = 24462.7663 VDWAALS = 29981.5322 EELEC = -312066.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 140089.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195651.2618 EKtot = 49945.3774 EPtot = -245596.6392 BOND = 1429.4995 ANGLE = 3708.2816 DIHED = 5419.2340 1-4 NB = 1804.2559 1-4 EEL = 24411.9394 VDWAALS = 30044.8480 EELEC = -312414.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 140090.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195649.6451 EKtot = 49875.3353 EPtot = -245524.9804 BOND = 1425.8083 ANGLE = 3781.9813 DIHED = 5439.7107 1-4 NB = 1766.1204 1-4 EEL = 24367.9983 VDWAALS = 29632.3307 EELEC = -311938.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 140091.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195649.7779 EKtot = 49901.3015 EPtot = -245551.0793 BOND = 1395.1045 ANGLE = 3815.4916 DIHED = 5439.3259 1-4 NB = 1786.7145 1-4 EEL = 24393.3349 VDWAALS = 29885.8483 EELEC = -312266.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 140092.000 TEMP(K) = 304.59 PRESS = 0.0 Etot = -195650.1997 EKtot = 50226.1776 EPtot = -245876.3773 BOND = 1479.0964 ANGLE = 3708.6974 DIHED = 5433.7484 1-4 NB = 1770.5235 1-4 EEL = 24406.7429 VDWAALS = 30134.0532 EELEC = -312809.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 140093.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195650.5817 EKtot = 49770.7769 EPtot = -245421.3586 BOND = 1410.9816 ANGLE = 3745.3514 DIHED = 5394.0107 1-4 NB = 1778.2838 1-4 EEL = 24377.4990 VDWAALS = 29574.3550 EELEC = -311701.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 140094.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195650.4010 EKtot = 49796.1265 EPtot = -245446.5275 BOND = 1413.8122 ANGLE = 3788.7168 DIHED = 5400.0511 1-4 NB = 1764.2782 1-4 EEL = 24340.6932 VDWAALS = 30259.0762 EELEC = -312413.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 140095.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195651.5853 EKtot = 49785.7558 EPtot = -245437.3410 BOND = 1382.2706 ANGLE = 3758.1778 DIHED = 5458.8871 1-4 NB = 1781.6631 1-4 EEL = 24328.7580 VDWAALS = 29949.4252 EELEC = -312096.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 140096.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195650.7493 EKtot = 50097.5782 EPtot = -245748.3275 BOND = 1365.2598 ANGLE = 3689.1239 DIHED = 5441.1302 1-4 NB = 1802.6006 1-4 EEL = 24396.4370 VDWAALS = 29578.6438 EELEC = -312021.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 140097.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195650.6471 EKtot = 49914.5092 EPtot = -245565.1563 BOND = 1354.1223 ANGLE = 3712.4131 DIHED = 5428.2625 1-4 NB = 1815.1394 1-4 EEL = 24350.0657 VDWAALS = 29827.9147 EELEC = -312053.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 140098.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195650.0375 EKtot = 49887.8547 EPtot = -245537.8921 BOND = 1394.5726 ANGLE = 3713.9719 DIHED = 5405.6451 1-4 NB = 1799.0934 1-4 EEL = 24334.4133 VDWAALS = 30189.8341 EELEC = -312375.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 140099.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195650.4048 EKtot = 49819.6236 EPtot = -245470.0284 BOND = 1447.3656 ANGLE = 3712.6143 DIHED = 5410.4220 1-4 NB = 1809.9620 1-4 EEL = 24359.7958 VDWAALS = 29483.3355 EELEC = -311693.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 140100.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195649.8243 EKtot = 49972.6583 EPtot = -245622.4826 BOND = 1370.8005 ANGLE = 3764.3218 DIHED = 5382.4191 1-4 NB = 1788.3790 1-4 EEL = 24376.6148 VDWAALS = 29671.4479 EELEC = -311976.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 140101.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195651.2706 EKtot = 49786.0436 EPtot = -245437.3141 BOND = 1374.0554 ANGLE = 3767.9097 DIHED = 5423.6168 1-4 NB = 1776.5688 1-4 EEL = 24331.7604 VDWAALS = 29952.2839 EELEC = -312063.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 140102.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195650.9597 EKtot = 49808.7932 EPtot = -245459.7529 BOND = 1400.0922 ANGLE = 3658.0734 DIHED = 5377.5687 1-4 NB = 1833.5832 1-4 EEL = 24485.9962 VDWAALS = 30291.8144 EELEC = -312506.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 140103.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195651.0607 EKtot = 49805.0283 EPtot = -245456.0890 BOND = 1419.7043 ANGLE = 3626.4778 DIHED = 5380.4792 1-4 NB = 1814.3989 1-4 EEL = 24429.2178 VDWAALS = 29772.1413 EELEC = -311898.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 140104.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195651.0745 EKtot = 49834.2063 EPtot = -245485.2808 BOND = 1361.8383 ANGLE = 3712.8522 DIHED = 5397.3739 1-4 NB = 1816.0947 1-4 EEL = 24329.2439 VDWAALS = 29530.3101 EELEC = -311632.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 140105.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195653.3782 EKtot = 49884.0869 EPtot = -245537.4651 BOND = 1385.8783 ANGLE = 3701.9869 DIHED = 5433.3081 1-4 NB = 1776.5735 1-4 EEL = 24411.6255 VDWAALS = 29590.5488 EELEC = -311837.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 140106.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195649.0519 EKtot = 49820.9671 EPtot = -245470.0191 BOND = 1398.6585 ANGLE = 3750.3485 DIHED = 5396.8195 1-4 NB = 1841.8473 1-4 EEL = 24366.5206 VDWAALS = 29930.9403 EELEC = -312155.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 140107.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195651.1935 EKtot = 49951.7941 EPtot = -245602.9877 BOND = 1402.0993 ANGLE = 3741.4477 DIHED = 5384.2785 1-4 NB = 1782.8377 1-4 EEL = 24378.9377 VDWAALS = 29977.2454 EELEC = -312269.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 140108.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195649.6458 EKtot = 49811.5862 EPtot = -245461.2320 BOND = 1404.7588 ANGLE = 3733.7510 DIHED = 5421.9144 1-4 NB = 1745.8750 1-4 EEL = 24352.4990 VDWAALS = 29918.4194 EELEC = -312038.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 140109.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195650.4747 EKtot = 49960.0394 EPtot = -245610.5141 BOND = 1400.3173 ANGLE = 3715.9010 DIHED = 5402.5962 1-4 NB = 1793.6282 1-4 EEL = 24402.9793 VDWAALS = 29593.9904 EELEC = -311919.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 140110.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195650.1803 EKtot = 49745.6382 EPtot = -245395.8184 BOND = 1453.3590 ANGLE = 3732.7267 DIHED = 5404.5615 1-4 NB = 1809.9379 1-4 EEL = 24370.1113 VDWAALS = 30157.9633 EELEC = -312324.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 140111.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195650.5957 EKtot = 49759.1983 EPtot = -245409.7940 BOND = 1435.2336 ANGLE = 3691.3540 DIHED = 5452.4128 1-4 NB = 1809.6014 1-4 EEL = 24406.4860 VDWAALS = 29648.5428 EELEC = -311853.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 140112.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195650.6146 EKtot = 49690.8920 EPtot = -245341.5066 BOND = 1481.9221 ANGLE = 3748.4508 DIHED = 5384.9074 1-4 NB = 1778.0565 1-4 EEL = 24371.1227 VDWAALS = 29949.8094 EELEC = -312055.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 140113.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195650.4565 EKtot = 50039.0246 EPtot = -245689.4811 BOND = 1451.4876 ANGLE = 3773.3955 DIHED = 5448.1868 1-4 NB = 1800.8714 1-4 EEL = 24359.9645 VDWAALS = 29625.2226 EELEC = -312148.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 140114.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195649.8741 EKtot = 49644.1964 EPtot = -245294.0705 BOND = 1456.0433 ANGLE = 3826.2544 DIHED = 5425.8861 1-4 NB = 1774.5988 1-4 EEL = 24345.2482 VDWAALS = 29892.3316 EELEC = -312014.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 140115.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195650.7364 EKtot = 49723.8198 EPtot = -245374.5562 BOND = 1440.2371 ANGLE = 3729.1826 DIHED = 5409.5379 1-4 NB = 1813.2623 1-4 EEL = 24417.2299 VDWAALS = 29921.7026 EELEC = -312105.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 140116.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195650.3679 EKtot = 49945.0275 EPtot = -245595.3954 BOND = 1433.8042 ANGLE = 3698.0930 DIHED = 5423.3997 1-4 NB = 1777.9773 1-4 EEL = 24376.9964 VDWAALS = 30221.2512 EELEC = -312526.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 140117.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195650.2907 EKtot = 49926.7706 EPtot = -245577.0613 BOND = 1423.1785 ANGLE = 3698.8689 DIHED = 5444.0861 1-4 NB = 1787.0364 1-4 EEL = 24414.5906 VDWAALS = 29905.9630 EELEC = -312250.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 140118.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195649.9635 EKtot = 49823.9788 EPtot = -245473.9423 BOND = 1437.0424 ANGLE = 3723.6475 DIHED = 5412.7130 1-4 NB = 1788.5096 1-4 EEL = 24242.1775 VDWAALS = 29340.4020 EELEC = -311418.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 140119.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195650.6548 EKtot = 50074.3540 EPtot = -245725.0088 BOND = 1394.6080 ANGLE = 3720.0143 DIHED = 5441.0047 1-4 NB = 1791.1837 1-4 EEL = 24405.7790 VDWAALS = 29600.7987 EELEC = -312078.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 140120.000 TEMP(K) = 298.78 PRESS = 0.0 Etot = -195648.6177 EKtot = 49268.4283 EPtot = -244917.0460 BOND = 1349.7827 ANGLE = 3715.4431 DIHED = 5410.1800 1-4 NB = 1802.3577 1-4 EEL = 24415.4183 VDWAALS = 29580.4996 EELEC = -311190.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 140121.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195650.7942 EKtot = 49952.7191 EPtot = -245603.5133 BOND = 1369.3249 ANGLE = 3636.7229 DIHED = 5450.9851 1-4 NB = 1797.1653 1-4 EEL = 24411.3086 VDWAALS = 30298.3544 EELEC = -312567.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 140122.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195649.9936 EKtot = 50008.2672 EPtot = -245658.2608 BOND = 1388.5558 ANGLE = 3715.4181 DIHED = 5449.8315 1-4 NB = 1795.3719 1-4 EEL = 24375.5141 VDWAALS = 29827.8847 EELEC = -312210.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 140123.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195649.5015 EKtot = 49763.1209 EPtot = -245412.6224 BOND = 1424.3190 ANGLE = 3739.6905 DIHED = 5432.0313 1-4 NB = 1790.8758 1-4 EEL = 24405.3628 VDWAALS = 29938.5131 EELEC = -312143.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 140124.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195650.9657 EKtot = 49785.4348 EPtot = -245436.4005 BOND = 1380.6825 ANGLE = 3714.5637 DIHED = 5441.5278 1-4 NB = 1819.3697 1-4 EEL = 24442.0418 VDWAALS = 30353.2729 EELEC = -312587.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 140125.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195650.4767 EKtot = 49759.1997 EPtot = -245409.6765 BOND = 1358.8385 ANGLE = 3795.2039 DIHED = 5428.6060 1-4 NB = 1785.6609 1-4 EEL = 24344.4012 VDWAALS = 29687.1196 EELEC = -311809.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 140126.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -195651.3868 EKtot = 49542.0421 EPtot = -245193.4289 BOND = 1389.1830 ANGLE = 3687.2740 DIHED = 5382.2932 1-4 NB = 1770.0661 1-4 EEL = 24396.8499 VDWAALS = 29654.5787 EELEC = -311473.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 140127.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195651.2435 EKtot = 49772.0576 EPtot = -245423.3011 BOND = 1366.5531 ANGLE = 3713.3342 DIHED = 5422.2305 1-4 NB = 1796.4305 1-4 EEL = 24384.0206 VDWAALS = 29758.1114 EELEC = -311863.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 140128.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195651.4610 EKtot = 49720.2942 EPtot = -245371.7551 BOND = 1390.7965 ANGLE = 3745.5417 DIHED = 5394.2547 1-4 NB = 1783.0898 1-4 EEL = 24364.8537 VDWAALS = 29988.1730 EELEC = -312038.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 140129.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195650.6415 EKtot = 49657.0555 EPtot = -245307.6970 BOND = 1428.8771 ANGLE = 3706.1520 DIHED = 5432.5502 1-4 NB = 1782.1505 1-4 EEL = 24406.4071 VDWAALS = 30148.5758 EELEC = -312212.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 140130.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195651.0484 EKtot = 49962.6624 EPtot = -245613.7108 BOND = 1357.1437 ANGLE = 3694.3400 DIHED = 5370.4239 1-4 NB = 1803.9845 1-4 EEL = 24367.5750 VDWAALS = 29886.5970 EELEC = -312093.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 140131.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195648.9818 EKtot = 49660.9025 EPtot = -245309.8843 BOND = 1423.1636 ANGLE = 3685.4171 DIHED = 5373.5663 1-4 NB = 1819.2495 1-4 EEL = 24348.9801 VDWAALS = 30274.9953 EELEC = -312235.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 140132.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195653.0020 EKtot = 49852.2657 EPtot = -245505.2676 BOND = 1360.7041 ANGLE = 3649.3618 DIHED = 5452.3334 1-4 NB = 1820.6581 1-4 EEL = 24426.6910 VDWAALS = 29807.0309 EELEC = -312022.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 140133.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195650.9995 EKtot = 49978.1252 EPtot = -245629.1247 BOND = 1404.5471 ANGLE = 3724.1613 DIHED = 5380.8911 1-4 NB = 1787.1248 1-4 EEL = 24344.5857 VDWAALS = 29848.4069 EELEC = -312118.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 140134.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195650.4303 EKtot = 49666.0148 EPtot = -245316.4451 BOND = 1473.8651 ANGLE = 3699.9637 DIHED = 5397.0369 1-4 NB = 1804.7787 1-4 EEL = 24372.2411 VDWAALS = 29798.1506 EELEC = -311862.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 140135.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195651.1131 EKtot = 49907.3462 EPtot = -245558.4593 BOND = 1372.0022 ANGLE = 3690.0178 DIHED = 5422.2131 1-4 NB = 1812.0910 1-4 EEL = 24440.5271 VDWAALS = 30287.3794 EELEC = -312582.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 140136.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195650.8611 EKtot = 49698.5114 EPtot = -245349.3725 BOND = 1389.8069 ANGLE = 3674.0211 DIHED = 5419.6674 1-4 NB = 1814.6587 1-4 EEL = 24447.4387 VDWAALS = 29944.3150 EELEC = -312039.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 140137.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195652.4418 EKtot = 49890.4619 EPtot = -245542.9037 BOND = 1361.6931 ANGLE = 3672.4101 DIHED = 5391.5790 1-4 NB = 1762.3692 1-4 EEL = 24348.7339 VDWAALS = 29470.0208 EELEC = -311549.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 140138.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195651.0140 EKtot = 49952.3936 EPtot = -245603.4076 BOND = 1335.1439 ANGLE = 3794.4256 DIHED = 5392.0316 1-4 NB = 1796.2969 1-4 EEL = 24377.0810 VDWAALS = 30137.3367 EELEC = -312435.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 140139.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195653.3211 EKtot = 49900.1431 EPtot = -245553.4642 BOND = 1394.8335 ANGLE = 3690.1673 DIHED = 5411.6174 1-4 NB = 1809.3501 1-4 EEL = 24413.6407 VDWAALS = 29903.1694 EELEC = -312176.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 140140.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195650.9849 EKtot = 49897.5469 EPtot = -245548.5318 BOND = 1385.9560 ANGLE = 3713.7928 DIHED = 5428.8680 1-4 NB = 1796.4834 1-4 EEL = 24414.0764 VDWAALS = 30219.3808 EELEC = -312507.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 140141.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -195650.3020 EKtot = 49632.8605 EPtot = -245283.1624 BOND = 1395.7331 ANGLE = 3687.3461 DIHED = 5465.6927 1-4 NB = 1803.1790 1-4 EEL = 24376.2570 VDWAALS = 29733.9302 EELEC = -311745.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 140142.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195650.9144 EKtot = 49594.4313 EPtot = -245245.3457 BOND = 1404.3874 ANGLE = 3700.8787 DIHED = 5429.7170 1-4 NB = 1795.8234 1-4 EEL = 24360.8591 VDWAALS = 29960.9920 EELEC = -311898.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 140143.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195650.4503 EKtot = 49853.1612 EPtot = -245503.6115 BOND = 1409.0289 ANGLE = 3745.1159 DIHED = 5442.6807 1-4 NB = 1800.7068 1-4 EEL = 24293.8874 VDWAALS = 29930.6362 EELEC = -312125.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 140144.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195650.4431 EKtot = 49685.6979 EPtot = -245336.1410 BOND = 1392.1315 ANGLE = 3733.4987 DIHED = 5427.4418 1-4 NB = 1793.4193 1-4 EEL = 24419.8225 VDWAALS = 30116.4293 EELEC = -312218.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 140145.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195651.6001 EKtot = 49769.1651 EPtot = -245420.7652 BOND = 1417.2077 ANGLE = 3613.9416 DIHED = 5459.7654 1-4 NB = 1808.2491 1-4 EEL = 24435.1615 VDWAALS = 29725.7576 EELEC = -311880.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 140146.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195651.0350 EKtot = 49737.1729 EPtot = -245388.2080 BOND = 1380.4327 ANGLE = 3758.6792 DIHED = 5435.6601 1-4 NB = 1808.8832 1-4 EEL = 24258.4099 VDWAALS = 30069.5089 EELEC = -312099.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 140147.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195651.9876 EKtot = 49709.8202 EPtot = -245361.8077 BOND = 1405.7265 ANGLE = 3658.5511 DIHED = 5401.1785 1-4 NB = 1764.1745 1-4 EEL = 24360.3197 VDWAALS = 29280.0479 EELEC = -311231.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 140148.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195651.8801 EKtot = 49982.9172 EPtot = -245634.7973 BOND = 1385.7093 ANGLE = 3668.6641 DIHED = 5411.5124 1-4 NB = 1809.3243 1-4 EEL = 24414.2985 VDWAALS = 30241.4712 EELEC = -312565.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 140149.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195649.7576 EKtot = 49667.6090 EPtot = -245317.3666 BOND = 1363.2181 ANGLE = 3690.2446 DIHED = 5429.7402 1-4 NB = 1783.2539 1-4 EEL = 24327.7422 VDWAALS = 29769.4546 EELEC = -311681.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 140150.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195651.7298 EKtot = 49943.3383 EPtot = -245595.0681 BOND = 1398.0943 ANGLE = 3631.2134 DIHED = 5466.2272 1-4 NB = 1808.3142 1-4 EEL = 24310.0241 VDWAALS = 30129.6099 EELEC = -312338.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 140151.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195650.0241 EKtot = 49936.9773 EPtot = -245587.0014 BOND = 1388.4660 ANGLE = 3688.3787 DIHED = 5414.5662 1-4 NB = 1804.5943 1-4 EEL = 24310.1322 VDWAALS = 30237.4820 EELEC = -312430.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 140152.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195650.8397 EKtot = 49890.7952 EPtot = -245541.6349 BOND = 1373.9641 ANGLE = 3698.5193 DIHED = 5400.3011 1-4 NB = 1840.1111 1-4 EEL = 24495.3488 VDWAALS = 29404.1058 EELEC = -311753.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 140153.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195651.4637 EKtot = 49759.2357 EPtot = -245410.6994 BOND = 1383.5833 ANGLE = 3762.7848 DIHED = 5457.6294 1-4 NB = 1776.3300 1-4 EEL = 24275.1150 VDWAALS = 30043.7034 EELEC = -312109.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 140154.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195651.4923 EKtot = 49836.6241 EPtot = -245488.1164 BOND = 1333.4292 ANGLE = 3722.6577 DIHED = 5403.2411 1-4 NB = 1820.0645 1-4 EEL = 24376.6178 VDWAALS = 30097.6385 EELEC = -312241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 140155.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195652.2207 EKtot = 49915.0194 EPtot = -245567.2400 BOND = 1352.4154 ANGLE = 3711.6556 DIHED = 5422.8236 1-4 NB = 1810.8295 1-4 EEL = 24385.9388 VDWAALS = 30230.1749 EELEC = -312481.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 140156.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195651.6024 EKtot = 49880.3065 EPtot = -245531.9088 BOND = 1418.1534 ANGLE = 3719.1972 DIHED = 5457.1312 1-4 NB = 1779.8324 1-4 EEL = 24451.3047 VDWAALS = 29984.4105 EELEC = -312341.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 140157.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195651.1401 EKtot = 49928.1772 EPtot = -245579.3173 BOND = 1356.6496 ANGLE = 3714.9542 DIHED = 5428.0022 1-4 NB = 1793.7716 1-4 EEL = 24294.7338 VDWAALS = 30193.9641 EELEC = -312361.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 140158.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195650.7711 EKtot = 49767.0623 EPtot = -245417.8334 BOND = 1355.0454 ANGLE = 3744.6637 DIHED = 5406.5139 1-4 NB = 1804.6008 1-4 EEL = 24395.6350 VDWAALS = 29748.9526 EELEC = -311873.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 140159.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195652.6013 EKtot = 49898.8339 EPtot = -245551.4352 BOND = 1371.9869 ANGLE = 3719.1888 DIHED = 5414.4904 1-4 NB = 1791.0768 1-4 EEL = 24295.4719 VDWAALS = 29868.0772 EELEC = -312011.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 140160.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195651.7301 EKtot = 49742.3385 EPtot = -245394.0687 BOND = 1369.2433 ANGLE = 3749.1990 DIHED = 5428.9731 1-4 NB = 1777.4426 1-4 EEL = 24373.6516 VDWAALS = 29937.4582 EELEC = -312030.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 140161.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195652.0380 EKtot = 50043.6691 EPtot = -245695.7071 BOND = 1388.6255 ANGLE = 3728.8461 DIHED = 5435.7149 1-4 NB = 1794.2973 1-4 EEL = 24359.5857 VDWAALS = 29927.8653 EELEC = -312330.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 140162.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195652.1025 EKtot = 49954.5139 EPtot = -245606.6164 BOND = 1429.4428 ANGLE = 3680.5817 DIHED = 5386.8610 1-4 NB = 1763.0740 1-4 EEL = 24386.1401 VDWAALS = 29664.2193 EELEC = -311916.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 140163.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195652.1014 EKtot = 49878.1293 EPtot = -245530.2307 BOND = 1397.6792 ANGLE = 3635.4202 DIHED = 5424.0707 1-4 NB = 1795.8466 1-4 EEL = 24427.1905 VDWAALS = 30138.0424 EELEC = -312348.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 140164.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195651.4015 EKtot = 49796.0528 EPtot = -245447.4543 BOND = 1412.5434 ANGLE = 3764.2438 DIHED = 5403.7982 1-4 NB = 1777.8275 1-4 EEL = 24378.4106 VDWAALS = 30069.0372 EELEC = -312253.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 140165.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195650.6213 EKtot = 49785.7659 EPtot = -245436.3871 BOND = 1465.8707 ANGLE = 3722.6757 DIHED = 5391.2558 1-4 NB = 1795.7035 1-4 EEL = 24366.9491 VDWAALS = 29990.6910 EELEC = -312169.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 140166.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195651.6279 EKtot = 49915.6243 EPtot = -245567.2521 BOND = 1456.0467 ANGLE = 3765.7767 DIHED = 5421.3284 1-4 NB = 1782.6004 1-4 EEL = 24358.9297 VDWAALS = 29818.7103 EELEC = -312170.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 140167.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195652.8925 EKtot = 49814.9296 EPtot = -245467.8220 BOND = 1418.5204 ANGLE = 3715.0521 DIHED = 5393.4163 1-4 NB = 1779.4802 1-4 EEL = 24393.9720 VDWAALS = 29693.6097 EELEC = -311861.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 140168.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195651.2660 EKtot = 49822.7620 EPtot = -245474.0281 BOND = 1373.9733 ANGLE = 3700.8985 DIHED = 5404.8966 1-4 NB = 1816.2247 1-4 EEL = 24475.5207 VDWAALS = 29963.3803 EELEC = -312208.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 140169.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195651.2464 EKtot = 49782.7561 EPtot = -245434.0025 BOND = 1407.7229 ANGLE = 3756.3314 DIHED = 5424.5261 1-4 NB = 1819.1370 1-4 EEL = 24432.6362 VDWAALS = 30247.8811 EELEC = -312522.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 140170.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195651.8483 EKtot = 49959.0042 EPtot = -245610.8526 BOND = 1406.3971 ANGLE = 3723.7210 DIHED = 5393.6262 1-4 NB = 1793.3527 1-4 EEL = 24347.6255 VDWAALS = 29990.6730 EELEC = -312266.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 140171.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195650.8987 EKtot = 49634.3131 EPtot = -245285.2119 BOND = 1448.1364 ANGLE = 3683.8136 DIHED = 5433.8429 1-4 NB = 1773.2938 1-4 EEL = 24290.1220 VDWAALS = 29780.8507 EELEC = -311695.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 140172.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195650.6620 EKtot = 49771.7001 EPtot = -245422.3621 BOND = 1394.9883 ANGLE = 3675.4437 DIHED = 5439.4568 1-4 NB = 1802.5740 1-4 EEL = 24482.8154 VDWAALS = 29811.3049 EELEC = -312028.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 140173.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195650.4322 EKtot = 49801.7797 EPtot = -245452.2119 BOND = 1427.5015 ANGLE = 3687.7439 DIHED = 5496.1263 1-4 NB = 1774.8830 1-4 EEL = 24384.4639 VDWAALS = 29567.6623 EELEC = -311790.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 140174.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195652.5783 EKtot = 50018.2046 EPtot = -245670.7829 BOND = 1409.4067 ANGLE = 3650.2942 DIHED = 5417.4993 1-4 NB = 1772.5910 1-4 EEL = 24380.9266 VDWAALS = 30138.8957 EELEC = -312440.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 140175.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195651.6464 EKtot = 50045.5809 EPtot = -245697.2273 BOND = 1417.9064 ANGLE = 3684.0186 DIHED = 5410.7994 1-4 NB = 1773.3830 1-4 EEL = 24353.9615 VDWAALS = 29869.0159 EELEC = -312206.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 140176.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195650.3772 EKtot = 49875.8915 EPtot = -245526.2687 BOND = 1430.7244 ANGLE = 3628.9920 DIHED = 5413.6458 1-4 NB = 1798.8767 1-4 EEL = 24471.2803 VDWAALS = 29891.4490 EELEC = -312161.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 140177.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.3318 EKtot = 49794.3255 EPtot = -245445.6573 BOND = 1414.5563 ANGLE = 3762.1644 DIHED = 5434.3396 1-4 NB = 1768.2347 1-4 EEL = 24389.1957 VDWAALS = 29839.0419 EELEC = -312053.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 140178.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195651.3679 EKtot = 50020.9593 EPtot = -245672.3272 BOND = 1400.0569 ANGLE = 3588.8051 DIHED = 5469.9847 1-4 NB = 1795.8101 1-4 EEL = 24467.2237 VDWAALS = 30063.0605 EELEC = -312457.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 140179.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -195652.1478 EKtot = 49604.1546 EPtot = -245256.3024 BOND = 1383.8103 ANGLE = 3718.0559 DIHED = 5395.2520 1-4 NB = 1795.1166 1-4 EEL = 24389.7906 VDWAALS = 30095.6015 EELEC = -312033.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 140180.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195650.8503 EKtot = 49948.9725 EPtot = -245599.8228 BOND = 1420.5929 ANGLE = 3668.4343 DIHED = 5427.3219 1-4 NB = 1783.2431 1-4 EEL = 24393.8443 VDWAALS = 30434.8245 EELEC = -312728.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 140181.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195650.5650 EKtot = 49749.8288 EPtot = -245400.3938 BOND = 1376.3476 ANGLE = 3736.0228 DIHED = 5435.2255 1-4 NB = 1822.0074 1-4 EEL = 24463.0446 VDWAALS = 30029.3708 EELEC = -312262.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 140182.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195649.7913 EKtot = 49979.2358 EPtot = -245629.0270 BOND = 1361.0170 ANGLE = 3832.2808 DIHED = 5431.9723 1-4 NB = 1810.9224 1-4 EEL = 24422.0964 VDWAALS = 30184.1859 EELEC = -312671.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 140183.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195650.6017 EKtot = 49883.4045 EPtot = -245534.0061 BOND = 1401.3654 ANGLE = 3684.3784 DIHED = 5390.8930 1-4 NB = 1801.9535 1-4 EEL = 24404.4402 VDWAALS = 30280.4175 EELEC = -312497.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 140184.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195650.2338 EKtot = 49697.8586 EPtot = -245348.0924 BOND = 1432.4961 ANGLE = 3757.0317 DIHED = 5436.0814 1-4 NB = 1802.3456 1-4 EEL = 24303.6630 VDWAALS = 29610.3273 EELEC = -311690.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 140185.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195652.7709 EKtot = 50021.6978 EPtot = -245674.4687 BOND = 1445.9292 ANGLE = 3728.3599 DIHED = 5465.7720 1-4 NB = 1799.1771 1-4 EEL = 24353.7657 VDWAALS = 29867.0526 EELEC = -312334.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 140186.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195651.9658 EKtot = 49834.3133 EPtot = -245486.2791 BOND = 1453.8637 ANGLE = 3709.6905 DIHED = 5444.7144 1-4 NB = 1764.4705 1-4 EEL = 24394.8880 VDWAALS = 29937.9858 EELEC = -312191.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 140187.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195650.3950 EKtot = 49810.2724 EPtot = -245460.6674 BOND = 1390.0305 ANGLE = 3708.1850 DIHED = 5466.7282 1-4 NB = 1800.7537 1-4 EEL = 24378.1320 VDWAALS = 29760.8902 EELEC = -311965.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 140188.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195650.5362 EKtot = 49725.2911 EPtot = -245375.8274 BOND = 1473.4477 ANGLE = 3661.6256 DIHED = 5444.6823 1-4 NB = 1782.7408 1-4 EEL = 24425.3603 VDWAALS = 29842.6023 EELEC = -312006.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 140189.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195651.3011 EKtot = 49774.5573 EPtot = -245425.8584 BOND = 1400.9080 ANGLE = 3706.8258 DIHED = 5436.2416 1-4 NB = 1812.6236 1-4 EEL = 24411.8650 VDWAALS = 29847.5180 EELEC = -312041.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 140190.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195650.8180 EKtot = 49907.2657 EPtot = -245558.0837 BOND = 1414.4251 ANGLE = 3671.5259 DIHED = 5400.8444 1-4 NB = 1781.9981 1-4 EEL = 24384.7843 VDWAALS = 29430.6070 EELEC = -311642.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 140191.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195651.0347 EKtot = 49896.6171 EPtot = -245547.6518 BOND = 1425.4297 ANGLE = 3754.8850 DIHED = 5427.5256 1-4 NB = 1756.0348 1-4 EEL = 24466.3957 VDWAALS = 29548.7211 EELEC = -311926.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 140192.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195650.3032 EKtot = 49919.4623 EPtot = -245569.7655 BOND = 1381.2876 ANGLE = 3699.9783 DIHED = 5372.7717 1-4 NB = 1843.2945 1-4 EEL = 24476.9395 VDWAALS = 30125.6451 EELEC = -312469.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 140193.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195649.7425 EKtot = 49748.4003 EPtot = -245398.1428 BOND = 1385.9593 ANGLE = 3788.6640 DIHED = 5444.5468 1-4 NB = 1793.2129 1-4 EEL = 24381.5351 VDWAALS = 29949.4402 EELEC = -312141.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 140194.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195649.0557 EKtot = 49857.0779 EPtot = -245506.1336 BOND = 1409.1826 ANGLE = 3664.9860 DIHED = 5401.8781 1-4 NB = 1786.6198 1-4 EEL = 24354.4625 VDWAALS = 29848.2227 EELEC = -311971.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 140195.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195648.1794 EKtot = 49573.8686 EPtot = -245222.0480 BOND = 1416.4040 ANGLE = 3789.7332 DIHED = 5387.3424 1-4 NB = 1756.7277 1-4 EEL = 24374.1243 VDWAALS = 29808.8317 EELEC = -311755.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 140196.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195650.0941 EKtot = 49864.8306 EPtot = -245514.9247 BOND = 1373.7488 ANGLE = 3748.4446 DIHED = 5398.7266 1-4 NB = 1794.7139 1-4 EEL = 24417.5973 VDWAALS = 30102.9927 EELEC = -312351.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 140197.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195651.0442 EKtot = 49996.6617 EPtot = -245647.7059 BOND = 1375.4865 ANGLE = 3704.2973 DIHED = 5427.3840 1-4 NB = 1802.7510 1-4 EEL = 24369.6786 VDWAALS = 29884.2841 EELEC = -312211.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 140198.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195651.0154 EKtot = 49949.6796 EPtot = -245600.6950 BOND = 1362.1009 ANGLE = 3702.6860 DIHED = 5453.7509 1-4 NB = 1787.0780 1-4 EEL = 24343.3619 VDWAALS = 29931.2045 EELEC = -312180.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 140199.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195650.8260 EKtot = 49676.5299 EPtot = -245327.3559 BOND = 1352.3670 ANGLE = 3709.5008 DIHED = 5388.6795 1-4 NB = 1784.8932 1-4 EEL = 24351.2917 VDWAALS = 30039.1317 EELEC = -311953.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 140200.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195650.7537 EKtot = 49756.6316 EPtot = -245407.3853 BOND = 1410.1040 ANGLE = 3842.6202 DIHED = 5443.6661 1-4 NB = 1775.7906 1-4 EEL = 24365.2167 VDWAALS = 29767.6660 EELEC = -312012.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 140201.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195649.7721 EKtot = 49877.6550 EPtot = -245527.4271 BOND = 1448.1218 ANGLE = 3739.8824 DIHED = 5412.4555 1-4 NB = 1773.6312 1-4 EEL = 24321.6421 VDWAALS = 30072.9626 EELEC = -312296.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 140202.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195650.8445 EKtot = 49995.9140 EPtot = -245646.7585 BOND = 1353.9991 ANGLE = 3738.7083 DIHED = 5402.0723 1-4 NB = 1806.2027 1-4 EEL = 24404.8270 VDWAALS = 29849.7082 EELEC = -312202.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 140203.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195651.4153 EKtot = 49843.3598 EPtot = -245494.7752 BOND = 1387.8854 ANGLE = 3704.9327 DIHED = 5444.1655 1-4 NB = 1779.6236 1-4 EEL = 24391.3880 VDWAALS = 29929.7689 EELEC = -312132.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 140204.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195651.7060 EKtot = 50149.6926 EPtot = -245801.3986 BOND = 1387.7133 ANGLE = 3718.2848 DIHED = 5396.7936 1-4 NB = 1808.6382 1-4 EEL = 24375.0224 VDWAALS = 29614.0029 EELEC = -312101.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 140205.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195650.8799 EKtot = 49884.1213 EPtot = -245535.0011 BOND = 1416.8978 ANGLE = 3725.7540 DIHED = 5433.6498 1-4 NB = 1791.1203 1-4 EEL = 24391.9457 VDWAALS = 30082.6119 EELEC = -312376.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 140206.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195652.5477 EKtot = 49997.5655 EPtot = -245650.1133 BOND = 1378.5630 ANGLE = 3719.0819 DIHED = 5369.8524 1-4 NB = 1783.8231 1-4 EEL = 24346.7015 VDWAALS = 29954.0502 EELEC = -312202.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 140207.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195652.6625 EKtot = 50128.4713 EPtot = -245781.1338 BOND = 1355.8059 ANGLE = 3727.8876 DIHED = 5400.8915 1-4 NB = 1788.3005 1-4 EEL = 24400.8619 VDWAALS = 30272.7046 EELEC = -312727.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 140208.000 TEMP(K) = 304.90 PRESS = 0.0 Etot = -195652.2429 EKtot = 50277.5624 EPtot = -245929.8053 BOND = 1419.8473 ANGLE = 3632.1754 DIHED = 5415.3472 1-4 NB = 1782.7302 1-4 EEL = 24407.6307 VDWAALS = 29650.6972 EELEC = -312238.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 140209.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195651.9580 EKtot = 49819.3225 EPtot = -245471.2805 BOND = 1385.3213 ANGLE = 3758.4676 DIHED = 5444.3483 1-4 NB = 1741.7152 1-4 EEL = 24369.4556 VDWAALS = 30073.3968 EELEC = -312243.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 140210.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195651.8111 EKtot = 49949.6158 EPtot = -245601.4269 BOND = 1403.6724 ANGLE = 3657.1037 DIHED = 5430.3060 1-4 NB = 1809.5762 1-4 EEL = 24423.0641 VDWAALS = 29861.4778 EELEC = -312186.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 140211.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195650.8143 EKtot = 49945.0767 EPtot = -245595.8910 BOND = 1378.6575 ANGLE = 3696.7466 DIHED = 5417.0275 1-4 NB = 1761.9728 1-4 EEL = 24361.8322 VDWAALS = 30026.6857 EELEC = -312238.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 140212.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -195649.9973 EKtot = 49614.6583 EPtot = -245264.6556 BOND = 1360.5858 ANGLE = 3712.2927 DIHED = 5406.2385 1-4 NB = 1803.1293 1-4 EEL = 24450.5224 VDWAALS = 29759.6144 EELEC = -311757.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 140213.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195650.7730 EKtot = 49907.2724 EPtot = -245558.0455 BOND = 1367.2077 ANGLE = 3677.3197 DIHED = 5392.3016 1-4 NB = 1810.5100 1-4 EEL = 24378.0498 VDWAALS = 30027.1076 EELEC = -312210.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 140214.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195651.5652 EKtot = 49888.1905 EPtot = -245539.7557 BOND = 1374.7961 ANGLE = 3689.0098 DIHED = 5381.0878 1-4 NB = 1777.9506 1-4 EEL = 24442.7685 VDWAALS = 30086.3189 EELEC = -312291.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 140215.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195650.2829 EKtot = 49980.1614 EPtot = -245630.4443 BOND = 1399.5526 ANGLE = 3620.9702 DIHED = 5437.5324 1-4 NB = 1795.6836 1-4 EEL = 24433.9796 VDWAALS = 29533.1370 EELEC = -311851.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 140216.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195650.7951 EKtot = 49769.6116 EPtot = -245420.4067 BOND = 1390.6034 ANGLE = 3672.7504 DIHED = 5422.7965 1-4 NB = 1776.7486 1-4 EEL = 24410.2234 VDWAALS = 29817.7291 EELEC = -311911.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 140217.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195651.0604 EKtot = 49852.1162 EPtot = -245503.1766 BOND = 1351.6756 ANGLE = 3678.1776 DIHED = 5425.3798 1-4 NB = 1764.9560 1-4 EEL = 24307.3598 VDWAALS = 29918.7507 EELEC = -311949.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 140218.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195649.9140 EKtot = 49870.6838 EPtot = -245520.5977 BOND = 1378.9461 ANGLE = 3523.2114 DIHED = 5417.2313 1-4 NB = 1815.5069 1-4 EEL = 24479.3586 VDWAALS = 29784.6768 EELEC = -311919.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 140219.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195649.7751 EKtot = 49882.4599 EPtot = -245532.2350 BOND = 1358.7052 ANGLE = 3689.3239 DIHED = 5419.7844 1-4 NB = 1771.5050 1-4 EEL = 24378.0794 VDWAALS = 29504.9177 EELEC = -311654.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 140220.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195650.1423 EKtot = 49746.5742 EPtot = -245396.7165 BOND = 1361.1273 ANGLE = 3682.7291 DIHED = 5391.5552 1-4 NB = 1792.2481 1-4 EEL = 24391.3510 VDWAALS = 30203.2310 EELEC = -312218.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 140221.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195650.9844 EKtot = 49868.2170 EPtot = -245519.2015 BOND = 1380.7077 ANGLE = 3631.5985 DIHED = 5376.0547 1-4 NB = 1774.2115 1-4 EEL = 24309.8269 VDWAALS = 29854.2672 EELEC = -311845.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 140222.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195650.9508 EKtot = 49834.4086 EPtot = -245485.3594 BOND = 1374.5129 ANGLE = 3611.2041 DIHED = 5356.1081 1-4 NB = 1815.0696 1-4 EEL = 24382.0616 VDWAALS = 30141.5183 EELEC = -312165.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 140223.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195651.0084 EKtot = 49995.7096 EPtot = -245646.7180 BOND = 1341.5541 ANGLE = 3667.2645 DIHED = 5404.0589 1-4 NB = 1797.1920 1-4 EEL = 24419.8442 VDWAALS = 30147.0165 EELEC = -312423.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 140224.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195651.3244 EKtot = 49993.7440 EPtot = -245645.0684 BOND = 1330.1645 ANGLE = 3705.3597 DIHED = 5421.9429 1-4 NB = 1773.1356 1-4 EEL = 24399.0992 VDWAALS = 29634.0821 EELEC = -311908.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 140225.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195651.5428 EKtot = 49844.3880 EPtot = -245495.9308 BOND = 1377.8081 ANGLE = 3655.4085 DIHED = 5425.7015 1-4 NB = 1781.4727 1-4 EEL = 24412.9408 VDWAALS = 30049.3089 EELEC = -312198.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 140226.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195649.6187 EKtot = 49886.5543 EPtot = -245536.1730 BOND = 1386.0441 ANGLE = 3665.6565 DIHED = 5418.7964 1-4 NB = 1792.5443 1-4 EEL = 24360.2529 VDWAALS = 30181.1187 EELEC = -312340.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 140227.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195650.0517 EKtot = 49695.1200 EPtot = -245345.1716 BOND = 1395.7796 ANGLE = 3598.3354 DIHED = 5378.8829 1-4 NB = 1806.2760 1-4 EEL = 24486.4846 VDWAALS = 29848.2902 EELEC = -311859.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 140228.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195650.5625 EKtot = 49969.4638 EPtot = -245620.0263 BOND = 1383.0720 ANGLE = 3643.7130 DIHED = 5473.2485 1-4 NB = 1786.1557 1-4 EEL = 24414.6698 VDWAALS = 30407.5325 EELEC = -312728.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 140229.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195650.9056 EKtot = 49790.0036 EPtot = -245440.9093 BOND = 1379.9112 ANGLE = 3675.7374 DIHED = 5407.3218 1-4 NB = 1775.8245 1-4 EEL = 24391.0102 VDWAALS = 30473.0578 EELEC = -312543.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 140230.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195650.6343 EKtot = 49798.2264 EPtot = -245448.8607 BOND = 1401.9727 ANGLE = 3691.7176 DIHED = 5391.5524 1-4 NB = 1821.6439 1-4 EEL = 24486.9760 VDWAALS = 29734.8578 EELEC = -311977.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 140231.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195650.9096 EKtot = 49860.1181 EPtot = -245511.0277 BOND = 1382.4459 ANGLE = 3721.8027 DIHED = 5410.6893 1-4 NB = 1777.1906 1-4 EEL = 24381.8514 VDWAALS = 29733.6345 EELEC = -311918.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 140232.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195651.5806 EKtot = 49934.1135 EPtot = -245585.6940 BOND = 1354.4215 ANGLE = 3690.3061 DIHED = 5494.0357 1-4 NB = 1764.2876 1-4 EEL = 24363.8997 VDWAALS = 30115.6089 EELEC = -312368.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 140233.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195651.3923 EKtot = 49698.2085 EPtot = -245349.6008 BOND = 1403.6422 ANGLE = 3744.5709 DIHED = 5399.8276 1-4 NB = 1803.5634 1-4 EEL = 24479.5897 VDWAALS = 29528.6098 EELEC = -311709.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 140234.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195652.0875 EKtot = 50028.1312 EPtot = -245680.2186 BOND = 1349.5164 ANGLE = 3675.8836 DIHED = 5425.4345 1-4 NB = 1783.3389 1-4 EEL = 24325.7174 VDWAALS = 29753.6405 EELEC = -311993.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 140235.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195649.8098 EKtot = 49716.0409 EPtot = -245365.8507 BOND = 1358.0644 ANGLE = 3687.0525 DIHED = 5429.9375 1-4 NB = 1790.3928 1-4 EEL = 24428.8342 VDWAALS = 29904.4408 EELEC = -311964.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 140236.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195650.7837 EKtot = 49736.3884 EPtot = -245387.1721 BOND = 1414.9598 ANGLE = 3647.8950 DIHED = 5430.0839 1-4 NB = 1778.4877 1-4 EEL = 24417.3677 VDWAALS = 29913.6803 EELEC = -311989.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 140237.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195650.6965 EKtot = 49786.6782 EPtot = -245437.3746 BOND = 1380.5098 ANGLE = 3709.7965 DIHED = 5449.6991 1-4 NB = 1767.4694 1-4 EEL = 24372.3515 VDWAALS = 29791.3531 EELEC = -311908.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 140238.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195650.9293 EKtot = 49574.1230 EPtot = -245225.0523 BOND = 1446.8670 ANGLE = 3804.7445 DIHED = 5496.1341 1-4 NB = 1783.7578 1-4 EEL = 24372.9532 VDWAALS = 29521.7362 EELEC = -311651.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 140239.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195651.9584 EKtot = 50149.8138 EPtot = -245801.7721 BOND = 1358.9331 ANGLE = 3710.8418 DIHED = 5427.9659 1-4 NB = 1766.7968 1-4 EEL = 24383.9764 VDWAALS = 29649.6541 EELEC = -312099.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 140240.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195650.5173 EKtot = 49951.9366 EPtot = -245602.4539 BOND = 1439.7995 ANGLE = 3779.7569 DIHED = 5433.3784 1-4 NB = 1762.3039 1-4 EEL = 24365.9404 VDWAALS = 29922.6056 EELEC = -312306.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 140241.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195650.3518 EKtot = 49915.1226 EPtot = -245565.4744 BOND = 1399.0432 ANGLE = 3693.8326 DIHED = 5445.6075 1-4 NB = 1768.2286 1-4 EEL = 24405.0223 VDWAALS = 29877.5233 EELEC = -312154.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 140242.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195651.5883 EKtot = 50046.8235 EPtot = -245698.4118 BOND = 1419.3251 ANGLE = 3733.1159 DIHED = 5417.1378 1-4 NB = 1782.9158 1-4 EEL = 24359.5238 VDWAALS = 29859.5103 EELEC = -312269.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 140243.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195651.3607 EKtot = 49753.3200 EPtot = -245404.6807 BOND = 1420.4056 ANGLE = 3719.4458 DIHED = 5400.6342 1-4 NB = 1774.2807 1-4 EEL = 24381.0161 VDWAALS = 29652.1099 EELEC = -311752.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 140244.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195650.1075 EKtot = 49773.1842 EPtot = -245423.2917 BOND = 1419.3855 ANGLE = 3736.8447 DIHED = 5432.8152 1-4 NB = 1791.2984 1-4 EEL = 24421.3102 VDWAALS = 30079.3101 EELEC = -312304.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 140245.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195651.4683 EKtot = 50032.9080 EPtot = -245684.3763 BOND = 1363.7819 ANGLE = 3715.0293 DIHED = 5418.7855 1-4 NB = 1822.8149 1-4 EEL = 24418.5300 VDWAALS = 29718.0290 EELEC = -312141.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 140246.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195651.1894 EKtot = 50031.7929 EPtot = -245682.9823 BOND = 1358.4437 ANGLE = 3760.3674 DIHED = 5431.1728 1-4 NB = 1804.9008 1-4 EEL = 24434.5270 VDWAALS = 29900.0689 EELEC = -312372.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 140247.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195650.9957 EKtot = 49966.0195 EPtot = -245617.0152 BOND = 1415.3366 ANGLE = 3727.6760 DIHED = 5411.8035 1-4 NB = 1780.4042 1-4 EEL = 24314.2374 VDWAALS = 30567.6138 EELEC = -312834.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 140248.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195651.1107 EKtot = 49847.1624 EPtot = -245498.2730 BOND = 1377.2825 ANGLE = 3708.0792 DIHED = 5394.3656 1-4 NB = 1773.0849 1-4 EEL = 24435.8587 VDWAALS = 29673.9423 EELEC = -311860.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 140249.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.5334 EKtot = 49814.9573 EPtot = -245466.4908 BOND = 1413.0520 ANGLE = 3735.5432 DIHED = 5431.6301 1-4 NB = 1771.2146 1-4 EEL = 24343.2294 VDWAALS = 30082.7260 EELEC = -312243.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 140250.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195649.7289 EKtot = 49990.4977 EPtot = -245640.2266 BOND = 1396.8196 ANGLE = 3718.4281 DIHED = 5457.9473 1-4 NB = 1771.0530 1-4 EEL = 24447.9023 VDWAALS = 29860.2550 EELEC = -312292.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 140251.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195650.6372 EKtot = 49780.1486 EPtot = -245430.7858 BOND = 1396.0893 ANGLE = 3660.7298 DIHED = 5424.4366 1-4 NB = 1824.5855 1-4 EEL = 24463.8948 VDWAALS = 29951.4288 EELEC = -312151.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 140252.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195651.3647 EKtot = 50033.2716 EPtot = -245684.6363 BOND = 1422.7054 ANGLE = 3758.6359 DIHED = 5449.5101 1-4 NB = 1789.9975 1-4 EEL = 24383.4051 VDWAALS = 29905.7302 EELEC = -312394.6205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 140253.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195650.4219 EKtot = 49800.5779 EPtot = -245450.9997 BOND = 1371.1543 ANGLE = 3752.8436 DIHED = 5434.3604 1-4 NB = 1806.4613 1-4 EEL = 24398.4997 VDWAALS = 30040.2623 EELEC = -312254.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 140254.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195649.9741 EKtot = 49842.1551 EPtot = -245492.1292 BOND = 1389.6824 ANGLE = 3728.6527 DIHED = 5462.3752 1-4 NB = 1777.1710 1-4 EEL = 24379.3850 VDWAALS = 29576.1708 EELEC = -311805.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 140255.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195651.6726 EKtot = 49981.4247 EPtot = -245633.0973 BOND = 1359.2610 ANGLE = 3800.5869 DIHED = 5415.7504 1-4 NB = 1800.8918 1-4 EEL = 24468.6533 VDWAALS = 30090.3614 EELEC = -312568.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 140256.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195649.2687 EKtot = 49922.2267 EPtot = -245571.4955 BOND = 1373.9287 ANGLE = 3825.2418 DIHED = 5387.7572 1-4 NB = 1804.8022 1-4 EEL = 24443.7313 VDWAALS = 30446.0272 EELEC = -312852.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 140257.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195649.9100 EKtot = 49863.1010 EPtot = -245513.0109 BOND = 1406.8235 ANGLE = 3800.0713 DIHED = 5346.7196 1-4 NB = 1825.6636 1-4 EEL = 24492.9113 VDWAALS = 30002.4666 EELEC = -312387.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 140258.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195651.1602 EKtot = 49859.2904 EPtot = -245510.4505 BOND = 1316.4785 ANGLE = 3774.1356 DIHED = 5463.0589 1-4 NB = 1824.4692 1-4 EEL = 24478.8677 VDWAALS = 29598.0778 EELEC = -311965.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 140259.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195650.3308 EKtot = 49641.9218 EPtot = -245292.2526 BOND = 1419.2817 ANGLE = 3665.0965 DIHED = 5468.6017 1-4 NB = 1778.3531 1-4 EEL = 24415.7984 VDWAALS = 29629.5498 EELEC = -311668.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 140260.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195652.8772 EKtot = 49721.6714 EPtot = -245374.5486 BOND = 1426.0756 ANGLE = 3720.0611 DIHED = 5426.8280 1-4 NB = 1805.9222 1-4 EEL = 24414.6562 VDWAALS = 29825.4900 EELEC = -311993.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 140261.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195652.5020 EKtot = 49914.8420 EPtot = -245567.3440 BOND = 1377.9183 ANGLE = 3749.2877 DIHED = 5436.5470 1-4 NB = 1782.5784 1-4 EEL = 24492.7643 VDWAALS = 29835.0382 EELEC = -312241.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 140262.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195649.8468 EKtot = 49674.4659 EPtot = -245324.3128 BOND = 1405.0325 ANGLE = 3788.0908 DIHED = 5404.1029 1-4 NB = 1796.1117 1-4 EEL = 24434.9562 VDWAALS = 29311.9587 EELEC = -311464.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 140263.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195648.6500 EKtot = 49757.2511 EPtot = -245405.9011 BOND = 1382.1055 ANGLE = 3769.7152 DIHED = 5426.4472 1-4 NB = 1791.5137 1-4 EEL = 24383.3611 VDWAALS = 29549.8738 EELEC = -311708.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 140264.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195650.0295 EKtot = 49802.2271 EPtot = -245452.2566 BOND = 1388.6395 ANGLE = 3695.9102 DIHED = 5388.2235 1-4 NB = 1795.5098 1-4 EEL = 24335.3656 VDWAALS = 29558.5647 EELEC = -311614.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 140265.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195652.2568 EKtot = 49936.9163 EPtot = -245589.1731 BOND = 1380.4829 ANGLE = 3785.2206 DIHED = 5366.5485 1-4 NB = 1777.1247 1-4 EEL = 24362.7466 VDWAALS = 29874.3161 EELEC = -312135.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 140266.000 TEMP(K) = 305.84 PRESS = 0.0 Etot = -195652.1484 EKtot = 50431.2075 EPtot = -246083.3559 BOND = 1353.6173 ANGLE = 3713.1238 DIHED = 5397.7695 1-4 NB = 1812.3731 1-4 EEL = 24462.5374 VDWAALS = 30207.3137 EELEC = -313030.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 140267.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195652.4841 EKtot = 49826.5023 EPtot = -245478.9864 BOND = 1396.5274 ANGLE = 3680.0107 DIHED = 5426.9829 1-4 NB = 1794.2718 1-4 EEL = 24374.4617 VDWAALS = 29834.5956 EELEC = -311985.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 140268.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195651.4858 EKtot = 50026.8558 EPtot = -245678.3416 BOND = 1380.6608 ANGLE = 3697.7680 DIHED = 5432.6121 1-4 NB = 1797.8651 1-4 EEL = 24400.7305 VDWAALS = 30124.4374 EELEC = -312512.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 140269.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195650.7266 EKtot = 49812.9897 EPtot = -245463.7163 BOND = 1401.0865 ANGLE = 3723.7440 DIHED = 5446.3552 1-4 NB = 1783.5778 1-4 EEL = 24409.1055 VDWAALS = 29875.6332 EELEC = -312103.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 140270.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195650.9954 EKtot = 49809.0743 EPtot = -245460.0697 BOND = 1435.4115 ANGLE = 3702.8174 DIHED = 5443.2868 1-4 NB = 1792.1937 1-4 EEL = 24322.7075 VDWAALS = 30170.6757 EELEC = -312327.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 140271.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195650.3220 EKtot = 49853.7682 EPtot = -245504.0902 BOND = 1396.6190 ANGLE = 3698.5594 DIHED = 5415.8980 1-4 NB = 1841.1672 1-4 EEL = 24488.4434 VDWAALS = 29723.0280 EELEC = -312067.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 140272.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195650.4318 EKtot = 49952.4101 EPtot = -245602.8419 BOND = 1396.0734 ANGLE = 3711.3533 DIHED = 5417.6858 1-4 NB = 1797.8268 1-4 EEL = 24445.0937 VDWAALS = 29801.4691 EELEC = -312172.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 140273.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195650.1680 EKtot = 49995.0067 EPtot = -245645.1747 BOND = 1441.3637 ANGLE = 3729.2484 DIHED = 5423.1787 1-4 NB = 1787.8821 1-4 EEL = 24390.6980 VDWAALS = 30371.4829 EELEC = -312789.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 140274.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195651.9521 EKtot = 50179.7613 EPtot = -245831.7134 BOND = 1413.1992 ANGLE = 3741.9316 DIHED = 5431.4325 1-4 NB = 1769.9547 1-4 EEL = 24425.8634 VDWAALS = 29685.1467 EELEC = -312299.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 140275.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195651.3502 EKtot = 49930.9112 EPtot = -245582.2613 BOND = 1369.5078 ANGLE = 3727.6687 DIHED = 5440.8064 1-4 NB = 1804.8748 1-4 EEL = 24403.2685 VDWAALS = 29667.5418 EELEC = -311995.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 140276.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195651.0187 EKtot = 49980.7859 EPtot = -245631.8046 BOND = 1378.8243 ANGLE = 3688.5215 DIHED = 5432.9600 1-4 NB = 1801.0573 1-4 EEL = 24478.7937 VDWAALS = 29961.6211 EELEC = -312373.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 140277.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195651.6052 EKtot = 49975.0442 EPtot = -245626.6494 BOND = 1375.0318 ANGLE = 3702.5101 DIHED = 5414.7940 1-4 NB = 1795.5441 1-4 EEL = 24444.9237 VDWAALS = 30125.9893 EELEC = -312485.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 140278.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195650.7792 EKtot = 49827.6527 EPtot = -245478.4318 BOND = 1382.9507 ANGLE = 3756.4183 DIHED = 5412.1231 1-4 NB = 1777.1607 1-4 EEL = 24443.7732 VDWAALS = 30054.4992 EELEC = -312305.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 140279.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195650.8150 EKtot = 49808.6180 EPtot = -245459.4330 BOND = 1390.9869 ANGLE = 3773.6478 DIHED = 5437.2256 1-4 NB = 1778.8291 1-4 EEL = 24424.4522 VDWAALS = 30081.1713 EELEC = -312345.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 140280.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195650.9810 EKtot = 49704.6848 EPtot = -245355.6658 BOND = 1393.9289 ANGLE = 3794.4579 DIHED = 5424.5930 1-4 NB = 1823.3173 1-4 EEL = 24502.9890 VDWAALS = 30336.8631 EELEC = -312631.8150 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) = 140281.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195650.5765 EKtot = 49850.1365 EPtot = -245500.7129 BOND = 1375.8894 ANGLE = 3751.5563 DIHED = 5420.9791 1-4 NB = 1780.0177 1-4 EEL = 24522.4063 VDWAALS = 29653.3678 EELEC = -312004.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 140282.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -195651.0226 EKtot = 49484.2694 EPtot = -245135.2920 BOND = 1400.2669 ANGLE = 3787.5981 DIHED = 5476.7596 1-4 NB = 1796.8242 1-4 EEL = 24487.5675 VDWAALS = 29718.8926 EELEC = -311803.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 140283.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195651.3432 EKtot = 49640.9216 EPtot = -245292.2648 BOND = 1412.2301 ANGLE = 3737.0624 DIHED = 5474.6866 1-4 NB = 1793.9755 1-4 EEL = 24440.8430 VDWAALS = 30015.7005 EELEC = -312166.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 140284.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195652.0036 EKtot = 49988.3962 EPtot = -245640.3997 BOND = 1361.4242 ANGLE = 3703.8406 DIHED = 5421.5270 1-4 NB = 1823.3016 1-4 EEL = 24480.1036 VDWAALS = 30058.4002 EELEC = -312488.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 140285.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195651.6005 EKtot = 50016.1644 EPtot = -245667.7649 BOND = 1378.6990 ANGLE = 3765.3582 DIHED = 5388.5957 1-4 NB = 1798.0310 1-4 EEL = 24380.7929 VDWAALS = 29774.5840 EELEC = -312153.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 140286.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195651.7997 EKtot = 49725.3260 EPtot = -245377.1257 BOND = 1413.9902 ANGLE = 3697.9200 DIHED = 5468.5513 1-4 NB = 1789.8236 1-4 EEL = 24412.8425 VDWAALS = 30056.9289 EELEC = -312217.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 140287.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195651.4762 EKtot = 50003.8955 EPtot = -245655.3718 BOND = 1411.2688 ANGLE = 3758.4204 DIHED = 5432.2052 1-4 NB = 1769.6324 1-4 EEL = 24407.7368 VDWAALS = 30258.4180 EELEC = -312693.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 140288.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195651.9951 EKtot = 50038.6322 EPtot = -245690.6273 BOND = 1395.1017 ANGLE = 3732.2398 DIHED = 5408.9070 1-4 NB = 1796.5116 1-4 EEL = 24422.5188 VDWAALS = 29883.9853 EELEC = -312329.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 140289.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195650.6980 EKtot = 49656.1373 EPtot = -245306.8352 BOND = 1387.2450 ANGLE = 3700.8509 DIHED = 5406.4871 1-4 NB = 1794.7597 1-4 EEL = 24428.6428 VDWAALS = 30069.9437 EELEC = -312094.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 140290.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195650.5835 EKtot = 49766.3758 EPtot = -245416.9593 BOND = 1383.2863 ANGLE = 3787.2768 DIHED = 5399.0704 1-4 NB = 1798.9316 1-4 EEL = 24425.5753 VDWAALS = 29245.5943 EELEC = -311456.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 140291.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195652.5620 EKtot = 49867.8945 EPtot = -245520.4566 BOND = 1405.7279 ANGLE = 3733.0576 DIHED = 5423.2341 1-4 NB = 1761.6172 1-4 EEL = 24407.6363 VDWAALS = 29946.1255 EELEC = -312197.8552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 140292.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195649.8075 EKtot = 49703.3793 EPtot = -245353.1867 BOND = 1435.5515 ANGLE = 3692.8851 DIHED = 5410.6874 1-4 NB = 1763.8480 1-4 EEL = 24452.6796 VDWAALS = 29645.1700 EELEC = -311754.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 140293.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195652.0288 EKtot = 49974.6742 EPtot = -245626.7029 BOND = 1439.7379 ANGLE = 3700.3128 DIHED = 5398.9193 1-4 NB = 1758.7195 1-4 EEL = 24453.3792 VDWAALS = 30112.0480 EELEC = -312489.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 140294.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195651.2452 EKtot = 50022.8305 EPtot = -245674.0757 BOND = 1324.6955 ANGLE = 3791.7003 DIHED = 5402.8956 1-4 NB = 1805.9105 1-4 EEL = 24457.6399 VDWAALS = 29749.5397 EELEC = -312206.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 140295.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195652.2184 EKtot = 50091.4585 EPtot = -245743.6769 BOND = 1366.4801 ANGLE = 3709.8582 DIHED = 5437.3687 1-4 NB = 1805.3877 1-4 EEL = 24415.8723 VDWAALS = 29998.7464 EELEC = -312477.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 140296.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195650.4979 EKtot = 49897.0331 EPtot = -245547.5310 BOND = 1404.8724 ANGLE = 3721.1066 DIHED = 5424.7251 1-4 NB = 1799.6121 1-4 EEL = 24372.8416 VDWAALS = 29840.5315 EELEC = -312111.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 140297.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195651.0367 EKtot = 49933.5913 EPtot = -245584.6280 BOND = 1358.3800 ANGLE = 3707.7481 DIHED = 5382.8541 1-4 NB = 1798.5975 1-4 EEL = 24369.9857 VDWAALS = 30030.8972 EELEC = -312233.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 140298.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195651.4642 EKtot = 50036.0588 EPtot = -245687.5230 BOND = 1365.4044 ANGLE = 3699.9326 DIHED = 5433.1112 1-4 NB = 1785.5535 1-4 EEL = 24379.0780 VDWAALS = 29822.7013 EELEC = -312173.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 140299.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195651.2367 EKtot = 49904.3781 EPtot = -245555.6147 BOND = 1377.8340 ANGLE = 3755.1656 DIHED = 5398.4990 1-4 NB = 1817.2052 1-4 EEL = 24466.8129 VDWAALS = 29923.9103 EELEC = -312295.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 140300.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -195650.8481 EKtot = 49452.5278 EPtot = -245103.3759 BOND = 1411.8928 ANGLE = 3705.2743 DIHED = 5405.1279 1-4 NB = 1792.4121 1-4 EEL = 24405.9141 VDWAALS = 30032.1995 EELEC = -311856.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 140301.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195653.0047 EKtot = 49912.4718 EPtot = -245565.4765 BOND = 1425.2566 ANGLE = 3696.9569 DIHED = 5391.6585 1-4 NB = 1764.1952 1-4 EEL = 24402.3626 VDWAALS = 30339.7314 EELEC = -312585.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 140302.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195651.3229 EKtot = 49846.5586 EPtot = -245497.8815 BOND = 1397.1136 ANGLE = 3671.5949 DIHED = 5445.2445 1-4 NB = 1790.9683 1-4 EEL = 24479.0218 VDWAALS = 30131.8167 EELEC = -312413.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 140303.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195652.5853 EKtot = 50037.7554 EPtot = -245690.3407 BOND = 1392.0316 ANGLE = 3640.0376 DIHED = 5421.1304 1-4 NB = 1778.4808 1-4 EEL = 24461.7129 VDWAALS = 29861.6311 EELEC = -312245.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 140304.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195650.0654 EKtot = 49798.0410 EPtot = -245448.1064 BOND = 1435.1365 ANGLE = 3703.2146 DIHED = 5388.1020 1-4 NB = 1789.9895 1-4 EEL = 24531.7767 VDWAALS = 29873.1587 EELEC = -312169.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 140305.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195651.8680 EKtot = 49803.2862 EPtot = -245455.1542 BOND = 1378.4214 ANGLE = 3644.2922 DIHED = 5403.0164 1-4 NB = 1781.6855 1-4 EEL = 24370.5983 VDWAALS = 29711.6401 EELEC = -311744.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 140306.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195650.3251 EKtot = 49688.1520 EPtot = -245338.4771 BOND = 1363.7298 ANGLE = 3653.8446 DIHED = 5403.9979 1-4 NB = 1794.7312 1-4 EEL = 24422.4281 VDWAALS = 29758.8573 EELEC = -311736.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 140307.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195650.9357 EKtot = 49976.5575 EPtot = -245627.4932 BOND = 1360.2800 ANGLE = 3689.9004 DIHED = 5410.4760 1-4 NB = 1767.8085 1-4 EEL = 24438.2294 VDWAALS = 29922.1190 EELEC = -312216.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 140308.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.3484 EKtot = 49815.5446 EPtot = -245466.8931 BOND = 1422.9218 ANGLE = 3696.7301 DIHED = 5379.5735 1-4 NB = 1762.5055 1-4 EEL = 24397.0252 VDWAALS = 29700.3729 EELEC = -311826.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 140309.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195650.6251 EKtot = 49634.0624 EPtot = -245284.6875 BOND = 1395.7935 ANGLE = 3785.3564 DIHED = 5443.3208 1-4 NB = 1744.2642 1-4 EEL = 24387.9400 VDWAALS = 29785.5059 EELEC = -311826.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 140310.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195651.3799 EKtot = 49983.5788 EPtot = -245634.9586 BOND = 1398.4337 ANGLE = 3777.6719 DIHED = 5449.2371 1-4 NB = 1771.2872 1-4 EEL = 24433.7187 VDWAALS = 29952.3041 EELEC = -312417.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 140311.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195652.0238 EKtot = 49926.8338 EPtot = -245578.8577 BOND = 1392.0222 ANGLE = 3716.9872 DIHED = 5446.5511 1-4 NB = 1809.2540 1-4 EEL = 24462.9966 VDWAALS = 30131.3540 EELEC = -312538.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 140312.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195649.8932 EKtot = 50085.9991 EPtot = -245735.8924 BOND = 1451.7619 ANGLE = 3687.3525 DIHED = 5430.0963 1-4 NB = 1774.4008 1-4 EEL = 24398.9925 VDWAALS = 30410.2832 EELEC = -312888.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 140313.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195651.2305 EKtot = 49943.3215 EPtot = -245594.5520 BOND = 1365.9696 ANGLE = 3745.7666 DIHED = 5389.5505 1-4 NB = 1797.1532 1-4 EEL = 24464.9592 VDWAALS = 30180.5800 EELEC = -312538.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 140314.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195650.9287 EKtot = 49831.6539 EPtot = -245482.5826 BOND = 1398.9999 ANGLE = 3683.6621 DIHED = 5430.1803 1-4 NB = 1800.4333 1-4 EEL = 24338.4653 VDWAALS = 29952.5815 EELEC = -312086.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 140315.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195651.1346 EKtot = 49987.0897 EPtot = -245638.2243 BOND = 1381.6910 ANGLE = 3703.8718 DIHED = 5439.0782 1-4 NB = 1743.6874 1-4 EEL = 24464.5653 VDWAALS = 29801.8206 EELEC = -312172.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 140316.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195649.4757 EKtot = 49777.6813 EPtot = -245427.1570 BOND = 1395.4600 ANGLE = 3746.5783 DIHED = 5404.1240 1-4 NB = 1783.2637 1-4 EEL = 24423.1120 VDWAALS = 29690.7959 EELEC = -311870.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 140317.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195648.9491 EKtot = 49754.1094 EPtot = -245403.0585 BOND = 1423.3105 ANGLE = 3679.3331 DIHED = 5405.4577 1-4 NB = 1818.1741 1-4 EEL = 24484.0592 VDWAALS = 29638.7025 EELEC = -311852.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 140318.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195652.4850 EKtot = 49854.2741 EPtot = -245506.7591 BOND = 1357.1363 ANGLE = 3695.2915 DIHED = 5445.0256 1-4 NB = 1783.7284 1-4 EEL = 24437.1671 VDWAALS = 29672.5301 EELEC = -311897.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 140319.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195651.1702 EKtot = 49856.3416 EPtot = -245507.5118 BOND = 1410.3921 ANGLE = 3705.1143 DIHED = 5423.1576 1-4 NB = 1793.9646 1-4 EEL = 24362.0408 VDWAALS = 30042.6749 EELEC = -312244.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 140320.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195651.4271 EKtot = 49822.9126 EPtot = -245474.3397 BOND = 1388.4962 ANGLE = 3684.9003 DIHED = 5392.7573 1-4 NB = 1791.8949 1-4 EEL = 24479.1743 VDWAALS = 30037.0784 EELEC = -312248.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 140321.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -195649.0570 EKtot = 49507.4116 EPtot = -245156.4686 BOND = 1379.8760 ANGLE = 3730.3302 DIHED = 5400.3314 1-4 NB = 1805.5657 1-4 EEL = 24465.1541 VDWAALS = 30020.2443 EELEC = -311957.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 140322.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195652.4395 EKtot = 49676.6853 EPtot = -245329.1248 BOND = 1377.1318 ANGLE = 3718.4995 DIHED = 5364.7638 1-4 NB = 1791.1743 1-4 EEL = 24480.7379 VDWAALS = 30038.9617 EELEC = -312100.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 140323.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195649.9986 EKtot = 49728.8462 EPtot = -245378.8448 BOND = 1401.1651 ANGLE = 3844.5823 DIHED = 5434.3161 1-4 NB = 1795.1443 1-4 EEL = 24424.3346 VDWAALS = 29954.8644 EELEC = -312233.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 140324.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195650.6224 EKtot = 49907.4864 EPtot = -245558.1088 BOND = 1395.1495 ANGLE = 3716.3128 DIHED = 5454.9893 1-4 NB = 1784.3338 1-4 EEL = 24405.4825 VDWAALS = 29797.9799 EELEC = -312112.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 140325.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195652.0651 EKtot = 50101.4961 EPtot = -245753.5612 BOND = 1414.8642 ANGLE = 3639.8464 DIHED = 5382.7632 1-4 NB = 1761.0781 1-4 EEL = 24397.6572 VDWAALS = 30214.7483 EELEC = -312564.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 140326.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195650.7183 EKtot = 50023.9283 EPtot = -245674.6466 BOND = 1391.9646 ANGLE = 3686.6906 DIHED = 5372.9193 1-4 NB = 1782.4944 1-4 EEL = 24408.0579 VDWAALS = 30308.3811 EELEC = -312625.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 140327.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195649.7529 EKtot = 49951.6191 EPtot = -245601.3720 BOND = 1448.0489 ANGLE = 3696.0034 DIHED = 5405.6190 1-4 NB = 1790.2654 1-4 EEL = 24490.0747 VDWAALS = 29844.9564 EELEC = -312276.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 140328.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195650.6974 EKtot = 50036.1258 EPtot = -245686.8232 BOND = 1402.8119 ANGLE = 3722.5058 DIHED = 5376.0345 1-4 NB = 1780.2949 1-4 EEL = 24421.1798 VDWAALS = 29801.9507 EELEC = -312191.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 140329.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195651.3034 EKtot = 49910.9037 EPtot = -245562.2071 BOND = 1396.8323 ANGLE = 3658.7037 DIHED = 5400.4799 1-4 NB = 1795.9483 1-4 EEL = 24506.5532 VDWAALS = 29466.9461 EELEC = -311787.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 140330.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195652.3576 EKtot = 49871.2271 EPtot = -245523.5846 BOND = 1429.4309 ANGLE = 3671.1350 DIHED = 5428.6158 1-4 NB = 1773.3700 1-4 EEL = 24379.6316 VDWAALS = 29670.4194 EELEC = -311876.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 140331.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195651.7638 EKtot = 50002.6124 EPtot = -245654.3763 BOND = 1359.8513 ANGLE = 3693.6559 DIHED = 5396.3511 1-4 NB = 1779.4169 1-4 EEL = 24430.4652 VDWAALS = 30022.2388 EELEC = -312336.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 140332.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195650.0479 EKtot = 49933.3842 EPtot = -245583.4320 BOND = 1420.9344 ANGLE = 3619.8132 DIHED = 5382.2126 1-4 NB = 1759.4643 1-4 EEL = 24397.5334 VDWAALS = 29824.6083 EELEC = -311987.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 140333.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195650.0941 EKtot = 49704.4885 EPtot = -245354.5826 BOND = 1435.8486 ANGLE = 3635.7406 DIHED = 5383.7069 1-4 NB = 1832.4486 1-4 EEL = 24518.2690 VDWAALS = 29949.3670 EELEC = -312109.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 140334.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195652.2911 EKtot = 50044.3365 EPtot = -245696.6275 BOND = 1387.2958 ANGLE = 3633.1477 DIHED = 5434.9645 1-4 NB = 1799.1281 1-4 EEL = 24389.0546 VDWAALS = 29810.5939 EELEC = -312150.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 140335.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195651.7490 EKtot = 49999.4894 EPtot = -245651.2384 BOND = 1355.0881 ANGLE = 3631.3640 DIHED = 5398.6021 1-4 NB = 1808.7222 1-4 EEL = 24474.7848 VDWAALS = 30068.1727 EELEC = -312387.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 140336.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195650.7270 EKtot = 49744.7652 EPtot = -245395.4922 BOND = 1382.6563 ANGLE = 3652.1158 DIHED = 5407.1434 1-4 NB = 1803.6607 1-4 EEL = 24419.7348 VDWAALS = 29896.1406 EELEC = -311956.9438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 140337.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195649.9612 EKtot = 49821.1560 EPtot = -245471.1171 BOND = 1359.0726 ANGLE = 3639.5779 DIHED = 5430.2330 1-4 NB = 1814.3418 1-4 EEL = 24509.8031 VDWAALS = 29957.0961 EELEC = -312181.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 140338.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195649.3784 EKtot = 49852.7118 EPtot = -245502.0902 BOND = 1430.6846 ANGLE = 3651.3004 DIHED = 5412.6035 1-4 NB = 1769.7933 1-4 EEL = 24419.1902 VDWAALS = 29927.1587 EELEC = -312112.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 140339.000 TEMP(K) = 304.45 PRESS = 0.0 Etot = -195650.1824 EKtot = 50201.9370 EPtot = -245852.1194 BOND = 1363.3436 ANGLE = 3707.3395 DIHED = 5380.7379 1-4 NB = 1795.1538 1-4 EEL = 24342.1250 VDWAALS = 29819.1076 EELEC = -312259.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 140340.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195651.5754 EKtot = 49878.8006 EPtot = -245530.3760 BOND = 1373.3951 ANGLE = 3657.2694 DIHED = 5448.3033 1-4 NB = 1773.8853 1-4 EEL = 24480.8025 VDWAALS = 29888.2184 EELEC = -312152.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 140341.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195649.9554 EKtot = 49822.6457 EPtot = -245472.6011 BOND = 1414.2692 ANGLE = 3681.9072 DIHED = 5408.5262 1-4 NB = 1785.9450 1-4 EEL = 24426.7948 VDWAALS = 30219.3958 EELEC = -312409.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 140342.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195649.8250 EKtot = 49769.4746 EPtot = -245419.2997 BOND = 1388.6844 ANGLE = 3658.7864 DIHED = 5393.6232 1-4 NB = 1763.3351 1-4 EEL = 24472.6423 VDWAALS = 29851.6317 EELEC = -311948.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 140343.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195649.4767 EKtot = 49813.6617 EPtot = -245463.1384 BOND = 1397.7187 ANGLE = 3690.6298 DIHED = 5410.7870 1-4 NB = 1786.9158 1-4 EEL = 24354.1880 VDWAALS = 30247.7831 EELEC = -312351.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 140344.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195649.9284 EKtot = 49846.2357 EPtot = -245496.1642 BOND = 1354.7437 ANGLE = 3762.3409 DIHED = 5401.1487 1-4 NB = 1781.7687 1-4 EEL = 24429.5715 VDWAALS = 29381.3045 EELEC = -311607.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 140345.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.4449 EKtot = 49815.7094 EPtot = -245467.1543 BOND = 1321.0927 ANGLE = 3630.6647 DIHED = 5432.3956 1-4 NB = 1808.9073 1-4 EEL = 24462.9765 VDWAALS = 29714.0518 EELEC = -311837.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 140346.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195651.1341 EKtot = 49771.8498 EPtot = -245422.9839 BOND = 1381.4299 ANGLE = 3659.8136 DIHED = 5365.4219 1-4 NB = 1793.9228 1-4 EEL = 24339.8919 VDWAALS = 29757.1143 EELEC = -311720.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 140347.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195650.6089 EKtot = 49862.4609 EPtot = -245513.0697 BOND = 1339.5833 ANGLE = 3653.1361 DIHED = 5410.5343 1-4 NB = 1790.1433 1-4 EEL = 24365.7326 VDWAALS = 29739.4828 EELEC = -311811.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 140348.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195651.9315 EKtot = 49885.8197 EPtot = -245537.7512 BOND = 1379.4828 ANGLE = 3678.9970 DIHED = 5425.0201 1-4 NB = 1776.9509 1-4 EEL = 24421.6146 VDWAALS = 30113.8269 EELEC = -312333.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 140349.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195650.4933 EKtot = 49700.7155 EPtot = -245351.2088 BOND = 1432.1608 ANGLE = 3648.7288 DIHED = 5391.1121 1-4 NB = 1761.2537 1-4 EEL = 24384.3642 VDWAALS = 30024.3996 EELEC = -311993.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 140350.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195651.8413 EKtot = 49890.7039 EPtot = -245542.5452 BOND = 1367.4711 ANGLE = 3637.0345 DIHED = 5392.6418 1-4 NB = 1792.5943 1-4 EEL = 24423.2734 VDWAALS = 30020.2734 EELEC = -312175.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 140351.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195652.2486 EKtot = 49825.1548 EPtot = -245477.4034 BOND = 1416.3575 ANGLE = 3661.5994 DIHED = 5435.3241 1-4 NB = 1786.9962 1-4 EEL = 24419.7433 VDWAALS = 29712.5694 EELEC = -311909.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 140352.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195649.6358 EKtot = 49665.5655 EPtot = -245315.2013 BOND = 1376.8969 ANGLE = 3621.5877 DIHED = 5425.1561 1-4 NB = 1805.6791 1-4 EEL = 24498.7532 VDWAALS = 29982.4121 EELEC = -312025.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 140353.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195650.0160 EKtot = 49796.4051 EPtot = -245446.4211 BOND = 1372.6626 ANGLE = 3653.9128 DIHED = 5448.1751 1-4 NB = 1779.5858 1-4 EEL = 24397.8216 VDWAALS = 29568.5034 EELEC = -311667.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 140354.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195651.1564 EKtot = 49738.7591 EPtot = -245389.9155 BOND = 1327.6327 ANGLE = 3723.3629 DIHED = 5417.3511 1-4 NB = 1813.0682 1-4 EEL = 24406.8461 VDWAALS = 30069.1046 EELEC = -312147.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 140355.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195649.4638 EKtot = 49813.8966 EPtot = -245463.3604 BOND = 1394.3811 ANGLE = 3694.4828 DIHED = 5407.8541 1-4 NB = 1772.3051 1-4 EEL = 24473.6761 VDWAALS = 29837.0552 EELEC = -312043.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 140356.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195649.7785 EKtot = 49695.5471 EPtot = -245345.3256 BOND = 1394.3062 ANGLE = 3707.9770 DIHED = 5398.9423 1-4 NB = 1785.8139 1-4 EEL = 24373.0277 VDWAALS = 29906.8141 EELEC = -311912.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 140357.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195650.2379 EKtot = 49868.9225 EPtot = -245519.1604 BOND = 1386.2906 ANGLE = 3708.7418 DIHED = 5374.9826 1-4 NB = 1754.2794 1-4 EEL = 24359.9102 VDWAALS = 30253.3965 EELEC = -312356.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 140358.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195649.8827 EKtot = 49668.0771 EPtot = -245317.9598 BOND = 1406.8986 ANGLE = 3654.9780 DIHED = 5406.6956 1-4 NB = 1752.3971 1-4 EEL = 24439.4462 VDWAALS = 29859.4267 EELEC = -311837.8019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 140359.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195650.5336 EKtot = 50003.3289 EPtot = -245653.8625 BOND = 1344.6483 ANGLE = 3631.5635 DIHED = 5387.4621 1-4 NB = 1801.1893 1-4 EEL = 24455.8830 VDWAALS = 29376.8714 EELEC = -311651.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 140360.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195651.0800 EKtot = 49903.5617 EPtot = -245554.6417 BOND = 1377.5860 ANGLE = 3688.8587 DIHED = 5421.6684 1-4 NB = 1806.6527 1-4 EEL = 24471.4795 VDWAALS = 29663.6399 EELEC = -311984.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 140361.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -195650.4947 EKtot = 49613.8862 EPtot = -245264.3808 BOND = 1407.6807 ANGLE = 3701.5273 DIHED = 5425.5194 1-4 NB = 1748.4579 1-4 EEL = 24342.7732 VDWAALS = 29474.3367 EELEC = -311364.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 140362.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195650.8810 EKtot = 50014.2669 EPtot = -245665.1478 BOND = 1348.6072 ANGLE = 3708.9161 DIHED = 5406.7396 1-4 NB = 1813.3198 1-4 EEL = 24464.8773 VDWAALS = 30133.7173 EELEC = -312541.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 140363.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195651.5431 EKtot = 50051.7269 EPtot = -245703.2700 BOND = 1377.4815 ANGLE = 3742.7510 DIHED = 5420.1296 1-4 NB = 1787.5417 1-4 EEL = 24400.2096 VDWAALS = 30197.6176 EELEC = -312629.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 140364.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195650.2858 EKtot = 49815.2919 EPtot = -245465.5778 BOND = 1382.7410 ANGLE = 3644.1018 DIHED = 5401.5069 1-4 NB = 1764.0665 1-4 EEL = 24333.1942 VDWAALS = 29851.5246 EELEC = -311842.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 140365.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195650.9800 EKtot = 49933.0628 EPtot = -245584.0428 BOND = 1353.2236 ANGLE = 3684.1498 DIHED = 5386.3352 1-4 NB = 1776.8786 1-4 EEL = 24435.3465 VDWAALS = 30011.2222 EELEC = -312231.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 140366.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195650.9842 EKtot = 49758.0079 EPtot = -245408.9920 BOND = 1369.1714 ANGLE = 3649.9120 DIHED = 5406.5769 1-4 NB = 1820.3827 1-4 EEL = 24408.4776 VDWAALS = 29291.4217 EELEC = -311354.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 140367.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195651.3508 EKtot = 49976.4107 EPtot = -245627.7614 BOND = 1406.3210 ANGLE = 3698.0163 DIHED = 5391.4274 1-4 NB = 1794.8560 1-4 EEL = 24450.9184 VDWAALS = 29930.4830 EELEC = -312299.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 140368.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195650.6290 EKtot = 49943.1808 EPtot = -245593.8098 BOND = 1396.0243 ANGLE = 3802.9124 DIHED = 5386.5289 1-4 NB = 1784.6592 1-4 EEL = 24330.0937 VDWAALS = 29976.7035 EELEC = -312270.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 140369.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195652.0212 EKtot = 49854.1048 EPtot = -245506.1260 BOND = 1359.9177 ANGLE = 3691.3259 DIHED = 5466.2930 1-4 NB = 1787.6172 1-4 EEL = 24357.9572 VDWAALS = 29701.9612 EELEC = -311871.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 140370.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195649.9919 EKtot = 49704.6602 EPtot = -245354.6522 BOND = 1381.9125 ANGLE = 3649.2327 DIHED = 5394.9102 1-4 NB = 1794.9939 1-4 EEL = 24409.2186 VDWAALS = 29760.7145 EELEC = -311745.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 140371.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195650.7439 EKtot = 49939.5241 EPtot = -245590.2681 BOND = 1388.8907 ANGLE = 3608.5265 DIHED = 5390.1485 1-4 NB = 1810.6296 1-4 EEL = 24465.0950 VDWAALS = 29779.1987 EELEC = -312032.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 140372.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195650.1386 EKtot = 49976.8234 EPtot = -245626.9619 BOND = 1339.4087 ANGLE = 3650.4728 DIHED = 5440.8776 1-4 NB = 1787.2522 1-4 EEL = 24424.0707 VDWAALS = 29693.4017 EELEC = -311962.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 140373.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195652.2459 EKtot = 50066.0066 EPtot = -245718.2525 BOND = 1438.5675 ANGLE = 3612.6519 DIHED = 5402.9530 1-4 NB = 1806.5017 1-4 EEL = 24364.9237 VDWAALS = 29703.5539 EELEC = -312047.4042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 140374.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195650.7740 EKtot = 49769.4795 EPtot = -245420.2536 BOND = 1376.0148 ANGLE = 3719.5417 DIHED = 5456.0712 1-4 NB = 1799.6408 1-4 EEL = 24403.2871 VDWAALS = 30270.5571 EELEC = -312445.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 140375.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195650.9719 EKtot = 50046.8296 EPtot = -245697.8015 BOND = 1402.1229 ANGLE = 3636.7982 DIHED = 5403.5039 1-4 NB = 1798.3618 1-4 EEL = 24446.6736 VDWAALS = 30285.0925 EELEC = -312670.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 140376.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195652.1606 EKtot = 50108.1441 EPtot = -245760.3047 BOND = 1385.1743 ANGLE = 3635.4258 DIHED = 5426.5914 1-4 NB = 1816.9894 1-4 EEL = 24449.1174 VDWAALS = 29883.9856 EELEC = -312357.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 140377.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195650.5854 EKtot = 49708.4571 EPtot = -245359.0425 BOND = 1350.7110 ANGLE = 3616.5768 DIHED = 5425.8572 1-4 NB = 1785.4407 1-4 EEL = 24427.2229 VDWAALS = 29805.5023 EELEC = -311770.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 140378.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195651.3159 EKtot = 49872.7546 EPtot = -245524.0705 BOND = 1393.2623 ANGLE = 3614.1979 DIHED = 5412.2619 1-4 NB = 1813.4868 1-4 EEL = 24401.0245 VDWAALS = 30060.8524 EELEC = -312219.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 140379.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195650.5129 EKtot = 49720.5003 EPtot = -245371.0131 BOND = 1345.9201 ANGLE = 3686.2771 DIHED = 5411.0384 1-4 NB = 1830.5439 1-4 EEL = 24347.9794 VDWAALS = 29681.1790 EELEC = -311673.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 140380.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195649.9469 EKtot = 49738.9703 EPtot = -245388.9172 BOND = 1411.2099 ANGLE = 3693.9033 DIHED = 5405.3774 1-4 NB = 1792.4116 1-4 EEL = 24419.8742 VDWAALS = 30130.1293 EELEC = -312241.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 140381.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195650.5218 EKtot = 49711.1919 EPtot = -245361.7138 BOND = 1383.7765 ANGLE = 3741.8376 DIHED = 5405.0547 1-4 NB = 1756.0400 1-4 EEL = 24463.6764 VDWAALS = 30364.0486 EELEC = -312476.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 140382.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195651.0912 EKtot = 49774.5076 EPtot = -245425.5988 BOND = 1420.5035 ANGLE = 3726.9460 DIHED = 5416.4554 1-4 NB = 1781.1618 1-4 EEL = 24404.5036 VDWAALS = 29422.4061 EELEC = -311597.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 140383.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195651.1147 EKtot = 50007.8687 EPtot = -245658.9834 BOND = 1380.7893 ANGLE = 3682.6676 DIHED = 5383.9517 1-4 NB = 1795.5780 1-4 EEL = 24460.9856 VDWAALS = 29930.2047 EELEC = -312293.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 140384.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195651.6690 EKtot = 50114.7566 EPtot = -245766.4256 BOND = 1388.9906 ANGLE = 3681.8258 DIHED = 5392.4310 1-4 NB = 1785.5961 1-4 EEL = 24408.8947 VDWAALS = 29925.3856 EELEC = -312349.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 140385.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195651.6233 EKtot = 50049.0563 EPtot = -245700.6797 BOND = 1425.4368 ANGLE = 3576.6169 DIHED = 5398.3669 1-4 NB = 1765.5414 1-4 EEL = 24474.5074 VDWAALS = 30023.3992 EELEC = -312364.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 140386.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195650.2471 EKtot = 49832.9025 EPtot = -245483.1496 BOND = 1347.4193 ANGLE = 3740.8944 DIHED = 5409.3742 1-4 NB = 1786.7720 1-4 EEL = 24441.1466 VDWAALS = 29886.2018 EELEC = -312094.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 140387.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195650.2198 EKtot = 49858.0546 EPtot = -245508.2744 BOND = 1400.9550 ANGLE = 3655.6683 DIHED = 5441.3481 1-4 NB = 1767.4675 1-4 EEL = 24391.7457 VDWAALS = 29765.5171 EELEC = -311930.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 140388.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195650.1685 EKtot = 49708.9726 EPtot = -245359.1411 BOND = 1358.8660 ANGLE = 3691.7730 DIHED = 5370.5754 1-4 NB = 1779.9700 1-4 EEL = 24407.4186 VDWAALS = 29569.4776 EELEC = -311537.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 140389.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -195650.2291 EKtot = 49588.4522 EPtot = -245238.6813 BOND = 1379.7885 ANGLE = 3637.0661 DIHED = 5449.4669 1-4 NB = 1793.1084 1-4 EEL = 24409.3107 VDWAALS = 29991.3815 EELEC = -311898.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 140390.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195650.5604 EKtot = 49752.6745 EPtot = -245403.2349 BOND = 1378.3581 ANGLE = 3685.7641 DIHED = 5401.6202 1-4 NB = 1790.3723 1-4 EEL = 24494.2221 VDWAALS = 29876.0018 EELEC = -312029.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 140391.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195650.2825 EKtot = 49775.5793 EPtot = -245425.8618 BOND = 1410.3991 ANGLE = 3678.7347 DIHED = 5424.3651 1-4 NB = 1766.3243 1-4 EEL = 24447.8274 VDWAALS = 30051.5896 EELEC = -312205.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 140392.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195649.9623 EKtot = 49760.7635 EPtot = -245410.7258 BOND = 1438.1764 ANGLE = 3667.0211 DIHED = 5361.4408 1-4 NB = 1778.9188 1-4 EEL = 24436.4358 VDWAALS = 29875.1041 EELEC = -311967.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 140393.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195651.3672 EKtot = 49914.0860 EPtot = -245565.4532 BOND = 1408.4116 ANGLE = 3678.8668 DIHED = 5416.2099 1-4 NB = 1798.7535 1-4 EEL = 24427.3245 VDWAALS = 29719.1267 EELEC = -312014.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 140394.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195649.9640 EKtot = 49747.8929 EPtot = -245397.8569 BOND = 1397.3830 ANGLE = 3731.0504 DIHED = 5363.3151 1-4 NB = 1786.5861 1-4 EEL = 24451.1563 VDWAALS = 29764.0846 EELEC = -311891.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 140395.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195649.7360 EKtot = 49775.5773 EPtot = -245425.3133 BOND = 1398.5417 ANGLE = 3693.9886 DIHED = 5449.7179 1-4 NB = 1775.6870 1-4 EEL = 24361.7309 VDWAALS = 30126.8534 EELEC = -312231.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 140396.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195650.6813 EKtot = 49898.3992 EPtot = -245549.0805 BOND = 1422.1094 ANGLE = 3736.2850 DIHED = 5432.5553 1-4 NB = 1792.3068 1-4 EEL = 24435.8271 VDWAALS = 29941.8562 EELEC = -312310.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 140397.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195652.0433 EKtot = 49839.2829 EPtot = -245491.3263 BOND = 1369.9180 ANGLE = 3649.7110 DIHED = 5398.4629 1-4 NB = 1798.7855 1-4 EEL = 24527.3397 VDWAALS = 29644.7801 EELEC = -311880.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 140398.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195651.6959 EKtot = 49661.0490 EPtot = -245312.7449 BOND = 1444.1041 ANGLE = 3666.0893 DIHED = 5434.2257 1-4 NB = 1772.3750 1-4 EEL = 24366.6012 VDWAALS = 29694.7159 EELEC = -311690.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 140399.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195649.6703 EKtot = 49645.7868 EPtot = -245295.4571 BOND = 1425.9590 ANGLE = 3716.5023 DIHED = 5375.5832 1-4 NB = 1768.4696 1-4 EEL = 24416.5795 VDWAALS = 29874.8177 EELEC = -311873.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 140400.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195651.1497 EKtot = 49849.2936 EPtot = -245500.4432 BOND = 1396.4960 ANGLE = 3731.0328 DIHED = 5407.3990 1-4 NB = 1788.1504 1-4 EEL = 24401.4566 VDWAALS = 29778.8977 EELEC = -312003.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 140401.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195652.0681 EKtot = 49984.6877 EPtot = -245636.7558 BOND = 1361.8960 ANGLE = 3720.5681 DIHED = 5421.0000 1-4 NB = 1755.6479 1-4 EEL = 24380.2580 VDWAALS = 29628.5313 EELEC = -311904.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 140402.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195650.3963 EKtot = 49830.9013 EPtot = -245481.2976 BOND = 1414.4842 ANGLE = 3718.3746 DIHED = 5430.5168 1-4 NB = 1781.8267 1-4 EEL = 24458.9278 VDWAALS = 30020.1506 EELEC = -312305.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 140403.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195651.4074 EKtot = 49821.1106 EPtot = -245472.5181 BOND = 1383.6593 ANGLE = 3668.8726 DIHED = 5388.8199 1-4 NB = 1798.6391 1-4 EEL = 24482.2860 VDWAALS = 30095.3335 EELEC = -312290.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 140404.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195650.3273 EKtot = 50037.6085 EPtot = -245687.9358 BOND = 1459.2114 ANGLE = 3669.7561 DIHED = 5389.1517 1-4 NB = 1762.9554 1-4 EEL = 24385.2038 VDWAALS = 29858.8901 EELEC = -312213.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 140405.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195652.2711 EKtot = 49910.6480 EPtot = -245562.9191 BOND = 1353.5389 ANGLE = 3644.9475 DIHED = 5386.5283 1-4 NB = 1815.7946 1-4 EEL = 24461.8073 VDWAALS = 29926.8345 EELEC = -312152.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 140406.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195652.0615 EKtot = 49796.4748 EPtot = -245448.5363 BOND = 1369.4394 ANGLE = 3659.1240 DIHED = 5409.8173 1-4 NB = 1788.1791 1-4 EEL = 24476.7484 VDWAALS = 30130.4422 EELEC = -312282.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 140407.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195650.6455 EKtot = 49945.5893 EPtot = -245596.2348 BOND = 1413.7787 ANGLE = 3616.9511 DIHED = 5372.7234 1-4 NB = 1797.1610 1-4 EEL = 24437.0354 VDWAALS = 29976.9476 EELEC = -312210.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 140408.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195650.7949 EKtot = 50010.9143 EPtot = -245661.7092 BOND = 1343.7143 ANGLE = 3780.2814 DIHED = 5405.1509 1-4 NB = 1775.8548 1-4 EEL = 24381.2959 VDWAALS = 30169.9271 EELEC = -312517.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 140409.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195649.0981 EKtot = 49784.4426 EPtot = -245433.5407 BOND = 1452.4598 ANGLE = 3693.1010 DIHED = 5392.6629 1-4 NB = 1776.3280 1-4 EEL = 24393.3333 VDWAALS = 30045.5282 EELEC = -312186.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 140410.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195652.8108 EKtot = 49757.0922 EPtot = -245409.9030 BOND = 1418.1730 ANGLE = 3627.9941 DIHED = 5394.3293 1-4 NB = 1754.1298 1-4 EEL = 24461.7618 VDWAALS = 29858.9950 EELEC = -311925.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 140411.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195652.3215 EKtot = 49835.2772 EPtot = -245487.5987 BOND = 1361.1451 ANGLE = 3687.4188 DIHED = 5400.5903 1-4 NB = 1774.5488 1-4 EEL = 24429.7055 VDWAALS = 29670.8937 EELEC = -311811.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 140412.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195651.3668 EKtot = 49743.8445 EPtot = -245395.2113 BOND = 1420.5232 ANGLE = 3707.9560 DIHED = 5428.2837 1-4 NB = 1789.8565 1-4 EEL = 24431.8050 VDWAALS = 29675.1753 EELEC = -311848.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 140413.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195651.8773 EKtot = 49899.5649 EPtot = -245551.4422 BOND = 1422.4244 ANGLE = 3720.4676 DIHED = 5403.5608 1-4 NB = 1772.8331 1-4 EEL = 24427.8775 VDWAALS = 29939.4732 EELEC = -312238.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 140414.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195652.3729 EKtot = 49761.2816 EPtot = -245413.6544 BOND = 1402.1798 ANGLE = 3761.5053 DIHED = 5440.4334 1-4 NB = 1776.5122 1-4 EEL = 24384.4294 VDWAALS = 29451.9868 EELEC = -311630.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 140415.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195651.5132 EKtot = 49740.0817 EPtot = -245391.5949 BOND = 1435.7258 ANGLE = 3761.2907 DIHED = 5416.4921 1-4 NB = 1775.1884 1-4 EEL = 24420.2465 VDWAALS = 29676.1045 EELEC = -311876.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 140416.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195651.3108 EKtot = 49977.7357 EPtot = -245629.0466 BOND = 1420.1225 ANGLE = 3758.3838 DIHED = 5434.4522 1-4 NB = 1754.5915 1-4 EEL = 24390.4682 VDWAALS = 29532.7693 EELEC = -311919.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 140417.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195651.4770 EKtot = 49760.3053 EPtot = -245411.7823 BOND = 1394.2948 ANGLE = 3730.0907 DIHED = 5429.8705 1-4 NB = 1809.1631 1-4 EEL = 24448.1644 VDWAALS = 29816.9334 EELEC = -312040.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 140418.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195652.6199 EKtot = 50049.9078 EPtot = -245702.5277 BOND = 1378.1988 ANGLE = 3747.0463 DIHED = 5439.6238 1-4 NB = 1790.0222 1-4 EEL = 24395.4813 VDWAALS = 29459.4784 EELEC = -311912.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 140419.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195652.9917 EKtot = 50001.5832 EPtot = -245654.5749 BOND = 1416.1965 ANGLE = 3739.5922 DIHED = 5404.9698 1-4 NB = 1776.0355 1-4 EEL = 24458.5714 VDWAALS = 29741.9322 EELEC = -312191.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 140420.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195652.9575 EKtot = 49806.6308 EPtot = -245459.5883 BOND = 1418.9535 ANGLE = 3804.4050 DIHED = 5368.4322 1-4 NB = 1805.5473 1-4 EEL = 24448.0494 VDWAALS = 30440.8216 EELEC = -312745.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 140421.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195650.6049 EKtot = 49889.1267 EPtot = -245539.7316 BOND = 1405.8634 ANGLE = 3806.4721 DIHED = 5442.3995 1-4 NB = 1796.6124 1-4 EEL = 24397.3293 VDWAALS = 29353.0139 EELEC = -311741.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 140422.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195650.2102 EKtot = 49791.4294 EPtot = -245441.6396 BOND = 1431.0234 ANGLE = 3752.1696 DIHED = 5443.4065 1-4 NB = 1752.2702 1-4 EEL = 24380.4518 VDWAALS = 29858.9207 EELEC = -312059.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 140423.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195652.3970 EKtot = 49770.1970 EPtot = -245422.5939 BOND = 1406.8095 ANGLE = 3732.5750 DIHED = 5436.8233 1-4 NB = 1789.8402 1-4 EEL = 24368.8855 VDWAALS = 29904.0016 EELEC = -312061.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 140424.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195650.8670 EKtot = 49831.5062 EPtot = -245482.3731 BOND = 1383.4585 ANGLE = 3835.1697 DIHED = 5432.7632 1-4 NB = 1764.6577 1-4 EEL = 24367.4950 VDWAALS = 30006.7781 EELEC = -312272.6954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 140425.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195650.5479 EKtot = 49916.5215 EPtot = -245567.0694 BOND = 1372.7214 ANGLE = 3767.3559 DIHED = 5415.3814 1-4 NB = 1803.2546 1-4 EEL = 24430.1266 VDWAALS = 29517.7498 EELEC = -311873.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 140426.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195652.2225 EKtot = 49962.9556 EPtot = -245615.1781 BOND = 1391.3761 ANGLE = 3724.7211 DIHED = 5360.8780 1-4 NB = 1833.7709 1-4 EEL = 24454.9061 VDWAALS = 29890.3289 EELEC = -312271.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 140427.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195650.7364 EKtot = 49701.2346 EPtot = -245351.9710 BOND = 1367.9345 ANGLE = 3713.1286 DIHED = 5398.5129 1-4 NB = 1832.4773 1-4 EEL = 24423.7939 VDWAALS = 30010.9288 EELEC = -312098.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 140428.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.0717 EKtot = 49815.0213 EPtot = -245466.0930 BOND = 1342.8435 ANGLE = 3742.9105 DIHED = 5430.7494 1-4 NB = 1819.3669 1-4 EEL = 24466.2332 VDWAALS = 29829.9291 EELEC = -312098.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 140429.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195652.6983 EKtot = 50211.6105 EPtot = -245864.3088 BOND = 1325.9075 ANGLE = 3733.4120 DIHED = 5354.1043 1-4 NB = 1823.8398 1-4 EEL = 24457.2093 VDWAALS = 29907.0261 EELEC = -312465.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 140430.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195650.7441 EKtot = 49846.4317 EPtot = -245497.1758 BOND = 1404.7713 ANGLE = 3808.5246 DIHED = 5399.7061 1-4 NB = 1766.7417 1-4 EEL = 24383.6199 VDWAALS = 30257.0987 EELEC = -312517.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 140431.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195651.5268 EKtot = 50053.0371 EPtot = -245704.5639 BOND = 1373.7768 ANGLE = 3759.8358 DIHED = 5404.9695 1-4 NB = 1780.9783 1-4 EEL = 24438.5264 VDWAALS = 29847.0262 EELEC = -312309.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 140432.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195652.2699 EKtot = 50149.0271 EPtot = -245801.2970 BOND = 1450.5309 ANGLE = 3736.8269 DIHED = 5395.7967 1-4 NB = 1792.8722 1-4 EEL = 24446.9011 VDWAALS = 29985.0048 EELEC = -312609.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 140433.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195649.7436 EKtot = 49706.3691 EPtot = -245356.1127 BOND = 1426.8360 ANGLE = 3786.2121 DIHED = 5420.5186 1-4 NB = 1801.7808 1-4 EEL = 24379.8748 VDWAALS = 29983.3807 EELEC = -312154.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 140434.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195650.4017 EKtot = 49980.5957 EPtot = -245630.9974 BOND = 1391.4681 ANGLE = 3823.7912 DIHED = 5414.0335 1-4 NB = 1783.6941 1-4 EEL = 24354.3462 VDWAALS = 29774.3384 EELEC = -312172.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 140435.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195651.5828 EKtot = 49951.1314 EPtot = -245602.7142 BOND = 1390.2899 ANGLE = 3673.8465 DIHED = 5436.5537 1-4 NB = 1815.5391 1-4 EEL = 24471.5020 VDWAALS = 29967.6990 EELEC = -312358.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 140436.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195652.2135 EKtot = 49807.1338 EPtot = -245459.3473 BOND = 1396.6779 ANGLE = 3689.6934 DIHED = 5434.5516 1-4 NB = 1775.1026 1-4 EEL = 24411.9607 VDWAALS = 29993.7120 EELEC = -312161.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 140437.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195651.6156 EKtot = 49643.2576 EPtot = -245294.8732 BOND = 1428.7023 ANGLE = 3746.7957 DIHED = 5387.4763 1-4 NB = 1813.5511 1-4 EEL = 24417.4537 VDWAALS = 29640.3874 EELEC = -311729.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 140438.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195651.3266 EKtot = 49738.6685 EPtot = -245389.9951 BOND = 1420.9264 ANGLE = 3744.6837 DIHED = 5404.8909 1-4 NB = 1803.0202 1-4 EEL = 24379.2538 VDWAALS = 29711.4066 EELEC = -311854.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 140439.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195652.3484 EKtot = 49835.6523 EPtot = -245488.0007 BOND = 1361.0544 ANGLE = 3729.8467 DIHED = 5430.6802 1-4 NB = 1801.8445 1-4 EEL = 24404.1183 VDWAALS = 29964.5595 EELEC = -312180.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 140440.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195651.9136 EKtot = 49902.8853 EPtot = -245554.7989 BOND = 1405.6781 ANGLE = 3702.2269 DIHED = 5392.3857 1-4 NB = 1781.8872 1-4 EEL = 24413.8296 VDWAALS = 30142.8931 EELEC = -312393.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 140441.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195650.6433 EKtot = 49908.1389 EPtot = -245558.7823 BOND = 1390.4203 ANGLE = 3671.0555 DIHED = 5422.3095 1-4 NB = 1788.8445 1-4 EEL = 24425.8522 VDWAALS = 29962.3380 EELEC = -312219.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 140442.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195650.8028 EKtot = 49942.6300 EPtot = -245593.4328 BOND = 1364.1991 ANGLE = 3734.6353 DIHED = 5387.6071 1-4 NB = 1777.6213 1-4 EEL = 24407.4969 VDWAALS = 29913.5267 EELEC = -312178.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 140443.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195651.2798 EKtot = 49818.1010 EPtot = -245469.3808 BOND = 1389.4159 ANGLE = 3753.6430 DIHED = 5432.0604 1-4 NB = 1791.7702 1-4 EEL = 24395.4896 VDWAALS = 29575.4689 EELEC = -311807.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 140444.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195651.6934 EKtot = 49863.3238 EPtot = -245515.0172 BOND = 1375.1891 ANGLE = 3839.3914 DIHED = 5394.5816 1-4 NB = 1781.6939 1-4 EEL = 24457.5271 VDWAALS = 30240.8487 EELEC = -312604.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 140445.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195651.3234 EKtot = 49747.1516 EPtot = -245398.4750 BOND = 1438.1924 ANGLE = 3680.9171 DIHED = 5400.0749 1-4 NB = 1785.3992 1-4 EEL = 24406.6905 VDWAALS = 29878.4032 EELEC = -311988.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 140446.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195651.8301 EKtot = 49685.2355 EPtot = -245337.0656 BOND = 1405.2043 ANGLE = 3701.7909 DIHED = 5405.3710 1-4 NB = 1767.9462 1-4 EEL = 24382.9711 VDWAALS = 30131.3021 EELEC = -312131.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 140447.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195652.6805 EKtot = 49931.6434 EPtot = -245584.3239 BOND = 1369.8187 ANGLE = 3721.5634 DIHED = 5395.9915 1-4 NB = 1781.8802 1-4 EEL = 24451.4515 VDWAALS = 30181.1807 EELEC = -312486.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 140448.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195651.9392 EKtot = 50083.9223 EPtot = -245735.8616 BOND = 1412.9973 ANGLE = 3723.4090 DIHED = 5415.4966 1-4 NB = 1796.7035 1-4 EEL = 24433.6639 VDWAALS = 29817.6115 EELEC = -312335.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 140449.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195650.8314 EKtot = 49872.9141 EPtot = -245523.7455 BOND = 1464.3070 ANGLE = 3677.5080 DIHED = 5409.6333 1-4 NB = 1750.1978 1-4 EEL = 24354.7280 VDWAALS = 30011.6781 EELEC = -312191.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 140450.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195651.7593 EKtot = 50051.2440 EPtot = -245703.0033 BOND = 1358.6165 ANGLE = 3765.3511 DIHED = 5431.6355 1-4 NB = 1794.2807 1-4 EEL = 24477.9392 VDWAALS = 30146.0650 EELEC = -312676.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 140451.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195651.2843 EKtot = 49731.9611 EPtot = -245383.2454 BOND = 1420.3638 ANGLE = 3815.9526 DIHED = 5388.9764 1-4 NB = 1799.4066 1-4 EEL = 24463.0146 VDWAALS = 29738.2320 EELEC = -312009.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 140452.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195650.4917 EKtot = 49969.1189 EPtot = -245619.6106 BOND = 1423.0535 ANGLE = 3760.0913 DIHED = 5408.5344 1-4 NB = 1761.6966 1-4 EEL = 24408.4341 VDWAALS = 30261.1124 EELEC = -312642.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 140453.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195651.5421 EKtot = 49970.9048 EPtot = -245622.4469 BOND = 1374.7106 ANGLE = 3675.0416 DIHED = 5381.6967 1-4 NB = 1794.4067 1-4 EEL = 24424.0252 VDWAALS = 30024.8597 EELEC = -312297.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 140454.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195651.1210 EKtot = 49890.2946 EPtot = -245541.4156 BOND = 1388.3746 ANGLE = 3727.8703 DIHED = 5391.9224 1-4 NB = 1811.1341 1-4 EEL = 24464.4830 VDWAALS = 29710.0514 EELEC = -312035.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 140455.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195651.3164 EKtot = 49893.8762 EPtot = -245545.1926 BOND = 1386.2282 ANGLE = 3787.1540 DIHED = 5439.3778 1-4 NB = 1827.5409 1-4 EEL = 24452.9114 VDWAALS = 29885.3224 EELEC = -312323.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 140456.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195650.0424 EKtot = 49920.2705 EPtot = -245570.3129 BOND = 1430.9203 ANGLE = 3817.1286 DIHED = 5408.7559 1-4 NB = 1781.8631 1-4 EEL = 24458.2317 VDWAALS = 29762.9126 EELEC = -312230.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 140457.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195650.1115 EKtot = 49884.0481 EPtot = -245534.1596 BOND = 1400.5180 ANGLE = 3693.9873 DIHED = 5452.2455 1-4 NB = 1798.5823 1-4 EEL = 24398.9160 VDWAALS = 29932.5797 EELEC = -312210.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 140458.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195650.7161 EKtot = 49805.7874 EPtot = -245456.5035 BOND = 1352.2745 ANGLE = 3705.0981 DIHED = 5415.4881 1-4 NB = 1802.5064 1-4 EEL = 24392.7969 VDWAALS = 29528.4097 EELEC = -311653.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 140459.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195650.9628 EKtot = 49867.0950 EPtot = -245518.0577 BOND = 1406.7948 ANGLE = 3647.0105 DIHED = 5373.8536 1-4 NB = 1786.9488 1-4 EEL = 24426.2179 VDWAALS = 29800.4580 EELEC = -311959.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 140460.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195651.0250 EKtot = 49884.5982 EPtot = -245535.6233 BOND = 1381.3662 ANGLE = 3674.6412 DIHED = 5418.0243 1-4 NB = 1824.5553 1-4 EEL = 24475.8436 VDWAALS = 30046.4791 EELEC = -312356.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 140461.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195649.5167 EKtot = 49776.0054 EPtot = -245425.5221 BOND = 1453.9392 ANGLE = 3741.2168 DIHED = 5395.5524 1-4 NB = 1767.2613 1-4 EEL = 24382.9646 VDWAALS = 29738.6225 EELEC = -311905.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 140462.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195650.8519 EKtot = 49756.1921 EPtot = -245407.0439 BOND = 1445.1836 ANGLE = 3679.2525 DIHED = 5440.7594 1-4 NB = 1769.3699 1-4 EEL = 24399.0080 VDWAALS = 29702.6664 EELEC = -311843.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 140463.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195651.0326 EKtot = 49837.1575 EPtot = -245488.1901 BOND = 1414.6280 ANGLE = 3749.8754 DIHED = 5406.7182 1-4 NB = 1788.2333 1-4 EEL = 24466.3956 VDWAALS = 29300.9271 EELEC = -311614.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 140464.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195651.6449 EKtot = 49940.9049 EPtot = -245592.5497 BOND = 1398.6190 ANGLE = 3735.9231 DIHED = 5398.1855 1-4 NB = 1772.8027 1-4 EEL = 24434.5433 VDWAALS = 29520.1639 EELEC = -311852.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 140465.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195651.2911 EKtot = 49900.6018 EPtot = -245551.8929 BOND = 1371.3201 ANGLE = 3699.3511 DIHED = 5401.3840 1-4 NB = 1803.3550 1-4 EEL = 24467.2299 VDWAALS = 30160.3283 EELEC = -312454.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 140466.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195651.3217 EKtot = 49998.1037 EPtot = -245649.4254 BOND = 1399.7093 ANGLE = 3701.0263 DIHED = 5416.8341 1-4 NB = 1785.1654 1-4 EEL = 24467.6840 VDWAALS = 30193.9758 EELEC = -312613.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 140467.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195650.4473 EKtot = 49838.5630 EPtot = -245489.0103 BOND = 1400.9412 ANGLE = 3718.0227 DIHED = 5405.7488 1-4 NB = 1784.4994 1-4 EEL = 24390.6050 VDWAALS = 30022.1103 EELEC = -312210.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 140468.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195652.4206 EKtot = 49829.8955 EPtot = -245482.3161 BOND = 1392.8312 ANGLE = 3717.1289 DIHED = 5446.7489 1-4 NB = 1770.3408 1-4 EEL = 24431.7305 VDWAALS = 30160.3970 EELEC = -312401.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 140469.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195650.8766 EKtot = 49942.6673 EPtot = -245593.5439 BOND = 1395.3496 ANGLE = 3726.9863 DIHED = 5361.1475 1-4 NB = 1819.3850 1-4 EEL = 24432.9764 VDWAALS = 30462.6704 EELEC = -312792.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 140470.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195650.7885 EKtot = 49727.7317 EPtot = -245378.5203 BOND = 1386.9875 ANGLE = 3718.2995 DIHED = 5376.2374 1-4 NB = 1801.4895 1-4 EEL = 24450.1923 VDWAALS = 29741.0527 EELEC = -311852.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 140471.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195650.2281 EKtot = 49704.0550 EPtot = -245354.2830 BOND = 1404.1707 ANGLE = 3686.5440 DIHED = 5420.6365 1-4 NB = 1782.9840 1-4 EEL = 24420.5328 VDWAALS = 29721.5413 EELEC = -311790.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 140472.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195651.5755 EKtot = 50016.8184 EPtot = -245668.3940 BOND = 1382.3261 ANGLE = 3695.8674 DIHED = 5435.2371 1-4 NB = 1790.9219 1-4 EEL = 24459.5385 VDWAALS = 29887.2871 EELEC = -312319.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 140473.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195650.4802 EKtot = 49956.5561 EPtot = -245607.0363 BOND = 1366.4168 ANGLE = 3778.6646 DIHED = 5464.5572 1-4 NB = 1797.8590 1-4 EEL = 24408.6941 VDWAALS = 29645.4068 EELEC = -312068.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 140474.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195648.8471 EKtot = 49921.8453 EPtot = -245570.6924 BOND = 1370.6467 ANGLE = 3711.6465 DIHED = 5423.7848 1-4 NB = 1797.6969 1-4 EEL = 24438.0919 VDWAALS = 29616.1305 EELEC = -311928.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 140475.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195650.1303 EKtot = 49648.3557 EPtot = -245298.4860 BOND = 1345.7288 ANGLE = 3663.2746 DIHED = 5390.9341 1-4 NB = 1795.1557 1-4 EEL = 24417.8388 VDWAALS = 29538.2471 EELEC = -311449.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 140476.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195650.6542 EKtot = 49953.6359 EPtot = -245604.2901 BOND = 1389.1043 ANGLE = 3675.3655 DIHED = 5401.2972 1-4 NB = 1800.9452 1-4 EEL = 24486.5709 VDWAALS = 29566.1009 EELEC = -311923.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 140477.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195648.8708 EKtot = 49768.5346 EPtot = -245417.4054 BOND = 1475.4163 ANGLE = 3589.8522 DIHED = 5361.8104 1-4 NB = 1789.7446 1-4 EEL = 24428.1192 VDWAALS = 29748.6759 EELEC = -311811.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 140478.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195648.8818 EKtot = 50014.6147 EPtot = -245663.4965 BOND = 1398.2268 ANGLE = 3702.2724 DIHED = 5418.9971 1-4 NB = 1782.7368 1-4 EEL = 24443.9086 VDWAALS = 29576.9584 EELEC = -311986.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 140479.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195649.6107 EKtot = 49659.9459 EPtot = -245309.5566 BOND = 1361.2347 ANGLE = 3717.7434 DIHED = 5365.6137 1-4 NB = 1755.9138 1-4 EEL = 24453.3054 VDWAALS = 30027.2614 EELEC = -311990.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 140480.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195649.2760 EKtot = 49639.4105 EPtot = -245288.6864 BOND = 1363.6364 ANGLE = 3730.2164 DIHED = 5405.2470 1-4 NB = 1784.1569 1-4 EEL = 24386.8136 VDWAALS = 30123.5080 EELEC = -312082.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 140481.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195650.4115 EKtot = 49635.7486 EPtot = -245286.1601 BOND = 1386.4657 ANGLE = 3636.4617 DIHED = 5420.5274 1-4 NB = 1780.8996 1-4 EEL = 24405.3946 VDWAALS = 29619.9399 EELEC = -311535.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 140482.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195649.6809 EKtot = 49847.0351 EPtot = -245496.7160 BOND = 1340.0193 ANGLE = 3721.5053 DIHED = 5355.2686 1-4 NB = 1799.9188 1-4 EEL = 24406.0966 VDWAALS = 30379.9518 EELEC = -312499.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 140483.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195648.7941 EKtot = 49802.3718 EPtot = -245451.1659 BOND = 1387.0535 ANGLE = 3660.6259 DIHED = 5396.5508 1-4 NB = 1773.7126 1-4 EEL = 24430.6297 VDWAALS = 29880.7449 EELEC = -311980.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 140484.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -195648.8648 EKtot = 49551.6285 EPtot = -245200.4932 BOND = 1354.2508 ANGLE = 3740.1259 DIHED = 5392.8982 1-4 NB = 1803.3701 1-4 EEL = 24432.2894 VDWAALS = 30389.5159 EELEC = -312312.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 140485.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195650.8289 EKtot = 50063.5801 EPtot = -245714.4090 BOND = 1323.1337 ANGLE = 3670.8551 DIHED = 5393.8517 1-4 NB = 1796.2710 1-4 EEL = 24464.5332 VDWAALS = 29538.8928 EELEC = -311901.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 140486.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195649.5148 EKtot = 49702.3901 EPtot = -245351.9049 BOND = 1392.5281 ANGLE = 3645.8819 DIHED = 5353.9528 1-4 NB = 1782.4276 1-4 EEL = 24399.8853 VDWAALS = 29947.3309 EELEC = -311873.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 140487.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195649.4409 EKtot = 49747.0091 EPtot = -245396.4500 BOND = 1347.2034 ANGLE = 3628.3135 DIHED = 5408.1344 1-4 NB = 1766.3275 1-4 EEL = 24428.6112 VDWAALS = 29589.1480 EELEC = -311564.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 140488.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195650.2292 EKtot = 49833.0720 EPtot = -245483.3012 BOND = 1387.2621 ANGLE = 3624.6702 DIHED = 5392.2601 1-4 NB = 1766.3296 1-4 EEL = 24378.7416 VDWAALS = 29740.9690 EELEC = -311773.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 140489.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195651.2229 EKtot = 49889.8841 EPtot = -245541.1070 BOND = 1353.2326 ANGLE = 3684.3142 DIHED = 5369.6357 1-4 NB = 1770.3793 1-4 EEL = 24353.2621 VDWAALS = 30019.3179 EELEC = -312091.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 140490.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195650.8314 EKtot = 49983.9996 EPtot = -245634.8310 BOND = 1357.2904 ANGLE = 3724.0902 DIHED = 5354.0478 1-4 NB = 1788.4289 1-4 EEL = 24358.7441 VDWAALS = 30550.4905 EELEC = -312767.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 140491.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195650.2906 EKtot = 49849.6725 EPtot = -245499.9631 BOND = 1366.1361 ANGLE = 3673.0965 DIHED = 5369.8361 1-4 NB = 1768.6849 1-4 EEL = 24415.9234 VDWAALS = 29932.5064 EELEC = -312026.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 140492.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195651.5161 EKtot = 49989.2883 EPtot = -245640.8044 BOND = 1349.0982 ANGLE = 3714.9780 DIHED = 5431.2722 1-4 NB = 1781.0623 1-4 EEL = 24394.2025 VDWAALS = 29940.6978 EELEC = -312252.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 140493.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195649.8081 EKtot = 49786.3855 EPtot = -245436.1936 BOND = 1427.0095 ANGLE = 3746.9066 DIHED = 5378.9734 1-4 NB = 1749.7716 1-4 EEL = 24357.8175 VDWAALS = 30003.3130 EELEC = -312099.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 140494.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195650.3342 EKtot = 49886.4807 EPtot = -245536.8148 BOND = 1400.5533 ANGLE = 3762.6440 DIHED = 5375.7945 1-4 NB = 1761.6475 1-4 EEL = 24447.6629 VDWAALS = 30198.6934 EELEC = -312483.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 140495.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195651.4416 EKtot = 50046.7507 EPtot = -245698.1923 BOND = 1361.3893 ANGLE = 3724.1254 DIHED = 5365.7002 1-4 NB = 1773.2112 1-4 EEL = 24432.1824 VDWAALS = 29810.9482 EELEC = -312165.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 140496.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195651.4470 EKtot = 49863.9814 EPtot = -245515.4285 BOND = 1364.5434 ANGLE = 3659.7131 DIHED = 5395.0021 1-4 NB = 1798.8166 1-4 EEL = 24446.0131 VDWAALS = 29748.5377 EELEC = -311928.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 140497.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195651.2072 EKtot = 49912.7830 EPtot = -245563.9902 BOND = 1391.7049 ANGLE = 3649.0626 DIHED = 5404.8166 1-4 NB = 1799.8056 1-4 EEL = 24376.5328 VDWAALS = 29887.4883 EELEC = -312073.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 140498.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195649.6945 EKtot = 49693.3995 EPtot = -245343.0940 BOND = 1382.8437 ANGLE = 3718.1589 DIHED = 5369.9990 1-4 NB = 1769.9484 1-4 EEL = 24351.1436 VDWAALS = 29812.1136 EELEC = -311747.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 140499.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -195649.1813 EKtot = 49567.0670 EPtot = -245216.2483 BOND = 1447.1365 ANGLE = 3693.5011 DIHED = 5357.3551 1-4 NB = 1807.9877 1-4 EEL = 24377.5686 VDWAALS = 29934.8854 EELEC = -311834.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 140500.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195650.6243 EKtot = 49710.2805 EPtot = -245360.9048 BOND = 1382.6281 ANGLE = 3768.5391 DIHED = 5330.3836 1-4 NB = 1767.8738 1-4 EEL = 24392.0094 VDWAALS = 29847.0134 EELEC = -311849.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 140501.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195650.5811 EKtot = 50052.7538 EPtot = -245703.3349 BOND = 1386.3811 ANGLE = 3666.0260 DIHED = 5389.9703 1-4 NB = 1807.9172 1-4 EEL = 24452.3078 VDWAALS = 30106.1886 EELEC = -312512.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 140502.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195652.4499 EKtot = 49883.9480 EPtot = -245536.3979 BOND = 1361.2557 ANGLE = 3617.3455 DIHED = 5432.1085 1-4 NB = 1784.6131 1-4 EEL = 24481.6256 VDWAALS = 30114.3093 EELEC = -312327.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 140503.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195651.4820 EKtot = 49874.6362 EPtot = -245526.1183 BOND = 1407.3079 ANGLE = 3677.4594 DIHED = 5410.0745 1-4 NB = 1791.9526 1-4 EEL = 24400.2720 VDWAALS = 29632.3707 EELEC = -311845.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 140504.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195652.5489 EKtot = 50138.8774 EPtot = -245791.4263 BOND = 1387.7615 ANGLE = 3597.7124 DIHED = 5373.6334 1-4 NB = 1803.7687 1-4 EEL = 24440.1685 VDWAALS = 29847.2764 EELEC = -312241.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 140505.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195652.0621 EKtot = 50130.5366 EPtot = -245782.5987 BOND = 1364.3086 ANGLE = 3663.6409 DIHED = 5420.3819 1-4 NB = 1767.0133 1-4 EEL = 24379.0005 VDWAALS = 30320.4714 EELEC = -312697.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 140506.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195651.1461 EKtot = 49927.6001 EPtot = -245578.7462 BOND = 1380.9560 ANGLE = 3663.5101 DIHED = 5390.7345 1-4 NB = 1796.3426 1-4 EEL = 24430.8753 VDWAALS = 29598.4319 EELEC = -311839.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 140507.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195652.0595 EKtot = 49794.8151 EPtot = -245446.8746 BOND = 1344.3292 ANGLE = 3690.1759 DIHED = 5397.8681 1-4 NB = 1791.8728 1-4 EEL = 24442.0363 VDWAALS = 29664.5976 EELEC = -311777.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 140508.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.2472 EKtot = 49794.0536 EPtot = -245445.3007 BOND = 1374.8470 ANGLE = 3817.1964 DIHED = 5362.5915 1-4 NB = 1777.3507 1-4 EEL = 24382.0089 VDWAALS = 30004.9763 EELEC = -312164.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 140509.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195651.6419 EKtot = 49941.3978 EPtot = -245593.0397 BOND = 1376.0580 ANGLE = 3756.4320 DIHED = 5390.6737 1-4 NB = 1804.0877 1-4 EEL = 24384.2705 VDWAALS = 30011.1227 EELEC = -312315.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 140510.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -195648.8499 EKtot = 49588.8059 EPtot = -245237.6558 BOND = 1414.1879 ANGLE = 3684.7409 DIHED = 5418.1485 1-4 NB = 1789.5400 1-4 EEL = 24474.6500 VDWAALS = 29539.5421 EELEC = -311558.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 140511.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195650.7160 EKtot = 49617.3710 EPtot = -245268.0870 BOND = 1314.4959 ANGLE = 3748.0338 DIHED = 5400.1198 1-4 NB = 1796.4231 1-4 EEL = 24447.4826 VDWAALS = 29810.3025 EELEC = -311784.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 140512.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195652.2892 EKtot = 50167.4450 EPtot = -245819.7341 BOND = 1339.7648 ANGLE = 3626.7682 DIHED = 5413.4244 1-4 NB = 1788.9097 1-4 EEL = 24423.6458 VDWAALS = 29727.2862 EELEC = -312139.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 140513.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195652.2667 EKtot = 49741.3636 EPtot = -245393.6303 BOND = 1368.5535 ANGLE = 3695.6980 DIHED = 5382.0113 1-4 NB = 1789.7143 1-4 EEL = 24415.9726 VDWAALS = 29969.1852 EELEC = -312014.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 140514.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195651.5245 EKtot = 49957.8025 EPtot = -245609.3270 BOND = 1398.4019 ANGLE = 3649.6740 DIHED = 5449.3771 1-4 NB = 1789.1448 1-4 EEL = 24383.3205 VDWAALS = 30140.4755 EELEC = -312419.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 140515.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195650.6986 EKtot = 49990.5798 EPtot = -245641.2784 BOND = 1375.3346 ANGLE = 3645.1622 DIHED = 5409.6543 1-4 NB = 1777.9006 1-4 EEL = 24488.4526 VDWAALS = 29918.0273 EELEC = -312255.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 140516.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195651.5685 EKtot = 49813.9829 EPtot = -245465.5514 BOND = 1293.3734 ANGLE = 3630.4666 DIHED = 5413.5184 1-4 NB = 1791.7249 1-4 EEL = 24465.2748 VDWAALS = 29685.2091 EELEC = -311745.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 140517.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195649.6113 EKtot = 49841.4632 EPtot = -245491.0745 BOND = 1366.9294 ANGLE = 3651.7772 DIHED = 5432.5244 1-4 NB = 1799.7291 1-4 EEL = 24422.0466 VDWAALS = 30482.6720 EELEC = -312646.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 140518.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195650.1867 EKtot = 49776.0468 EPtot = -245426.2335 BOND = 1434.2473 ANGLE = 3583.4755 DIHED = 5447.8771 1-4 NB = 1740.3591 1-4 EEL = 24358.2174 VDWAALS = 29985.7474 EELEC = -311976.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 140519.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195650.5183 EKtot = 49794.8173 EPtot = -245445.3356 BOND = 1375.5923 ANGLE = 3646.1074 DIHED = 5408.8086 1-4 NB = 1790.3574 1-4 EEL = 24485.3669 VDWAALS = 29686.5806 EELEC = -311838.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 140520.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195651.2629 EKtot = 50021.4217 EPtot = -245672.6847 BOND = 1391.7924 ANGLE = 3619.7913 DIHED = 5408.2048 1-4 NB = 1796.4849 1-4 EEL = 24412.0107 VDWAALS = 30031.6243 EELEC = -312332.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 140521.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195651.9774 EKtot = 50018.5662 EPtot = -245670.5436 BOND = 1386.4706 ANGLE = 3593.8861 DIHED = 5404.8109 1-4 NB = 1814.5467 1-4 EEL = 24443.9135 VDWAALS = 29863.6091 EELEC = -312177.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 140522.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195651.2014 EKtot = 49856.1892 EPtot = -245507.3906 BOND = 1423.0689 ANGLE = 3650.7585 DIHED = 5371.6213 1-4 NB = 1785.4505 1-4 EEL = 24381.9160 VDWAALS = 29977.6424 EELEC = -312097.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 140523.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195650.5803 EKtot = 49714.4922 EPtot = -245365.0724 BOND = 1395.3974 ANGLE = 3724.2057 DIHED = 5402.0126 1-4 NB = 1781.3459 1-4 EEL = 24350.2594 VDWAALS = 29622.6206 EELEC = -311640.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 140524.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195649.9515 EKtot = 49743.8564 EPtot = -245393.8078 BOND = 1447.1542 ANGLE = 3663.7701 DIHED = 5371.9170 1-4 NB = 1773.1844 1-4 EEL = 24409.3330 VDWAALS = 29563.0872 EELEC = -311622.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 140525.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195648.6932 EKtot = 49892.3282 EPtot = -245541.0214 BOND = 1447.6383 ANGLE = 3653.8684 DIHED = 5426.4982 1-4 NB = 1782.0396 1-4 EEL = 24405.7710 VDWAALS = 29958.6325 EELEC = -312215.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 140526.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195650.9938 EKtot = 49855.3298 EPtot = -245506.3236 BOND = 1415.0020 ANGLE = 3680.3118 DIHED = 5449.9571 1-4 NB = 1769.1293 1-4 EEL = 24425.9666 VDWAALS = 30190.9074 EELEC = -312437.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 140527.000 TEMP(K) = 299.51 PRESS = 0.0 Etot = -195651.7057 EKtot = 49388.4684 EPtot = -245040.1741 BOND = 1382.2320 ANGLE = 3676.9508 DIHED = 5395.8547 1-4 NB = 1800.0321 1-4 EEL = 24407.3863 VDWAALS = 29290.6071 EELEC = -310993.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 140528.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195650.4921 EKtot = 49965.3109 EPtot = -245615.8030 BOND = 1415.4114 ANGLE = 3671.3227 DIHED = 5396.1191 1-4 NB = 1811.8612 1-4 EEL = 24435.3081 VDWAALS = 30455.5089 EELEC = -312801.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 140529.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195650.2956 EKtot = 50007.4151 EPtot = -245657.7108 BOND = 1380.6842 ANGLE = 3674.3265 DIHED = 5408.5212 1-4 NB = 1778.5868 1-4 EEL = 24426.0287 VDWAALS = 30094.5944 EELEC = -312420.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 140530.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195649.0630 EKtot = 49740.6373 EPtot = -245389.7002 BOND = 1399.3970 ANGLE = 3802.6427 DIHED = 5408.1293 1-4 NB = 1763.5606 1-4 EEL = 24388.8268 VDWAALS = 30164.1328 EELEC = -312316.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 140531.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195650.8770 EKtot = 49881.8532 EPtot = -245532.7302 BOND = 1370.8673 ANGLE = 3760.2983 DIHED = 5440.9493 1-4 NB = 1768.4200 1-4 EEL = 24407.5586 VDWAALS = 29742.0590 EELEC = -312022.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 140532.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195651.7550 EKtot = 49754.8324 EPtot = -245406.5874 BOND = 1394.4087 ANGLE = 3659.2500 DIHED = 5402.0682 1-4 NB = 1804.5890 1-4 EEL = 24442.5630 VDWAALS = 30119.6053 EELEC = -312229.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 140533.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195650.3731 EKtot = 49824.1440 EPtot = -245474.5172 BOND = 1415.5530 ANGLE = 3819.0750 DIHED = 5412.5322 1-4 NB = 1762.4426 1-4 EEL = 24427.7415 VDWAALS = 29609.3274 EELEC = -311921.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 140534.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195651.5452 EKtot = 50069.2297 EPtot = -245720.7749 BOND = 1401.0355 ANGLE = 3722.3387 DIHED = 5354.2316 1-4 NB = 1797.5207 1-4 EEL = 24369.8918 VDWAALS = 30063.1250 EELEC = -312428.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 140535.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195650.7275 EKtot = 49619.5987 EPtot = -245270.3262 BOND = 1407.7242 ANGLE = 3667.2595 DIHED = 5379.2492 1-4 NB = 1780.0194 1-4 EEL = 24462.7025 VDWAALS = 29698.3199 EELEC = -311665.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 140536.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195650.5106 EKtot = 49869.2143 EPtot = -245519.7249 BOND = 1415.8955 ANGLE = 3732.6172 DIHED = 5407.8625 1-4 NB = 1769.1586 1-4 EEL = 24328.0449 VDWAALS = 29818.6423 EELEC = -311991.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 140537.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195651.5051 EKtot = 49860.8613 EPtot = -245512.3664 BOND = 1389.8065 ANGLE = 3743.8908 DIHED = 5395.1831 1-4 NB = 1801.3928 1-4 EEL = 24428.0181 VDWAALS = 30114.2130 EELEC = -312384.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 140538.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195650.0594 EKtot = 49825.4957 EPtot = -245475.5551 BOND = 1391.0394 ANGLE = 3725.3858 DIHED = 5412.1771 1-4 NB = 1793.5663 1-4 EEL = 24399.1364 VDWAALS = 29775.0846 EELEC = -311971.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 140539.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195650.0911 EKtot = 49649.5733 EPtot = -245299.6644 BOND = 1456.2527 ANGLE = 3861.7127 DIHED = 5388.1349 1-4 NB = 1753.2074 1-4 EEL = 24335.4055 VDWAALS = 29929.8489 EELEC = -312024.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 140540.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195650.6976 EKtot = 49691.0985 EPtot = -245341.7962 BOND = 1382.7154 ANGLE = 3726.1367 DIHED = 5419.3566 1-4 NB = 1796.2870 1-4 EEL = 24366.1935 VDWAALS = 30024.4414 EELEC = -312056.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 140541.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195651.2178 EKtot = 49828.7760 EPtot = -245479.9938 BOND = 1398.3187 ANGLE = 3697.1338 DIHED = 5416.1125 1-4 NB = 1792.6943 1-4 EEL = 24415.9914 VDWAALS = 30008.5504 EELEC = -312208.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 140542.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195651.7232 EKtot = 49777.4480 EPtot = -245429.1712 BOND = 1373.4199 ANGLE = 3696.1990 DIHED = 5385.7530 1-4 NB = 1783.6885 1-4 EEL = 24361.4087 VDWAALS = 29674.2763 EELEC = -311703.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 140543.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195650.4859 EKtot = 49766.9261 EPtot = -245417.4120 BOND = 1373.6613 ANGLE = 3723.9159 DIHED = 5403.4848 1-4 NB = 1798.4779 1-4 EEL = 24421.9742 VDWAALS = 29977.9841 EELEC = -312116.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 140544.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195652.1776 EKtot = 49976.1852 EPtot = -245628.3627 BOND = 1355.7167 ANGLE = 3686.5779 DIHED = 5408.7784 1-4 NB = 1778.0519 1-4 EEL = 24441.1112 VDWAALS = 29553.5032 EELEC = -311852.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 140545.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195651.0592 EKtot = 49990.8113 EPtot = -245641.8706 BOND = 1472.6745 ANGLE = 3774.7958 DIHED = 5379.1984 1-4 NB = 1770.3151 1-4 EEL = 24370.9012 VDWAALS = 30016.5122 EELEC = -312426.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 140546.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195651.8520 EKtot = 49754.3569 EPtot = -245406.2088 BOND = 1349.8333 ANGLE = 3672.5715 DIHED = 5368.8994 1-4 NB = 1803.0366 1-4 EEL = 24453.4806 VDWAALS = 29849.9411 EELEC = -311903.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 140547.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195650.8076 EKtot = 50038.9311 EPtot = -245689.7387 BOND = 1360.7089 ANGLE = 3718.6612 DIHED = 5470.5106 1-4 NB = 1800.7405 1-4 EEL = 24477.9711 VDWAALS = 30118.7982 EELEC = -312637.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 140548.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195651.2865 EKtot = 49799.2627 EPtot = -245450.5493 BOND = 1395.1175 ANGLE = 3684.5101 DIHED = 5413.1884 1-4 NB = 1783.7036 1-4 EEL = 24441.1838 VDWAALS = 29881.6480 EELEC = -312049.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 140549.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195650.7732 EKtot = 49978.8659 EPtot = -245629.6391 BOND = 1381.0241 ANGLE = 3744.9459 DIHED = 5353.3377 1-4 NB = 1784.2848 1-4 EEL = 24334.3898 VDWAALS = 30220.8203 EELEC = -312448.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 140550.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195649.8116 EKtot = 49805.6941 EPtot = -245455.5056 BOND = 1331.6002 ANGLE = 3705.6810 DIHED = 5418.6096 1-4 NB = 1792.1327 1-4 EEL = 24379.9193 VDWAALS = 30232.1587 EELEC = -312315.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 140551.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195649.6813 EKtot = 49671.9983 EPtot = -245321.6796 BOND = 1424.4469 ANGLE = 3658.1733 DIHED = 5422.4807 1-4 NB = 1787.2421 1-4 EEL = 24411.3680 VDWAALS = 29968.8693 EELEC = -311994.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 140552.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195650.6534 EKtot = 49796.6404 EPtot = -245447.2938 BOND = 1384.8985 ANGLE = 3719.3840 DIHED = 5394.2409 1-4 NB = 1772.1481 1-4 EEL = 24386.6536 VDWAALS = 30264.9508 EELEC = -312369.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 140553.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195652.4007 EKtot = 49886.0787 EPtot = -245538.4794 BOND = 1333.5354 ANGLE = 3785.9403 DIHED = 5424.2962 1-4 NB = 1794.9165 1-4 EEL = 24401.1746 VDWAALS = 29810.7924 EELEC = -312089.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 140554.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195651.4475 EKtot = 49855.1448 EPtot = -245506.5922 BOND = 1413.5145 ANGLE = 3708.1757 DIHED = 5383.0099 1-4 NB = 1768.3125 1-4 EEL = 24397.6655 VDWAALS = 29978.9993 EELEC = -312156.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 140555.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195652.2332 EKtot = 50119.3398 EPtot = -245771.5730 BOND = 1376.4677 ANGLE = 3680.9609 DIHED = 5383.0133 1-4 NB = 1786.7303 1-4 EEL = 24367.7834 VDWAALS = 29884.8933 EELEC = -312251.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 140556.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195653.6412 EKtot = 50063.3440 EPtot = -245716.9852 BOND = 1360.4335 ANGLE = 3687.3636 DIHED = 5395.2410 1-4 NB = 1785.4365 1-4 EEL = 24416.5503 VDWAALS = 29962.0661 EELEC = -312324.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 140557.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195650.4075 EKtot = 49718.6324 EPtot = -245369.0399 BOND = 1438.9901 ANGLE = 3723.5583 DIHED = 5408.0648 1-4 NB = 1791.9836 1-4 EEL = 24426.8430 VDWAALS = 29931.5450 EELEC = -312090.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 140558.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195650.2572 EKtot = 49663.5084 EPtot = -245313.7655 BOND = 1410.0766 ANGLE = 3759.7513 DIHED = 5373.6359 1-4 NB = 1796.1835 1-4 EEL = 24455.0352 VDWAALS = 29993.7700 EELEC = -312102.2180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 140559.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195651.2845 EKtot = 49814.2306 EPtot = -245465.5152 BOND = 1430.3604 ANGLE = 3657.7548 DIHED = 5397.3478 1-4 NB = 1808.6925 1-4 EEL = 24383.6887 VDWAALS = 29559.1226 EELEC = -311702.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 140560.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195651.7428 EKtot = 49712.3328 EPtot = -245364.0756 BOND = 1348.8532 ANGLE = 3646.7328 DIHED = 5391.2732 1-4 NB = 1801.1385 1-4 EEL = 24468.9527 VDWAALS = 30045.2506 EELEC = -312066.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 140561.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -195649.1493 EKtot = 49601.6409 EPtot = -245250.7902 BOND = 1382.8322 ANGLE = 3830.0963 DIHED = 5407.5112 1-4 NB = 1793.7391 1-4 EEL = 24446.6991 VDWAALS = 29979.5813 EELEC = -312091.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 140562.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195651.6235 EKtot = 49878.7538 EPtot = -245530.3773 BOND = 1369.3848 ANGLE = 3776.7499 DIHED = 5401.2667 1-4 NB = 1772.8776 1-4 EEL = 24419.2708 VDWAALS = 29791.9003 EELEC = -312061.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 140563.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195652.3491 EKtot = 50000.0551 EPtot = -245652.4042 BOND = 1418.5142 ANGLE = 3667.5210 DIHED = 5345.8703 1-4 NB = 1815.2118 1-4 EEL = 24403.4680 VDWAALS = 29951.4795 EELEC = -312254.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 140564.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195650.4592 EKtot = 49864.3751 EPtot = -245514.8343 BOND = 1384.6341 ANGLE = 3787.3925 DIHED = 5382.1369 1-4 NB = 1768.8042 1-4 EEL = 24345.5492 VDWAALS = 29836.8535 EELEC = -312020.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 140565.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195650.2062 EKtot = 49922.8177 EPtot = -245573.0239 BOND = 1451.2632 ANGLE = 3718.9897 DIHED = 5384.2347 1-4 NB = 1787.3836 1-4 EEL = 24420.2465 VDWAALS = 30013.4278 EELEC = -312348.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 140566.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195650.7662 EKtot = 49933.1341 EPtot = -245583.9003 BOND = 1439.9026 ANGLE = 3763.7455 DIHED = 5401.3742 1-4 NB = 1796.6113 1-4 EEL = 24449.3996 VDWAALS = 30195.6046 EELEC = -312630.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 140567.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195650.9401 EKtot = 49883.7381 EPtot = -245534.6782 BOND = 1410.0480 ANGLE = 3739.5997 DIHED = 5394.8008 1-4 NB = 1787.5953 1-4 EEL = 24504.3546 VDWAALS = 29665.8795 EELEC = -312036.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 140568.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195650.3667 EKtot = 49618.4579 EPtot = -245268.8246 BOND = 1414.2843 ANGLE = 3744.9594 DIHED = 5400.4918 1-4 NB = 1803.8646 1-4 EEL = 24392.2778 VDWAALS = 29598.7260 EELEC = -311623.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 140569.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195650.4468 EKtot = 49689.4001 EPtot = -245339.8470 BOND = 1348.3979 ANGLE = 3768.7077 DIHED = 5409.8026 1-4 NB = 1795.7755 1-4 EEL = 24340.5314 VDWAALS = 29685.1880 EELEC = -311688.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 140570.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195651.4039 EKtot = 49973.4688 EPtot = -245624.8727 BOND = 1393.2994 ANGLE = 3753.6587 DIHED = 5411.4238 1-4 NB = 1759.7265 1-4 EEL = 24360.5043 VDWAALS = 30015.1743 EELEC = -312318.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 140571.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195652.3520 EKtot = 49895.5945 EPtot = -245547.9465 BOND = 1431.1492 ANGLE = 3693.5518 DIHED = 5381.9065 1-4 NB = 1800.1953 1-4 EEL = 24440.3067 VDWAALS = 29379.3904 EELEC = -311674.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 140572.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195652.4559 EKtot = 49923.2370 EPtot = -245575.6929 BOND = 1359.0900 ANGLE = 3738.0698 DIHED = 5373.4407 1-4 NB = 1782.3922 1-4 EEL = 24455.7580 VDWAALS = 29727.4484 EELEC = -312011.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 140573.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195648.4578 EKtot = 49727.4759 EPtot = -245375.9337 BOND = 1458.7627 ANGLE = 3752.6603 DIHED = 5410.2498 1-4 NB = 1782.1072 1-4 EEL = 24372.0888 VDWAALS = 29654.5236 EELEC = -311806.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 140574.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195650.6115 EKtot = 49837.6602 EPtot = -245488.2717 BOND = 1448.4572 ANGLE = 3662.6002 DIHED = 5469.8107 1-4 NB = 1801.3606 1-4 EEL = 24365.4410 VDWAALS = 29847.4739 EELEC = -312083.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 140575.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195651.3504 EKtot = 49848.2800 EPtot = -245499.6303 BOND = 1410.7481 ANGLE = 3787.9922 DIHED = 5413.5053 1-4 NB = 1795.5747 1-4 EEL = 24323.4868 VDWAALS = 29895.6015 EELEC = -312126.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 140576.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195649.9963 EKtot = 49934.0605 EPtot = -245584.0568 BOND = 1392.7237 ANGLE = 3753.1970 DIHED = 5436.3689 1-4 NB = 1778.8572 1-4 EEL = 24407.1146 VDWAALS = 30086.0755 EELEC = -312438.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 140577.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195651.8485 EKtot = 49901.7113 EPtot = -245553.5598 BOND = 1407.2689 ANGLE = 3662.5955 DIHED = 5373.1156 1-4 NB = 1781.5481 1-4 EEL = 24526.2545 VDWAALS = 30114.2878 EELEC = -312418.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 140578.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195651.5964 EKtot = 50004.0106 EPtot = -245655.6070 BOND = 1385.9965 ANGLE = 3715.2945 DIHED = 5450.2468 1-4 NB = 1755.4876 1-4 EEL = 24392.2510 VDWAALS = 29851.2426 EELEC = -312206.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 140579.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195652.7895 EKtot = 50004.7927 EPtot = -245657.5822 BOND = 1365.5057 ANGLE = 3652.5583 DIHED = 5386.3104 1-4 NB = 1772.2610 1-4 EEL = 24482.3565 VDWAALS = 30090.1415 EELEC = -312406.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 140580.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195652.2934 EKtot = 49908.9752 EPtot = -245561.2686 BOND = 1374.8930 ANGLE = 3751.0539 DIHED = 5403.3492 1-4 NB = 1788.3164 1-4 EEL = 24398.5112 VDWAALS = 29662.2135 EELEC = -311939.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 140581.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195650.7033 EKtot = 49939.2306 EPtot = -245589.9339 BOND = 1384.4316 ANGLE = 3712.0885 DIHED = 5395.1676 1-4 NB = 1781.2455 1-4 EEL = 24365.3670 VDWAALS = 29293.2399 EELEC = -311521.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 140582.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195650.9472 EKtot = 49894.8633 EPtot = -245545.8105 BOND = 1412.9412 ANGLE = 3646.7369 DIHED = 5400.2899 1-4 NB = 1825.5660 1-4 EEL = 24382.5247 VDWAALS = 29671.9251 EELEC = -311885.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 140583.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -195650.4853 EKtot = 49487.1596 EPtot = -245137.6449 BOND = 1384.7474 ANGLE = 3788.9295 DIHED = 5397.7662 1-4 NB = 1789.4540 1-4 EEL = 24374.0008 VDWAALS = 29680.5367 EELEC = -311553.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 140584.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195652.7327 EKtot = 50068.9750 EPtot = -245721.7077 BOND = 1365.6248 ANGLE = 3636.4241 DIHED = 5369.6954 1-4 NB = 1809.8875 1-4 EEL = 24364.0311 VDWAALS = 30419.6307 EELEC = -312687.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 140585.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195651.8137 EKtot = 49861.8828 EPtot = -245513.6965 BOND = 1384.3720 ANGLE = 3756.6472 DIHED = 5403.7985 1-4 NB = 1806.2276 1-4 EEL = 24309.9332 VDWAALS = 29966.3715 EELEC = -312141.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 140586.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195652.0223 EKtot = 50030.0576 EPtot = -245682.0799 BOND = 1379.7539 ANGLE = 3644.6314 DIHED = 5414.1951 1-4 NB = 1765.7418 1-4 EEL = 24352.4327 VDWAALS = 29593.6546 EELEC = -311832.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 140587.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195652.4309 EKtot = 49806.6598 EPtot = -245459.0907 BOND = 1365.8178 ANGLE = 3680.0131 DIHED = 5405.6629 1-4 NB = 1771.5374 1-4 EEL = 24423.1614 VDWAALS = 30034.0648 EELEC = -312139.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 140588.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195651.8762 EKtot = 49650.7565 EPtot = -245302.6328 BOND = 1330.5020 ANGLE = 3719.3114 DIHED = 5378.4853 1-4 NB = 1770.6347 1-4 EEL = 24363.5888 VDWAALS = 30102.3902 EELEC = -311967.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 140589.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195651.5944 EKtot = 49727.5618 EPtot = -245379.1562 BOND = 1388.6970 ANGLE = 3686.5654 DIHED = 5356.7054 1-4 NB = 1809.4762 1-4 EEL = 24430.4551 VDWAALS = 30189.8176 EELEC = -312240.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 140590.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195651.6087 EKtot = 49792.5865 EPtot = -245444.1951 BOND = 1384.1959 ANGLE = 3712.4980 DIHED = 5391.2706 1-4 NB = 1782.2914 1-4 EEL = 24361.6927 VDWAALS = 29760.5849 EELEC = -311836.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 140591.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195651.0989 EKtot = 50029.3424 EPtot = -245680.4412 BOND = 1341.7274 ANGLE = 3680.9182 DIHED = 5413.0820 1-4 NB = 1782.9829 1-4 EEL = 24391.4518 VDWAALS = 29902.6138 EELEC = -312193.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 140592.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195651.4421 EKtot = 50043.2001 EPtot = -245694.6422 BOND = 1393.9349 ANGLE = 3644.0732 DIHED = 5381.0293 1-4 NB = 1775.4010 1-4 EEL = 24396.0783 VDWAALS = 29893.2869 EELEC = -312178.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 140593.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195651.9692 EKtot = 50083.4756 EPtot = -245735.4448 BOND = 1353.1532 ANGLE = 3708.6158 DIHED = 5384.3176 1-4 NB = 1780.8904 1-4 EEL = 24404.5597 VDWAALS = 30095.0132 EELEC = -312461.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 140594.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195652.0202 EKtot = 49837.7729 EPtot = -245489.7931 BOND = 1387.7353 ANGLE = 3706.2249 DIHED = 5403.4735 1-4 NB = 1780.5914 1-4 EEL = 24396.4979 VDWAALS = 29952.6985 EELEC = -312117.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 140595.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195651.0744 EKtot = 49784.0723 EPtot = -245435.1466 BOND = 1361.3821 ANGLE = 3682.4692 DIHED = 5360.9725 1-4 NB = 1765.3849 1-4 EEL = 24371.1852 VDWAALS = 29965.4737 EELEC = -311942.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 140596.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195650.7027 EKtot = 49652.6765 EPtot = -245303.3791 BOND = 1378.1046 ANGLE = 3689.8515 DIHED = 5401.4209 1-4 NB = 1795.2012 1-4 EEL = 24414.2832 VDWAALS = 30056.7171 EELEC = -312038.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 140597.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195650.2205 EKtot = 49839.6328 EPtot = -245489.8533 BOND = 1375.7114 ANGLE = 3678.9083 DIHED = 5388.5639 1-4 NB = 1781.6478 1-4 EEL = 24350.1991 VDWAALS = 30074.7785 EELEC = -312139.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 140598.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195651.4316 EKtot = 50020.4725 EPtot = -245671.9041 BOND = 1402.1413 ANGLE = 3635.8487 DIHED = 5375.1141 1-4 NB = 1783.1785 1-4 EEL = 24483.9984 VDWAALS = 30270.5230 EELEC = -312622.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 140599.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195652.4458 EKtot = 49853.9618 EPtot = -245506.4075 BOND = 1359.7702 ANGLE = 3635.4342 DIHED = 5397.6531 1-4 NB = 1780.1931 1-4 EEL = 24399.0456 VDWAALS = 29673.6211 EELEC = -311752.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 140600.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195651.6626 EKtot = 49727.2227 EPtot = -245378.8854 BOND = 1364.3231 ANGLE = 3657.7072 DIHED = 5402.8870 1-4 NB = 1765.8446 1-4 EEL = 24382.2934 VDWAALS = 30319.5994 EELEC = -312271.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 140601.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195650.1502 EKtot = 49702.4476 EPtot = -245352.5978 BOND = 1372.4178 ANGLE = 3659.7541 DIHED = 5378.2997 1-4 NB = 1765.0844 1-4 EEL = 24356.9076 VDWAALS = 29763.0575 EELEC = -311648.1190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 140602.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195650.7734 EKtot = 49886.7085 EPtot = -245537.4820 BOND = 1333.0943 ANGLE = 3648.2784 DIHED = 5416.0089 1-4 NB = 1788.3367 1-4 EEL = 24404.5854 VDWAALS = 29731.8568 EELEC = -311859.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 140603.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195651.9098 EKtot = 50072.2581 EPtot = -245724.1679 BOND = 1333.6771 ANGLE = 3602.7041 DIHED = 5391.3072 1-4 NB = 1804.6247 1-4 EEL = 24406.5482 VDWAALS = 29927.7307 EELEC = -312190.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 140604.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195650.6098 EKtot = 49814.2987 EPtot = -245464.9085 BOND = 1424.1549 ANGLE = 3711.4471 DIHED = 5402.0331 1-4 NB = 1779.7864 1-4 EEL = 24410.9877 VDWAALS = 29910.8919 EELEC = -312104.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 140605.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195650.7872 EKtot = 50041.5162 EPtot = -245692.3034 BOND = 1418.4606 ANGLE = 3621.7050 DIHED = 5387.3272 1-4 NB = 1794.2844 1-4 EEL = 24470.5509 VDWAALS = 29819.7762 EELEC = -312204.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 140606.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195652.1025 EKtot = 49788.9875 EPtot = -245441.0900 BOND = 1389.9264 ANGLE = 3744.8097 DIHED = 5359.0715 1-4 NB = 1752.0713 1-4 EEL = 24338.4318 VDWAALS = 29666.7273 EELEC = -311692.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 140607.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195651.9014 EKtot = 49888.9144 EPtot = -245540.8158 BOND = 1345.7919 ANGLE = 3690.6560 DIHED = 5397.8292 1-4 NB = 1804.4144 1-4 EEL = 24432.9619 VDWAALS = 29654.6256 EELEC = -311867.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 140608.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195650.4777 EKtot = 50112.5798 EPtot = -245763.0575 BOND = 1362.0153 ANGLE = 3693.7578 DIHED = 5391.2091 1-4 NB = 1781.5445 1-4 EEL = 24405.1684 VDWAALS = 29955.7870 EELEC = -312352.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 140609.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195651.0763 EKtot = 49893.5987 EPtot = -245544.6750 BOND = 1415.4689 ANGLE = 3710.5038 DIHED = 5408.9072 1-4 NB = 1767.2466 1-4 EEL = 24383.3807 VDWAALS = 29807.1785 EELEC = -312037.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 140610.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195649.6313 EKtot = 49797.4561 EPtot = -245447.0874 BOND = 1377.8991 ANGLE = 3729.6219 DIHED = 5388.2909 1-4 NB = 1804.6626 1-4 EEL = 24325.0754 VDWAALS = 29463.2226 EELEC = -311535.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 140611.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195652.0477 EKtot = 49897.3963 EPtot = -245549.4440 BOND = 1433.6622 ANGLE = 3741.8004 DIHED = 5362.6927 1-4 NB = 1765.5048 1-4 EEL = 24428.0484 VDWAALS = 30133.3618 EELEC = -312414.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 140612.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195650.2672 EKtot = 50105.2860 EPtot = -245755.5532 BOND = 1359.3727 ANGLE = 3719.4871 DIHED = 5372.6981 1-4 NB = 1824.3285 1-4 EEL = 24436.2446 VDWAALS = 29900.4097 EELEC = -312368.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 140613.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195651.5043 EKtot = 49959.5517 EPtot = -245611.0560 BOND = 1353.2018 ANGLE = 3702.6081 DIHED = 5379.5381 1-4 NB = 1785.9412 1-4 EEL = 24419.0927 VDWAALS = 30057.7226 EELEC = -312309.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 140614.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195652.0570 EKtot = 50001.4903 EPtot = -245653.5473 BOND = 1425.0909 ANGLE = 3693.0545 DIHED = 5430.4513 1-4 NB = 1790.1894 1-4 EEL = 24401.6373 VDWAALS = 29641.1657 EELEC = -312035.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 140615.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195653.4047 EKtot = 49889.3965 EPtot = -245542.8012 BOND = 1410.3647 ANGLE = 3730.2587 DIHED = 5407.7371 1-4 NB = 1793.1465 1-4 EEL = 24363.2953 VDWAALS = 29851.5266 EELEC = -312099.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 140616.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195651.3693 EKtot = 50102.8304 EPtot = -245754.1998 BOND = 1405.4130 ANGLE = 3715.7846 DIHED = 5391.4175 1-4 NB = 1777.6110 1-4 EEL = 24363.6229 VDWAALS = 30153.8103 EELEC = -312561.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 140617.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195649.5330 EKtot = 49848.5746 EPtot = -245498.1077 BOND = 1413.2123 ANGLE = 3779.7160 DIHED = 5381.5408 1-4 NB = 1789.8948 1-4 EEL = 24340.0292 VDWAALS = 29783.0173 EELEC = -311985.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 140618.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195651.2122 EKtot = 49723.1171 EPtot = -245374.3294 BOND = 1413.0999 ANGLE = 3738.4483 DIHED = 5402.1628 1-4 NB = 1771.7155 1-4 EEL = 24367.2084 VDWAALS = 29805.4685 EELEC = -311872.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 140619.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195650.7738 EKtot = 50005.0097 EPtot = -245655.7834 BOND = 1395.4744 ANGLE = 3751.7583 DIHED = 5417.9255 1-4 NB = 1765.9200 1-4 EEL = 24327.8012 VDWAALS = 29705.3253 EELEC = -312019.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 140620.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195650.7974 EKtot = 49905.1116 EPtot = -245555.9090 BOND = 1420.8855 ANGLE = 3696.7488 DIHED = 5363.3696 1-4 NB = 1789.9894 1-4 EEL = 24492.3037 VDWAALS = 29805.9968 EELEC = -312125.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 140621.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195650.5865 EKtot = 49680.2643 EPtot = -245330.8508 BOND = 1421.6456 ANGLE = 3728.3122 DIHED = 5373.8467 1-4 NB = 1789.6854 1-4 EEL = 24398.3925 VDWAALS = 29722.1162 EELEC = -311764.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 140622.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195651.8915 EKtot = 50059.4901 EPtot = -245711.3815 BOND = 1373.7975 ANGLE = 3670.0432 DIHED = 5437.3913 1-4 NB = 1808.6879 1-4 EEL = 24359.0434 VDWAALS = 30366.5351 EELEC = -312726.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 140623.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.3904 EKtot = 49793.3505 EPtot = -245444.7409 BOND = 1384.6941 ANGLE = 3655.5456 DIHED = 5376.0397 1-4 NB = 1792.2499 1-4 EEL = 24423.6310 VDWAALS = 30134.5896 EELEC = -312211.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 140624.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195652.3608 EKtot = 49897.8961 EPtot = -245550.2570 BOND = 1381.3041 ANGLE = 3738.1438 DIHED = 5389.7922 1-4 NB = 1756.0905 1-4 EEL = 24342.3511 VDWAALS = 30336.6539 EELEC = -312494.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 140625.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195651.6597 EKtot = 49878.6550 EPtot = -245530.3147 BOND = 1433.7911 ANGLE = 3688.6807 DIHED = 5414.4114 1-4 NB = 1796.6218 1-4 EEL = 24395.7303 VDWAALS = 29920.0227 EELEC = -312179.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 140626.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195652.3393 EKtot = 49955.6474 EPtot = -245607.9867 BOND = 1388.9994 ANGLE = 3685.0095 DIHED = 5401.1779 1-4 NB = 1814.6690 1-4 EEL = 24433.8615 VDWAALS = 29731.6575 EELEC = -312063.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 140627.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195651.9772 EKtot = 50110.1046 EPtot = -245762.0817 BOND = 1350.3987 ANGLE = 3705.7178 DIHED = 5420.5604 1-4 NB = 1786.1139 1-4 EEL = 24432.4109 VDWAALS = 29752.2715 EELEC = -312209.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 140628.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195651.3621 EKtot = 50045.6499 EPtot = -245697.0119 BOND = 1442.4620 ANGLE = 3684.1855 DIHED = 5377.3584 1-4 NB = 1779.8071 1-4 EEL = 24350.9045 VDWAALS = 29658.5931 EELEC = -311990.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 140629.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.9871 EKtot = 49794.5183 EPtot = -245446.5054 BOND = 1403.3248 ANGLE = 3704.0141 DIHED = 5361.3356 1-4 NB = 1799.6020 1-4 EEL = 24480.7316 VDWAALS = 30151.2460 EELEC = -312346.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 140630.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195651.5750 EKtot = 49743.0114 EPtot = -245394.5864 BOND = 1395.1965 ANGLE = 3756.5194 DIHED = 5375.6276 1-4 NB = 1805.0470 1-4 EEL = 24459.3814 VDWAALS = 30248.9371 EELEC = -312435.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 140631.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195651.2567 EKtot = 49908.3584 EPtot = -245559.6151 BOND = 1436.0915 ANGLE = 3727.3542 DIHED = 5363.1063 1-4 NB = 1791.6365 1-4 EEL = 24457.0111 VDWAALS = 29899.4328 EELEC = -312234.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 140632.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195652.4481 EKtot = 49878.7730 EPtot = -245531.2211 BOND = 1412.4231 ANGLE = 3717.1251 DIHED = 5436.4874 1-4 NB = 1786.7208 1-4 EEL = 24466.5410 VDWAALS = 30016.1390 EELEC = -312366.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 140633.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195652.0318 EKtot = 49963.1843 EPtot = -245615.2162 BOND = 1393.9083 ANGLE = 3709.0020 DIHED = 5436.3612 1-4 NB = 1796.5878 1-4 EEL = 24401.8804 VDWAALS = 29975.9014 EELEC = -312328.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 140634.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195649.9808 EKtot = 49702.2071 EPtot = -245352.1879 BOND = 1396.0602 ANGLE = 3725.4087 DIHED = 5448.3310 1-4 NB = 1823.0583 1-4 EEL = 24459.2396 VDWAALS = 29956.9866 EELEC = -312161.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 140635.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195651.1509 EKtot = 49871.6835 EPtot = -245522.8344 BOND = 1427.7586 ANGLE = 3703.7044 DIHED = 5381.2694 1-4 NB = 1763.9086 1-4 EEL = 24317.5954 VDWAALS = 29847.3321 EELEC = -311964.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 140636.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195652.6997 EKtot = 50064.2778 EPtot = -245716.9774 BOND = 1387.4626 ANGLE = 3720.5995 DIHED = 5389.8358 1-4 NB = 1789.0347 1-4 EEL = 24390.9291 VDWAALS = 30043.3554 EELEC = -312438.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 140637.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195652.4564 EKtot = 49810.2888 EPtot = -245462.7452 BOND = 1395.4135 ANGLE = 3749.5786 DIHED = 5423.7721 1-4 NB = 1769.9802 1-4 EEL = 24404.9849 VDWAALS = 29936.5649 EELEC = -312143.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 140638.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.1509 EKtot = 49814.8721 EPtot = -245466.0229 BOND = 1358.6705 ANGLE = 3740.1417 DIHED = 5421.6696 1-4 NB = 1832.8919 1-4 EEL = 24379.6560 VDWAALS = 29633.0845 EELEC = -311832.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 140639.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195650.8335 EKtot = 49826.2067 EPtot = -245477.0403 BOND = 1392.7595 ANGLE = 3754.9631 DIHED = 5404.1896 1-4 NB = 1797.5803 1-4 EEL = 24333.4075 VDWAALS = 29478.9297 EELEC = -311638.8699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 140640.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195648.8651 EKtot = 49952.5174 EPtot = -245601.3825 BOND = 1445.9954 ANGLE = 3652.5384 DIHED = 5400.7795 1-4 NB = 1800.7114 1-4 EEL = 24458.8310 VDWAALS = 30165.9496 EELEC = -312526.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 140641.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195651.0454 EKtot = 49786.7575 EPtot = -245437.8029 BOND = 1422.5207 ANGLE = 3694.0476 DIHED = 5395.4316 1-4 NB = 1809.8592 1-4 EEL = 24405.7080 VDWAALS = 29845.5719 EELEC = -312010.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 140642.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195651.8513 EKtot = 49710.4075 EPtot = -245362.2588 BOND = 1461.5471 ANGLE = 3644.3589 DIHED = 5453.1880 1-4 NB = 1793.1182 1-4 EEL = 24335.3624 VDWAALS = 29804.8280 EELEC = -311854.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 140643.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195651.5499 EKtot = 49860.9423 EPtot = -245512.4923 BOND = 1371.3688 ANGLE = 3772.6665 DIHED = 5440.1438 1-4 NB = 1801.2000 1-4 EEL = 24334.1452 VDWAALS = 30084.8682 EELEC = -312316.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 140644.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195653.6101 EKtot = 50122.8168 EPtot = -245776.4269 BOND = 1409.6803 ANGLE = 3677.9348 DIHED = 5444.7174 1-4 NB = 1795.2452 1-4 EEL = 24409.5051 VDWAALS = 29937.6579 EELEC = -312451.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 140645.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195651.0297 EKtot = 49899.4496 EPtot = -245550.4794 BOND = 1371.3778 ANGLE = 3779.9971 DIHED = 5406.5224 1-4 NB = 1787.2772 1-4 EEL = 24366.0423 VDWAALS = 30121.6617 EELEC = -312383.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 140646.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195652.0650 EKtot = 50031.4832 EPtot = -245683.5482 BOND = 1390.6118 ANGLE = 3627.7035 DIHED = 5437.5274 1-4 NB = 1783.1325 1-4 EEL = 24481.1709 VDWAALS = 29808.3565 EELEC = -312212.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 140647.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195651.5804 EKtot = 49997.5860 EPtot = -245649.1665 BOND = 1407.0989 ANGLE = 3698.5937 DIHED = 5390.9295 1-4 NB = 1774.8348 1-4 EEL = 24391.6154 VDWAALS = 30401.0354 EELEC = -312713.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 140648.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195651.0643 EKtot = 49880.6419 EPtot = -245531.7062 BOND = 1445.9240 ANGLE = 3741.7869 DIHED = 5400.8949 1-4 NB = 1795.0401 1-4 EEL = 24441.0837 VDWAALS = 30082.8603 EELEC = -312439.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 140649.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195651.4243 EKtot = 50065.7565 EPtot = -245717.1808 BOND = 1352.7776 ANGLE = 3730.2326 DIHED = 5408.2469 1-4 NB = 1807.0848 1-4 EEL = 24461.6225 VDWAALS = 30202.1386 EELEC = -312679.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 140650.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195651.5182 EKtot = 49910.4728 EPtot = -245561.9910 BOND = 1398.2419 ANGLE = 3690.5680 DIHED = 5379.5619 1-4 NB = 1787.3932 1-4 EEL = 24417.0907 VDWAALS = 29857.2004 EELEC = -312092.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 140651.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195651.2386 EKtot = 49874.5846 EPtot = -245525.8232 BOND = 1404.8846 ANGLE = 3699.6849 DIHED = 5415.2686 1-4 NB = 1815.6902 1-4 EEL = 24451.8383 VDWAALS = 30131.5116 EELEC = -312444.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 140652.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195651.3149 EKtot = 49801.7328 EPtot = -245453.0477 BOND = 1394.6019 ANGLE = 3730.1625 DIHED = 5401.9582 1-4 NB = 1805.9040 1-4 EEL = 24376.2308 VDWAALS = 29749.3166 EELEC = -311911.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 140653.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195651.5223 EKtot = 49866.3563 EPtot = -245517.8786 BOND = 1401.7592 ANGLE = 3720.4484 DIHED = 5400.3585 1-4 NB = 1770.4096 1-4 EEL = 24478.3395 VDWAALS = 29987.6268 EELEC = -312276.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 140654.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195652.7175 EKtot = 49939.3795 EPtot = -245592.0970 BOND = 1329.4989 ANGLE = 3667.4707 DIHED = 5410.9761 1-4 NB = 1824.9607 1-4 EEL = 24481.5571 VDWAALS = 29882.9631 EELEC = -312189.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 140655.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195650.6811 EKtot = 49878.9436 EPtot = -245529.6247 BOND = 1441.6535 ANGLE = 3729.8560 DIHED = 5382.9809 1-4 NB = 1786.8068 1-4 EEL = 24345.6712 VDWAALS = 29998.4818 EELEC = -312215.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 140656.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195650.7764 EKtot = 49933.5319 EPtot = -245584.3083 BOND = 1400.2863 ANGLE = 3652.6179 DIHED = 5390.8504 1-4 NB = 1815.1178 1-4 EEL = 24460.0745 VDWAALS = 30086.0118 EELEC = -312389.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 140657.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195650.6488 EKtot = 49649.2577 EPtot = -245299.9065 BOND = 1361.5140 ANGLE = 3684.3756 DIHED = 5381.5162 1-4 NB = 1784.2377 1-4 EEL = 24426.1423 VDWAALS = 29694.6285 EELEC = -311632.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 140658.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195651.0675 EKtot = 49885.8089 EPtot = -245536.8764 BOND = 1343.5849 ANGLE = 3687.5294 DIHED = 5395.2480 1-4 NB = 1801.2756 1-4 EEL = 24443.1967 VDWAALS = 29648.0195 EELEC = -311855.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 140659.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195651.2851 EKtot = 50136.8118 EPtot = -245788.0968 BOND = 1406.3452 ANGLE = 3688.0968 DIHED = 5389.6514 1-4 NB = 1790.5765 1-4 EEL = 24435.8227 VDWAALS = 29886.5883 EELEC = -312385.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 140660.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -195649.3546 EKtot = 49613.9950 EPtot = -245263.3496 BOND = 1372.3937 ANGLE = 3781.1335 DIHED = 5422.2454 1-4 NB = 1849.5407 1-4 EEL = 24434.4822 VDWAALS = 30006.4673 EELEC = -312129.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 140661.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195649.5225 EKtot = 49924.8964 EPtot = -245574.4190 BOND = 1386.8441 ANGLE = 3714.1868 DIHED = 5397.8420 1-4 NB = 1786.7784 1-4 EEL = 24531.4478 VDWAALS = 29362.1397 EELEC = -311753.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 140662.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195650.9256 EKtot = 49826.3800 EPtot = -245477.3056 BOND = 1414.4603 ANGLE = 3721.2907 DIHED = 5395.8335 1-4 NB = 1769.2191 1-4 EEL = 24405.6611 VDWAALS = 30214.9474 EELEC = -312398.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 140663.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195650.9945 EKtot = 50003.1355 EPtot = -245654.1299 BOND = 1434.6710 ANGLE = 3682.6035 DIHED = 5423.3813 1-4 NB = 1771.2991 1-4 EEL = 24390.0136 VDWAALS = 29861.7453 EELEC = -312217.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 140664.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195648.9309 EKtot = 49679.3787 EPtot = -245328.3096 BOND = 1345.1851 ANGLE = 3749.2344 DIHED = 5345.9136 1-4 NB = 1804.1772 1-4 EEL = 24438.5557 VDWAALS = 30215.8787 EELEC = -312227.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 140665.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195648.9676 EKtot = 49929.7155 EPtot = -245578.6831 BOND = 1408.0836 ANGLE = 3719.8592 DIHED = 5393.3987 1-4 NB = 1784.0939 1-4 EEL = 24415.7981 VDWAALS = 30232.5261 EELEC = -312532.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 140666.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195651.0151 EKtot = 49795.8257 EPtot = -245446.8408 BOND = 1420.4115 ANGLE = 3718.5649 DIHED = 5404.4459 1-4 NB = 1778.8038 1-4 EEL = 24356.0190 VDWAALS = 29691.0001 EELEC = -311816.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 140667.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195650.6450 EKtot = 49868.1182 EPtot = -245518.7631 BOND = 1439.3244 ANGLE = 3646.0352 DIHED = 5436.7253 1-4 NB = 1811.8090 1-4 EEL = 24356.2664 VDWAALS = 30340.5860 EELEC = -312549.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 140668.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195651.3305 EKtot = 49815.1791 EPtot = -245466.5096 BOND = 1365.8871 ANGLE = 3684.5772 DIHED = 5416.5963 1-4 NB = 1787.1631 1-4 EEL = 24424.1677 VDWAALS = 29822.4450 EELEC = -311967.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 140669.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195650.4610 EKtot = 49810.1350 EPtot = -245460.5959 BOND = 1400.4361 ANGLE = 3681.0957 DIHED = 5409.3647 1-4 NB = 1776.8059 1-4 EEL = 24372.8492 VDWAALS = 30145.0769 EELEC = -312246.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 140670.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195650.9628 EKtot = 49963.5432 EPtot = -245614.5060 BOND = 1349.8639 ANGLE = 3791.3546 DIHED = 5363.2296 1-4 NB = 1810.5712 1-4 EEL = 24406.5143 VDWAALS = 30012.7378 EELEC = -312348.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 140671.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195652.2272 EKtot = 49775.1691 EPtot = -245427.3964 BOND = 1358.7310 ANGLE = 3669.5121 DIHED = 5391.0598 1-4 NB = 1800.1970 1-4 EEL = 24448.0918 VDWAALS = 30088.4766 EELEC = -312183.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 140672.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195650.7865 EKtot = 49932.0895 EPtot = -245582.8760 BOND = 1406.5365 ANGLE = 3675.6978 DIHED = 5357.5404 1-4 NB = 1787.1250 1-4 EEL = 24449.4361 VDWAALS = 29946.6628 EELEC = -312205.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 140673.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195651.0441 EKtot = 49667.2635 EPtot = -245318.3076 BOND = 1392.9018 ANGLE = 3679.8583 DIHED = 5385.8523 1-4 NB = 1788.7037 1-4 EEL = 24436.4437 VDWAALS = 29964.7475 EELEC = -311966.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 140674.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195651.0065 EKtot = 49888.6969 EPtot = -245539.7034 BOND = 1433.2228 ANGLE = 3667.7052 DIHED = 5383.0128 1-4 NB = 1761.7312 1-4 EEL = 24342.9649 VDWAALS = 29952.9312 EELEC = -312081.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 140675.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195650.6555 EKtot = 49871.7879 EPtot = -245522.4434 BOND = 1384.3868 ANGLE = 3741.1645 DIHED = 5374.3549 1-4 NB = 1797.3667 1-4 EEL = 24433.1346 VDWAALS = 29817.2863 EELEC = -312070.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 140676.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195651.4571 EKtot = 49673.8720 EPtot = -245325.3291 BOND = 1450.7183 ANGLE = 3670.1410 DIHED = 5381.1669 1-4 NB = 1802.2230 1-4 EEL = 24431.5374 VDWAALS = 29910.9198 EELEC = -311972.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 140677.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195649.7437 EKtot = 49682.0003 EPtot = -245331.7441 BOND = 1383.6436 ANGLE = 3783.7455 DIHED = 5363.1655 1-4 NB = 1788.0604 1-4 EEL = 24423.0147 VDWAALS = 29925.7107 EELEC = -311999.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 140678.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195649.3225 EKtot = 49734.2169 EPtot = -245383.5394 BOND = 1377.1410 ANGLE = 3699.1234 DIHED = 5372.1996 1-4 NB = 1777.5945 1-4 EEL = 24429.9613 VDWAALS = 29585.2679 EELEC = -311624.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 140679.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195650.2611 EKtot = 49819.5163 EPtot = -245469.7774 BOND = 1424.6156 ANGLE = 3755.3652 DIHED = 5362.2961 1-4 NB = 1783.3768 1-4 EEL = 24443.5153 VDWAALS = 29996.7457 EELEC = -312235.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 140680.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195651.8660 EKtot = 49986.0987 EPtot = -245637.9647 BOND = 1333.9374 ANGLE = 3718.0455 DIHED = 5430.4287 1-4 NB = 1791.8230 1-4 EEL = 24489.5688 VDWAALS = 30170.3664 EELEC = -312572.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 140681.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -195649.7096 EKtot = 49526.2566 EPtot = -245175.9663 BOND = 1456.7684 ANGLE = 3713.7931 DIHED = 5395.2559 1-4 NB = 1792.4302 1-4 EEL = 24404.6982 VDWAALS = 29495.5403 EELEC = -311434.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 140682.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195649.4340 EKtot = 49834.6722 EPtot = -245484.1062 BOND = 1398.1771 ANGLE = 3789.5524 DIHED = 5400.8181 1-4 NB = 1784.1663 1-4 EEL = 24347.0245 VDWAALS = 29621.8874 EELEC = -311825.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 140683.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195649.8617 EKtot = 49840.7153 EPtot = -245490.5770 BOND = 1395.7145 ANGLE = 3737.9917 DIHED = 5374.2471 1-4 NB = 1771.0572 1-4 EEL = 24437.9796 VDWAALS = 29212.8577 EELEC = -311420.4247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 140684.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195652.5648 EKtot = 49928.5941 EPtot = -245581.1589 BOND = 1416.0585 ANGLE = 3678.5732 DIHED = 5394.5141 1-4 NB = 1767.6174 1-4 EEL = 24424.2183 VDWAALS = 29954.7686 EELEC = -312216.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 140685.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195649.1769 EKtot = 49789.9300 EPtot = -245439.1069 BOND = 1362.5349 ANGLE = 3770.0769 DIHED = 5407.4496 1-4 NB = 1777.3113 1-4 EEL = 24448.2949 VDWAALS = 30062.5845 EELEC = -312267.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 140686.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195649.8778 EKtot = 49948.2097 EPtot = -245598.0874 BOND = 1417.4342 ANGLE = 3715.2092 DIHED = 5382.2962 1-4 NB = 1775.7220 1-4 EEL = 24386.4158 VDWAALS = 29781.7400 EELEC = -312056.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 140687.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195651.0994 EKtot = 50014.2905 EPtot = -245665.3900 BOND = 1408.9006 ANGLE = 3619.2633 DIHED = 5386.0942 1-4 NB = 1800.9766 1-4 EEL = 24425.9137 VDWAALS = 30126.2155 EELEC = -312432.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 140688.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195649.8745 EKtot = 49822.5416 EPtot = -245472.4161 BOND = 1401.4899 ANGLE = 3722.5965 DIHED = 5394.4735 1-4 NB = 1818.8322 1-4 EEL = 24417.0567 VDWAALS = 29828.0060 EELEC = -312054.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 140689.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195651.2268 EKtot = 49765.3418 EPtot = -245416.5686 BOND = 1343.8160 ANGLE = 3753.5461 DIHED = 5387.7393 1-4 NB = 1786.1505 1-4 EEL = 24411.2643 VDWAALS = 29524.8699 EELEC = -311623.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 140690.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195650.5260 EKtot = 49600.3111 EPtot = -245250.8371 BOND = 1353.4953 ANGLE = 3741.6915 DIHED = 5406.0954 1-4 NB = 1803.5644 1-4 EEL = 24431.3569 VDWAALS = 29665.0259 EELEC = -311652.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 140691.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195651.1435 EKtot = 49897.4378 EPtot = -245548.5813 BOND = 1374.3088 ANGLE = 3840.0309 DIHED = 5418.6272 1-4 NB = 1776.7838 1-4 EEL = 24376.4125 VDWAALS = 30111.8329 EELEC = -312446.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 140692.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195650.5631 EKtot = 50069.9451 EPtot = -245720.5082 BOND = 1412.2129 ANGLE = 3754.7998 DIHED = 5387.6585 1-4 NB = 1791.5062 1-4 EEL = 24426.6634 VDWAALS = 30158.4409 EELEC = -312651.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 140693.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195652.1780 EKtot = 49913.7157 EPtot = -245565.8937 BOND = 1394.4825 ANGLE = 3659.8305 DIHED = 5406.4561 1-4 NB = 1797.3096 1-4 EEL = 24396.5681 VDWAALS = 29989.8104 EELEC = -312210.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 140694.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195650.6484 EKtot = 49788.7443 EPtot = -245439.3927 BOND = 1408.0537 ANGLE = 3746.7547 DIHED = 5424.8590 1-4 NB = 1797.6804 1-4 EEL = 24353.1531 VDWAALS = 29781.9740 EELEC = -311951.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 140695.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195650.4045 EKtot = 50054.0028 EPtot = -245704.4073 BOND = 1412.6214 ANGLE = 3707.2286 DIHED = 5406.7760 1-4 NB = 1817.8862 1-4 EEL = 24472.1855 VDWAALS = 29322.0362 EELEC = -311843.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 140696.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -195651.7119 EKtot = 49576.6443 EPtot = -245228.3562 BOND = 1402.9855 ANGLE = 3742.3133 DIHED = 5398.2255 1-4 NB = 1773.7098 1-4 EEL = 24355.8200 VDWAALS = 29943.7963 EELEC = -311845.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 140697.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195651.7173 EKtot = 49937.8115 EPtot = -245589.5288 BOND = 1375.1657 ANGLE = 3736.7836 DIHED = 5417.1453 1-4 NB = 1782.0655 1-4 EEL = 24409.6886 VDWAALS = 29808.0800 EELEC = -312118.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 140698.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195652.9048 EKtot = 49913.1067 EPtot = -245566.0115 BOND = 1400.6092 ANGLE = 3660.5834 DIHED = 5392.9844 1-4 NB = 1784.9733 1-4 EEL = 24373.2296 VDWAALS = 29838.7347 EELEC = -312017.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 140699.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195650.4965 EKtot = 49794.4022 EPtot = -245444.8987 BOND = 1414.8853 ANGLE = 3692.7087 DIHED = 5353.7068 1-4 NB = 1791.9830 1-4 EEL = 24442.9879 VDWAALS = 29857.8477 EELEC = -311999.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 140700.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195650.8912 EKtot = 49814.5425 EPtot = -245465.4337 BOND = 1382.8076 ANGLE = 3853.1301 DIHED = 5396.7335 1-4 NB = 1747.9534 1-4 EEL = 24343.5284 VDWAALS = 29885.8290 EELEC = -312075.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 140701.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195651.6834 EKtot = 49798.2938 EPtot = -245449.9772 BOND = 1388.8196 ANGLE = 3779.6706 DIHED = 5417.6728 1-4 NB = 1766.2731 1-4 EEL = 24318.8416 VDWAALS = 29909.4727 EELEC = -312030.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 140702.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195649.8271 EKtot = 49878.1700 EPtot = -245527.9971 BOND = 1411.2358 ANGLE = 3711.8565 DIHED = 5415.0533 1-4 NB = 1796.3885 1-4 EEL = 24383.6680 VDWAALS = 30139.5518 EELEC = -312385.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 140703.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195651.1883 EKtot = 49979.9359 EPtot = -245631.1243 BOND = 1429.0486 ANGLE = 3753.5621 DIHED = 5410.1079 1-4 NB = 1781.0877 1-4 EEL = 24389.4639 VDWAALS = 30180.3750 EELEC = -312574.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 140704.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195651.7045 EKtot = 49842.6589 EPtot = -245494.3635 BOND = 1409.2148 ANGLE = 3717.4580 DIHED = 5429.4121 1-4 NB = 1790.2430 1-4 EEL = 24459.0943 VDWAALS = 30132.1878 EELEC = -312431.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 140705.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195650.3556 EKtot = 49692.9181 EPtot = -245343.2737 BOND = 1383.6622 ANGLE = 3748.3022 DIHED = 5379.9029 1-4 NB = 1801.6080 1-4 EEL = 24520.6614 VDWAALS = 29994.3615 EELEC = -312171.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 140706.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195649.2645 EKtot = 49644.4783 EPtot = -245293.7427 BOND = 1373.0055 ANGLE = 3692.1705 DIHED = 5388.3193 1-4 NB = 1824.3507 1-4 EEL = 24452.8066 VDWAALS = 29856.3124 EELEC = -311880.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 140707.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195649.2708 EKtot = 50085.5477 EPtot = -245734.8185 BOND = 1442.0917 ANGLE = 3695.4322 DIHED = 5367.7468 1-4 NB = 1800.8537 1-4 EEL = 24443.7005 VDWAALS = 29546.7248 EELEC = -312031.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 140708.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195651.5711 EKtot = 49945.6640 EPtot = -245597.2351 BOND = 1424.9370 ANGLE = 3656.0579 DIHED = 5399.6734 1-4 NB = 1776.5555 1-4 EEL = 24403.3776 VDWAALS = 29966.6852 EELEC = -312224.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 140709.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195651.3948 EKtot = 49808.0866 EPtot = -245459.4814 BOND = 1397.7133 ANGLE = 3709.1892 DIHED = 5378.0409 1-4 NB = 1769.4252 1-4 EEL = 24447.1455 VDWAALS = 30201.8979 EELEC = -312362.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 140710.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195651.1611 EKtot = 49769.7466 EPtot = -245420.9077 BOND = 1376.1671 ANGLE = 3721.5532 DIHED = 5436.6438 1-4 NB = 1796.2712 1-4 EEL = 24424.7833 VDWAALS = 30109.8198 EELEC = -312286.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 140711.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195651.2782 EKtot = 49794.5260 EPtot = -245445.8042 BOND = 1423.8634 ANGLE = 3746.4363 DIHED = 5400.2510 1-4 NB = 1806.8896 1-4 EEL = 24404.3596 VDWAALS = 29538.9937 EELEC = -311766.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 140712.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195650.2819 EKtot = 50011.1776 EPtot = -245661.4595 BOND = 1344.4663 ANGLE = 3801.0945 DIHED = 5374.9718 1-4 NB = 1778.1841 1-4 EEL = 24406.8515 VDWAALS = 30000.2974 EELEC = -312367.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 140713.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195650.7295 EKtot = 49626.1623 EPtot = -245276.8918 BOND = 1432.4123 ANGLE = 3758.7705 DIHED = 5378.9478 1-4 NB = 1784.6946 1-4 EEL = 24402.3244 VDWAALS = 29743.9520 EELEC = -311777.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 140714.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -195648.8354 EKtot = 49598.8299 EPtot = -245247.6652 BOND = 1453.9691 ANGLE = 3727.6313 DIHED = 5398.0833 1-4 NB = 1790.0676 1-4 EEL = 24427.9872 VDWAALS = 30165.0002 EELEC = -312210.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 140715.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195648.8314 EKtot = 49788.2248 EPtot = -245437.0562 BOND = 1440.7351 ANGLE = 3743.2238 DIHED = 5358.0527 1-4 NB = 1792.2792 1-4 EEL = 24408.8715 VDWAALS = 30168.9956 EELEC = -312349.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 140716.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195652.1036 EKtot = 49876.9069 EPtot = -245529.0105 BOND = 1384.2701 ANGLE = 3648.6609 DIHED = 5402.2756 1-4 NB = 1801.3063 1-4 EEL = 24464.5901 VDWAALS = 30253.3279 EELEC = -312483.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 140717.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195650.7784 EKtot = 49857.8592 EPtot = -245508.6376 BOND = 1382.7332 ANGLE = 3750.9776 DIHED = 5409.8953 1-4 NB = 1769.9729 1-4 EEL = 24425.2150 VDWAALS = 30162.3298 EELEC = -312409.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 140718.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195652.9306 EKtot = 49910.2544 EPtot = -245563.1850 BOND = 1398.8772 ANGLE = 3660.7486 DIHED = 5374.7490 1-4 NB = 1802.1457 1-4 EEL = 24487.6289 VDWAALS = 29621.5223 EELEC = -311908.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 140719.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195651.3356 EKtot = 49871.9139 EPtot = -245523.2495 BOND = 1427.2664 ANGLE = 3730.5461 DIHED = 5356.2356 1-4 NB = 1790.5391 1-4 EEL = 24500.0906 VDWAALS = 30391.4985 EELEC = -312719.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 140720.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195650.6799 EKtot = 49929.1858 EPtot = -245579.8657 BOND = 1391.7296 ANGLE = 3618.5311 DIHED = 5415.4467 1-4 NB = 1799.4292 1-4 EEL = 24481.1190 VDWAALS = 29942.7995 EELEC = -312228.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 140721.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195649.1783 EKtot = 49787.0063 EPtot = -245436.1845 BOND = 1405.7546 ANGLE = 3684.9067 DIHED = 5420.4501 1-4 NB = 1796.8561 1-4 EEL = 24438.0390 VDWAALS = 30324.5562 EELEC = -312506.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 140722.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195651.5604 EKtot = 49887.4519 EPtot = -245539.0123 BOND = 1399.0953 ANGLE = 3663.4732 DIHED = 5371.0949 1-4 NB = 1805.5726 1-4 EEL = 24482.8648 VDWAALS = 29961.3157 EELEC = -312222.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 140723.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195651.4398 EKtot = 49958.0913 EPtot = -245609.5311 BOND = 1350.0245 ANGLE = 3664.4171 DIHED = 5346.8208 1-4 NB = 1815.8762 1-4 EEL = 24455.5511 VDWAALS = 30059.5495 EELEC = -312301.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 140724.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195650.6681 EKtot = 49879.2865 EPtot = -245529.9547 BOND = 1385.9949 ANGLE = 3706.2370 DIHED = 5397.7011 1-4 NB = 1789.4974 1-4 EEL = 24411.5387 VDWAALS = 29909.8719 EELEC = -312130.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 140725.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195651.2745 EKtot = 49757.3437 EPtot = -245408.6182 BOND = 1370.3536 ANGLE = 3676.2779 DIHED = 5385.3130 1-4 NB = 1754.4116 1-4 EEL = 24398.5198 VDWAALS = 29855.4814 EELEC = -311848.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 140726.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195651.8555 EKtot = 49924.6150 EPtot = -245576.4706 BOND = 1366.5188 ANGLE = 3795.9944 DIHED = 5395.5990 1-4 NB = 1794.2708 1-4 EEL = 24385.1501 VDWAALS = 29342.2172 EELEC = -311656.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 140727.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195650.6542 EKtot = 49957.4651 EPtot = -245608.1193 BOND = 1399.6879 ANGLE = 3668.2901 DIHED = 5378.5078 1-4 NB = 1780.9964 1-4 EEL = 24387.4363 VDWAALS = 29891.3498 EELEC = -312114.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 140728.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195650.9258 EKtot = 49892.2668 EPtot = -245543.1926 BOND = 1410.8660 ANGLE = 3668.0964 DIHED = 5389.9964 1-4 NB = 1782.6184 1-4 EEL = 24420.5930 VDWAALS = 29778.2616 EELEC = -311993.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 140729.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195651.6011 EKtot = 49760.5763 EPtot = -245412.1774 BOND = 1401.1880 ANGLE = 3723.5306 DIHED = 5363.2467 1-4 NB = 1775.6138 1-4 EEL = 24429.9447 VDWAALS = 29671.3499 EELEC = -311777.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 140730.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195650.8699 EKtot = 49790.6008 EPtot = -245441.4707 BOND = 1403.2898 ANGLE = 3755.0211 DIHED = 5389.6414 1-4 NB = 1783.2622 1-4 EEL = 24377.7762 VDWAALS = 29635.2965 EELEC = -311785.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 140731.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -195652.3949 EKtot = 50216.2281 EPtot = -245868.6230 BOND = 1351.1813 ANGLE = 3738.6123 DIHED = 5376.5438 1-4 NB = 1768.2724 1-4 EEL = 24404.9531 VDWAALS = 29521.8008 EELEC = -312029.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 140732.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195651.6013 EKtot = 49655.6832 EPtot = -245307.2845 BOND = 1415.8463 ANGLE = 3660.1298 DIHED = 5410.0321 1-4 NB = 1819.7920 1-4 EEL = 24406.5888 VDWAALS = 30021.3340 EELEC = -312041.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 140733.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195651.9092 EKtot = 49853.4611 EPtot = -245505.3703 BOND = 1414.2562 ANGLE = 3681.4907 DIHED = 5389.1950 1-4 NB = 1790.8843 1-4 EEL = 24405.0920 VDWAALS = 30314.4524 EELEC = -312500.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 140734.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195650.7236 EKtot = 49761.3485 EPtot = -245412.0721 BOND = 1394.1345 ANGLE = 3710.5899 DIHED = 5388.5981 1-4 NB = 1758.8238 1-4 EEL = 24385.0408 VDWAALS = 29947.8821 EELEC = -311997.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 140735.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195649.8945 EKtot = 49894.1598 EPtot = -245544.0543 BOND = 1458.6866 ANGLE = 3719.8089 DIHED = 5374.6130 1-4 NB = 1782.0053 1-4 EEL = 24385.5903 VDWAALS = 30112.4135 EELEC = -312377.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 140736.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195651.1171 EKtot = 49822.6357 EPtot = -245473.7528 BOND = 1383.2112 ANGLE = 3767.2870 DIHED = 5401.9117 1-4 NB = 1761.7127 1-4 EEL = 24412.5203 VDWAALS = 29986.9821 EELEC = -312187.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 140737.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195650.9038 EKtot = 49884.9553 EPtot = -245535.8591 BOND = 1376.7482 ANGLE = 3734.6678 DIHED = 5395.6766 1-4 NB = 1819.6183 1-4 EEL = 24371.0751 VDWAALS = 29918.7688 EELEC = -312152.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 140738.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195650.7590 EKtot = 49792.2230 EPtot = -245442.9821 BOND = 1384.7270 ANGLE = 3780.4632 DIHED = 5368.8122 1-4 NB = 1812.7912 1-4 EEL = 24435.1966 VDWAALS = 29571.7135 EELEC = -311796.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 140739.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195649.9835 EKtot = 50003.2599 EPtot = -245653.2434 BOND = 1396.4495 ANGLE = 3715.1542 DIHED = 5423.4846 1-4 NB = 1791.0393 1-4 EEL = 24413.7103 VDWAALS = 29758.9006 EELEC = -312151.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 140740.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195651.4006 EKtot = 49856.9348 EPtot = -245508.3355 BOND = 1379.4871 ANGLE = 3720.2157 DIHED = 5392.8719 1-4 NB = 1750.9430 1-4 EEL = 24328.8790 VDWAALS = 29838.8333 EELEC = -311919.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 140741.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195650.6663 EKtot = 50011.4327 EPtot = -245662.0990 BOND = 1353.5907 ANGLE = 3644.4752 DIHED = 5431.6707 1-4 NB = 1764.9599 1-4 EEL = 24387.1857 VDWAALS = 29883.9895 EELEC = -312127.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 140742.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -195650.0617 EKtot = 49539.4704 EPtot = -245189.5321 BOND = 1370.1731 ANGLE = 3731.4937 DIHED = 5412.9423 1-4 NB = 1778.7416 1-4 EEL = 24429.9668 VDWAALS = 29928.7645 EELEC = -311841.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 140743.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195649.7368 EKtot = 49895.2072 EPtot = -245544.9440 BOND = 1355.6476 ANGLE = 3725.4025 DIHED = 5436.2890 1-4 NB = 1789.8566 1-4 EEL = 24458.9882 VDWAALS = 30417.6857 EELEC = -312728.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 140744.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -195651.6471 EKtot = 49531.5034 EPtot = -245183.1505 BOND = 1334.7892 ANGLE = 3709.0023 DIHED = 5438.4806 1-4 NB = 1792.4693 1-4 EEL = 24511.0492 VDWAALS = 29882.2948 EELEC = -311851.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 140745.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195651.5719 EKtot = 49808.3507 EPtot = -245459.9226 BOND = 1385.0048 ANGLE = 3698.8221 DIHED = 5371.1017 1-4 NB = 1769.0929 1-4 EEL = 24376.5125 VDWAALS = 29759.7038 EELEC = -311820.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 140746.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195650.0947 EKtot = 49771.4375 EPtot = -245421.5322 BOND = 1376.5098 ANGLE = 3723.6951 DIHED = 5439.5653 1-4 NB = 1793.1326 1-4 EEL = 24418.2061 VDWAALS = 29927.6307 EELEC = -312100.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 140747.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195650.7298 EKtot = 49899.7433 EPtot = -245550.4731 BOND = 1331.4476 ANGLE = 3636.1977 DIHED = 5419.6943 1-4 NB = 1812.2921 1-4 EEL = 24456.6121 VDWAALS = 29733.2429 EELEC = -311939.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 140748.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195649.4993 EKtot = 49840.4710 EPtot = -245489.9703 BOND = 1381.8127 ANGLE = 3723.9769 DIHED = 5426.4157 1-4 NB = 1778.7123 1-4 EEL = 24460.4561 VDWAALS = 30041.6224 EELEC = -312302.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 140749.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195650.4266 EKtot = 49771.0648 EPtot = -245421.4914 BOND = 1387.4133 ANGLE = 3662.7283 DIHED = 5416.1767 1-4 NB = 1776.7254 1-4 EEL = 24433.1460 VDWAALS = 29310.9937 EELEC = -311408.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 140750.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195650.4822 EKtot = 49878.4959 EPtot = -245528.9781 BOND = 1352.8620 ANGLE = 3624.8176 DIHED = 5382.5718 1-4 NB = 1774.5999 1-4 EEL = 24437.8135 VDWAALS = 29565.8247 EELEC = -311667.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 140751.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195651.5728 EKtot = 49744.8460 EPtot = -245396.4188 BOND = 1373.6413 ANGLE = 3699.5787 DIHED = 5384.1698 1-4 NB = 1828.6851 1-4 EEL = 24381.5374 VDWAALS = 29705.3465 EELEC = -311769.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 140752.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195650.3413 EKtot = 49989.8169 EPtot = -245640.1581 BOND = 1370.2721 ANGLE = 3732.6595 DIHED = 5430.8058 1-4 NB = 1784.6699 1-4 EEL = 24361.7062 VDWAALS = 29653.5409 EELEC = -311973.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 140753.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195651.3324 EKtot = 49963.1768 EPtot = -245614.5092 BOND = 1355.7905 ANGLE = 3739.9273 DIHED = 5401.7211 1-4 NB = 1762.6414 1-4 EEL = 24390.3354 VDWAALS = 29824.8504 EELEC = -312089.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 140754.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195649.9686 EKtot = 49642.8244 EPtot = -245292.7930 BOND = 1412.4581 ANGLE = 3733.0841 DIHED = 5372.8354 1-4 NB = 1772.5032 1-4 EEL = 24417.6993 VDWAALS = 29798.5881 EELEC = -311799.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 140755.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195648.8503 EKtot = 49981.9567 EPtot = -245630.8069 BOND = 1392.5480 ANGLE = 3644.9027 DIHED = 5418.9979 1-4 NB = 1789.6169 1-4 EEL = 24344.7902 VDWAALS = 29673.9472 EELEC = -311895.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 140756.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195650.8696 EKtot = 50001.0504 EPtot = -245651.9200 BOND = 1423.9176 ANGLE = 3641.9959 DIHED = 5419.2842 1-4 NB = 1785.5756 1-4 EEL = 24392.1443 VDWAALS = 29992.5630 EELEC = -312307.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 140757.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195651.9409 EKtot = 49934.0338 EPtot = -245585.9747 BOND = 1316.9605 ANGLE = 3635.3965 DIHED = 5382.6522 1-4 NB = 1807.6657 1-4 EEL = 24421.0001 VDWAALS = 30045.2885 EELEC = -312194.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 140758.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195652.1605 EKtot = 50038.5809 EPtot = -245690.7414 BOND = 1388.7147 ANGLE = 3652.8305 DIHED = 5421.0117 1-4 NB = 1776.2516 1-4 EEL = 24386.2067 VDWAALS = 29885.8212 EELEC = -312201.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 140759.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195648.6587 EKtot = 50005.2136 EPtot = -245653.8724 BOND = 1409.1386 ANGLE = 3725.3551 DIHED = 5376.5044 1-4 NB = 1776.0663 1-4 EEL = 24399.5179 VDWAALS = 29689.7947 EELEC = -312030.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 140760.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195649.3931 EKtot = 49791.7578 EPtot = -245441.1509 BOND = 1388.1799 ANGLE = 3788.4794 DIHED = 5390.4849 1-4 NB = 1768.4350 1-4 EEL = 24426.9650 VDWAALS = 30004.1506 EELEC = -312207.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 140761.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195651.1548 EKtot = 49739.5783 EPtot = -245390.7330 BOND = 1403.2145 ANGLE = 3651.8720 DIHED = 5400.7864 1-4 NB = 1785.2715 1-4 EEL = 24402.6064 VDWAALS = 30089.2232 EELEC = -312123.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 140762.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195651.9761 EKtot = 49948.6442 EPtot = -245600.6203 BOND = 1419.2154 ANGLE = 3663.4947 DIHED = 5368.2533 1-4 NB = 1765.7477 1-4 EEL = 24444.6052 VDWAALS = 30134.3107 EELEC = -312396.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 140763.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195650.2564 EKtot = 49743.8676 EPtot = -245394.1239 BOND = 1423.1599 ANGLE = 3702.6007 DIHED = 5363.4320 1-4 NB = 1767.0543 1-4 EEL = 24370.6531 VDWAALS = 30093.1740 EELEC = -312114.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 140764.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195649.1843 EKtot = 49832.7936 EPtot = -245481.9779 BOND = 1448.0946 ANGLE = 3713.0081 DIHED = 5321.0104 1-4 NB = 1795.5739 1-4 EEL = 24404.7476 VDWAALS = 29988.7271 EELEC = -312153.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 140765.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195649.0852 EKtot = 49712.2925 EPtot = -245361.3777 BOND = 1394.3870 ANGLE = 3766.1014 DIHED = 5362.4112 1-4 NB = 1778.1286 1-4 EEL = 24379.2379 VDWAALS = 29574.6278 EELEC = -311616.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 140766.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195650.5974 EKtot = 49859.4679 EPtot = -245510.0653 BOND = 1381.4876 ANGLE = 3723.4136 DIHED = 5383.2826 1-4 NB = 1775.0708 1-4 EEL = 24366.1792 VDWAALS = 29921.1767 EELEC = -312060.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 140767.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.3978 EKtot = 49793.1463 EPtot = -245444.5440 BOND = 1396.9472 ANGLE = 3645.7513 DIHED = 5378.7638 1-4 NB = 1811.1383 1-4 EEL = 24409.0254 VDWAALS = 30175.6677 EELEC = -312261.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 140768.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195650.1505 EKtot = 49925.8428 EPtot = -245575.9933 BOND = 1422.6304 ANGLE = 3723.8842 DIHED = 5419.6569 1-4 NB = 1837.6376 1-4 EEL = 24387.5550 VDWAALS = 29763.2837 EELEC = -312130.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 140769.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195648.9793 EKtot = 49993.9581 EPtot = -245642.9374 BOND = 1441.4819 ANGLE = 3748.2439 DIHED = 5372.5449 1-4 NB = 1800.1929 1-4 EEL = 24411.5936 VDWAALS = 29972.6818 EELEC = -312389.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 140770.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195651.0560 EKtot = 49860.8779 EPtot = -245511.9339 BOND = 1378.1787 ANGLE = 3703.3623 DIHED = 5411.2215 1-4 NB = 1775.7588 1-4 EEL = 24388.5814 VDWAALS = 30097.4582 EELEC = -312266.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 140771.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195651.1589 EKtot = 49771.0351 EPtot = -245422.1940 BOND = 1395.2291 ANGLE = 3736.7998 DIHED = 5431.6243 1-4 NB = 1778.8502 1-4 EEL = 24367.9874 VDWAALS = 29678.1965 EELEC = -311810.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 140772.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195651.1074 EKtot = 49945.6717 EPtot = -245596.7791 BOND = 1456.2622 ANGLE = 3775.6242 DIHED = 5375.4690 1-4 NB = 1777.7779 1-4 EEL = 24357.2668 VDWAALS = 29917.3445 EELEC = -312256.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 140773.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195653.2293 EKtot = 49897.4766 EPtot = -245550.7059 BOND = 1387.3615 ANGLE = 3666.9020 DIHED = 5410.9144 1-4 NB = 1794.9668 1-4 EEL = 24395.8040 VDWAALS = 30167.3461 EELEC = -312374.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 140774.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195651.5438 EKtot = 49813.5406 EPtot = -245465.0844 BOND = 1332.9319 ANGLE = 3738.0126 DIHED = 5449.4514 1-4 NB = 1802.3020 1-4 EEL = 24363.8236 VDWAALS = 30131.2909 EELEC = -312282.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 140775.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195650.8927 EKtot = 49778.5389 EPtot = -245429.4316 BOND = 1361.9686 ANGLE = 3690.0784 DIHED = 5416.3043 1-4 NB = 1814.0532 1-4 EEL = 24471.0764 VDWAALS = 29912.1762 EELEC = -312095.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 140776.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195648.9758 EKtot = 49845.3679 EPtot = -245494.3437 BOND = 1404.6947 ANGLE = 3739.7368 DIHED = 5346.2159 1-4 NB = 1776.6578 1-4 EEL = 24479.1171 VDWAALS = 30178.8462 EELEC = -312419.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 140777.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195650.4641 EKtot = 49893.7735 EPtot = -245544.2375 BOND = 1456.7397 ANGLE = 3716.8494 DIHED = 5407.6598 1-4 NB = 1776.8462 1-4 EEL = 24319.4214 VDWAALS = 29978.1896 EELEC = -312199.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 140778.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195651.5413 EKtot = 49906.0802 EPtot = -245557.6215 BOND = 1403.5156 ANGLE = 3744.3659 DIHED = 5423.0138 1-4 NB = 1785.4893 1-4 EEL = 24420.0746 VDWAALS = 29913.0462 EELEC = -312247.1268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 140779.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -195651.6474 EKtot = 50187.7186 EPtot = -245839.3661 BOND = 1436.6441 ANGLE = 3743.4815 DIHED = 5409.1410 1-4 NB = 1772.2147 1-4 EEL = 24414.7292 VDWAALS = 30052.8933 EELEC = -312668.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 140780.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195652.2866 EKtot = 50081.8885 EPtot = -245734.1751 BOND = 1415.1365 ANGLE = 3627.5618 DIHED = 5370.7613 1-4 NB = 1794.6210 1-4 EEL = 24482.6438 VDWAALS = 29513.4312 EELEC = -311938.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 140781.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195652.2128 EKtot = 50142.1785 EPtot = -245794.3914 BOND = 1367.8110 ANGLE = 3759.2199 DIHED = 5365.7908 1-4 NB = 1766.1366 1-4 EEL = 24380.8558 VDWAALS = 30210.2598 EELEC = -312644.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 140782.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195651.2167 EKtot = 49932.0918 EPtot = -245583.3085 BOND = 1385.5314 ANGLE = 3713.2042 DIHED = 5395.1283 1-4 NB = 1783.6343 1-4 EEL = 24386.5871 VDWAALS = 29660.0005 EELEC = -311907.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 140783.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195650.3761 EKtot = 49964.3239 EPtot = -245614.7000 BOND = 1364.3993 ANGLE = 3710.8638 DIHED = 5386.7905 1-4 NB = 1792.1691 1-4 EEL = 24454.1528 VDWAALS = 29858.6617 EELEC = -312181.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 140784.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195649.9645 EKtot = 49649.2630 EPtot = -245299.2275 BOND = 1435.5004 ANGLE = 3680.7588 DIHED = 5412.1157 1-4 NB = 1769.3814 1-4 EEL = 24322.3715 VDWAALS = 29664.3929 EELEC = -311583.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 140785.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195651.5479 EKtot = 50063.0346 EPtot = -245714.5826 BOND = 1386.4819 ANGLE = 3632.2193 DIHED = 5405.0374 1-4 NB = 1806.6506 1-4 EEL = 24456.0540 VDWAALS = 29928.4991 EELEC = -312329.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 140786.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195650.7601 EKtot = 49961.6645 EPtot = -245612.4246 BOND = 1410.7686 ANGLE = 3735.7381 DIHED = 5398.8637 1-4 NB = 1779.1053 1-4 EEL = 24340.2097 VDWAALS = 29756.3029 EELEC = -312033.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 140787.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195651.6226 EKtot = 49887.5316 EPtot = -245539.1542 BOND = 1368.4488 ANGLE = 3637.6423 DIHED = 5333.6664 1-4 NB = 1810.7031 1-4 EEL = 24426.6986 VDWAALS = 30341.2930 EELEC = -312457.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 140788.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195650.4276 EKtot = 49707.7277 EPtot = -245358.1554 BOND = 1363.6526 ANGLE = 3770.2050 DIHED = 5395.9107 1-4 NB = 1800.7596 1-4 EEL = 24429.2129 VDWAALS = 30094.8692 EELEC = -312212.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 140789.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195650.8970 EKtot = 50193.9172 EPtot = -245844.8143 BOND = 1443.3909 ANGLE = 3699.8281 DIHED = 5396.0131 1-4 NB = 1772.0649 1-4 EEL = 24389.5026 VDWAALS = 29676.0115 EELEC = -312221.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 140790.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195649.5890 EKtot = 49817.1524 EPtot = -245466.7414 BOND = 1367.8263 ANGLE = 3716.1034 DIHED = 5387.4183 1-4 NB = 1818.8668 1-4 EEL = 24439.4686 VDWAALS = 29731.4370 EELEC = -311927.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 140791.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195650.4640 EKtot = 49696.0007 EPtot = -245346.4647 BOND = 1434.3063 ANGLE = 3658.5336 DIHED = 5391.3720 1-4 NB = 1764.6680 1-4 EEL = 24351.9640 VDWAALS = 29726.9404 EELEC = -311674.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 140792.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195651.7428 EKtot = 49794.3526 EPtot = -245446.0953 BOND = 1369.2736 ANGLE = 3745.5210 DIHED = 5384.2467 1-4 NB = 1798.1153 1-4 EEL = 24409.8084 VDWAALS = 29864.6268 EELEC = -312017.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 140793.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195650.3990 EKtot = 49997.7723 EPtot = -245648.1713 BOND = 1347.9689 ANGLE = 3802.8701 DIHED = 5384.6080 1-4 NB = 1786.4348 1-4 EEL = 24354.5024 VDWAALS = 29634.8516 EELEC = -311959.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 140794.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195650.4504 EKtot = 49777.7765 EPtot = -245428.2268 BOND = 1338.5841 ANGLE = 3696.9243 DIHED = 5408.5155 1-4 NB = 1814.1655 1-4 EEL = 24468.7942 VDWAALS = 29843.3103 EELEC = -311998.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 140795.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195650.4804 EKtot = 49991.3617 EPtot = -245641.8421 BOND = 1353.1643 ANGLE = 3725.4731 DIHED = 5419.9561 1-4 NB = 1807.4440 1-4 EEL = 24443.9215 VDWAALS = 30048.7046 EELEC = -312440.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 140796.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195651.9274 EKtot = 50193.3823 EPtot = -245845.3097 BOND = 1416.4867 ANGLE = 3704.6108 DIHED = 5372.3155 1-4 NB = 1790.3992 1-4 EEL = 24441.2431 VDWAALS = 30103.1774 EELEC = -312673.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 140797.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195651.3133 EKtot = 49692.6537 EPtot = -245343.9670 BOND = 1437.7452 ANGLE = 3701.9378 DIHED = 5385.0730 1-4 NB = 1785.3443 1-4 EEL = 24391.8526 VDWAALS = 29915.6106 EELEC = -311961.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 140798.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195650.6215 EKtot = 50050.3971 EPtot = -245701.0186 BOND = 1378.4319 ANGLE = 3712.8401 DIHED = 5403.2034 1-4 NB = 1788.9507 1-4 EEL = 24388.9161 VDWAALS = 29693.7141 EELEC = -312067.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 140799.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195650.7555 EKtot = 49921.2179 EPtot = -245571.9735 BOND = 1361.5135 ANGLE = 3730.9499 DIHED = 5405.2926 1-4 NB = 1808.8062 1-4 EEL = 24441.9088 VDWAALS = 29580.7216 EELEC = -311901.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 140800.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195650.4008 EKtot = 49768.7801 EPtot = -245419.1809 BOND = 1379.3628 ANGLE = 3694.3275 DIHED = 5419.1113 1-4 NB = 1811.5481 1-4 EEL = 24413.5308 VDWAALS = 29692.3717 EELEC = -311829.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 140801.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -195648.0409 EKtot = 49493.3421 EPtot = -245141.3830 BOND = 1393.3639 ANGLE = 3778.4240 DIHED = 5405.1908 1-4 NB = 1799.2562 1-4 EEL = 24420.8142 VDWAALS = 30213.3005 EELEC = -312151.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 140802.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -195649.1600 EKtot = 50250.8807 EPtot = -245900.0407 BOND = 1438.7744 ANGLE = 3657.1298 DIHED = 5384.6163 1-4 NB = 1762.0349 1-4 EEL = 24361.3672 VDWAALS = 30245.2195 EELEC = -312749.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 140803.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195650.4558 EKtot = 49853.5919 EPtot = -245504.0476 BOND = 1432.6656 ANGLE = 3662.5407 DIHED = 5416.0203 1-4 NB = 1754.8926 1-4 EEL = 24375.5670 VDWAALS = 30132.5500 EELEC = -312278.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 140804.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195650.4590 EKtot = 49696.6375 EPtot = -245347.0965 BOND = 1438.3902 ANGLE = 3718.6781 DIHED = 5381.3563 1-4 NB = 1798.5616 1-4 EEL = 24390.0604 VDWAALS = 29904.4207 EELEC = -311978.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 140805.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195651.0965 EKtot = 50017.8513 EPtot = -245668.9479 BOND = 1456.7327 ANGLE = 3652.0026 DIHED = 5425.6016 1-4 NB = 1796.7615 1-4 EEL = 24395.2874 VDWAALS = 29951.5971 EELEC = -312346.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 140806.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195649.6655 EKtot = 49832.8367 EPtot = -245482.5022 BOND = 1342.8108 ANGLE = 3697.9122 DIHED = 5352.3636 1-4 NB = 1812.3904 1-4 EEL = 24469.1587 VDWAALS = 29946.4825 EELEC = -312103.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 140807.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195651.1087 EKtot = 50039.6595 EPtot = -245690.7682 BOND = 1363.5058 ANGLE = 3730.7826 DIHED = 5379.3250 1-4 NB = 1792.2729 1-4 EEL = 24406.3631 VDWAALS = 29842.4268 EELEC = -312205.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 140808.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195650.7927 EKtot = 49828.4077 EPtot = -245479.2005 BOND = 1428.5106 ANGLE = 3677.0279 DIHED = 5418.9210 1-4 NB = 1806.4133 1-4 EEL = 24382.9339 VDWAALS = 29762.4765 EELEC = -311955.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 140809.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195650.3405 EKtot = 49867.9093 EPtot = -245518.2498 BOND = 1414.6635 ANGLE = 3725.8051 DIHED = 5417.5443 1-4 NB = 1813.3585 1-4 EEL = 24424.2654 VDWAALS = 29933.5657 EELEC = -312247.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 140810.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -195647.6137 EKtot = 49582.4440 EPtot = -245230.0577 BOND = 1437.8196 ANGLE = 3684.6784 DIHED = 5363.2392 1-4 NB = 1819.8276 1-4 EEL = 24437.8760 VDWAALS = 29983.4312 EELEC = -311956.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 140811.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195649.7659 EKtot = 49682.1315 EPtot = -245331.8974 BOND = 1417.7989 ANGLE = 3730.7937 DIHED = 5392.8129 1-4 NB = 1770.4896 1-4 EEL = 24409.8651 VDWAALS = 29866.6678 EELEC = -311920.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 140812.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195649.4766 EKtot = 50010.9343 EPtot = -245660.4109 BOND = 1457.1075 ANGLE = 3664.0751 DIHED = 5419.6175 1-4 NB = 1785.2406 1-4 EEL = 24399.0569 VDWAALS = 29739.6894 EELEC = -312125.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 140813.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195649.9567 EKtot = 49855.7289 EPtot = -245505.6856 BOND = 1401.8364 ANGLE = 3680.4283 DIHED = 5413.7004 1-4 NB = 1806.6431 1-4 EEL = 24418.0497 VDWAALS = 29902.4585 EELEC = -312128.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 140814.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195651.6496 EKtot = 49908.7770 EPtot = -245560.4266 BOND = 1454.4682 ANGLE = 3668.9388 DIHED = 5402.4117 1-4 NB = 1780.6915 1-4 EEL = 24401.4417 VDWAALS = 29828.3863 EELEC = -312096.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 140815.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195649.2600 EKtot = 49864.9493 EPtot = -245514.2092 BOND = 1401.4035 ANGLE = 3782.4688 DIHED = 5365.2112 1-4 NB = 1818.0697 1-4 EEL = 24386.4964 VDWAALS = 30171.9644 EELEC = -312439.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 140816.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195650.6293 EKtot = 49810.7655 EPtot = -245461.3948 BOND = 1352.0880 ANGLE = 3667.6129 DIHED = 5441.5550 1-4 NB = 1789.7224 1-4 EEL = 24426.3913 VDWAALS = 29591.4105 EELEC = -311730.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 140817.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195649.9399 EKtot = 49926.2953 EPtot = -245576.2352 BOND = 1393.2080 ANGLE = 3717.6063 DIHED = 5383.4989 1-4 NB = 1746.0954 1-4 EEL = 24362.1518 VDWAALS = 29751.0201 EELEC = -311929.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 140818.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195650.2413 EKtot = 49740.2503 EPtot = -245390.4916 BOND = 1400.4932 ANGLE = 3703.2501 DIHED = 5361.9349 1-4 NB = 1794.7813 1-4 EEL = 24485.4540 VDWAALS = 30302.7758 EELEC = -312439.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 140819.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195651.0854 EKtot = 49696.5891 EPtot = -245347.6745 BOND = 1389.3363 ANGLE = 3670.7657 DIHED = 5387.9152 1-4 NB = 1789.0951 1-4 EEL = 24432.5124 VDWAALS = 29650.8627 EELEC = -311668.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 140820.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195649.6255 EKtot = 49964.5884 EPtot = -245614.2138 BOND = 1388.7816 ANGLE = 3749.2862 DIHED = 5413.5357 1-4 NB = 1772.0346 1-4 EEL = 24386.1763 VDWAALS = 30012.7145 EELEC = -312336.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 140821.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195650.6359 EKtot = 49697.1982 EPtot = -245347.8341 BOND = 1377.3957 ANGLE = 3646.3943 DIHED = 5416.5779 1-4 NB = 1795.3003 1-4 EEL = 24355.5481 VDWAALS = 29652.7950 EELEC = -311591.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 140822.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195651.7602 EKtot = 49899.2776 EPtot = -245551.0379 BOND = 1377.2175 ANGLE = 3678.9062 DIHED = 5406.5551 1-4 NB = 1783.7207 1-4 EEL = 24421.5778 VDWAALS = 29971.7149 EELEC = -312190.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 140823.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195650.8121 EKtot = 49766.6860 EPtot = -245417.4981 BOND = 1460.9512 ANGLE = 3701.0438 DIHED = 5412.3032 1-4 NB = 1784.7187 1-4 EEL = 24423.0255 VDWAALS = 30021.8496 EELEC = -312221.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 140824.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195650.1289 EKtot = 50025.1773 EPtot = -245675.3062 BOND = 1400.5956 ANGLE = 3680.6817 DIHED = 5382.3350 1-4 NB = 1804.9424 1-4 EEL = 24440.0020 VDWAALS = 29821.2287 EELEC = -312205.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 140825.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195651.8771 EKtot = 50079.1055 EPtot = -245730.9826 BOND = 1346.1510 ANGLE = 3684.2667 DIHED = 5403.0946 1-4 NB = 1807.4151 1-4 EEL = 24385.8046 VDWAALS = 29928.8972 EELEC = -312286.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 140826.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195651.5359 EKtot = 49941.7631 EPtot = -245593.2990 BOND = 1358.5256 ANGLE = 3753.0625 DIHED = 5405.6678 1-4 NB = 1782.7715 1-4 EEL = 24414.6529 VDWAALS = 29707.8993 EELEC = -312015.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 140827.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195651.4889 EKtot = 49795.5255 EPtot = -245447.0145 BOND = 1350.8083 ANGLE = 3750.3071 DIHED = 5341.5609 1-4 NB = 1785.6237 1-4 EEL = 24412.6635 VDWAALS = 29840.8869 EELEC = -311928.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 140828.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195650.0694 EKtot = 49836.2943 EPtot = -245486.3636 BOND = 1329.1509 ANGLE = 3728.5906 DIHED = 5354.0901 1-4 NB = 1809.8308 1-4 EEL = 24451.2148 VDWAALS = 29591.6544 EELEC = -311750.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 140829.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195649.8276 EKtot = 49935.5901 EPtot = -245585.4177 BOND = 1378.9076 ANGLE = 3751.1963 DIHED = 5393.3512 1-4 NB = 1766.0679 1-4 EEL = 24394.4435 VDWAALS = 30005.6437 EELEC = -312275.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 140830.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195651.5783 EKtot = 49968.3845 EPtot = -245619.9628 BOND = 1343.3654 ANGLE = 3630.9873 DIHED = 5405.7624 1-4 NB = 1810.9748 1-4 EEL = 24399.1797 VDWAALS = 29684.3923 EELEC = -311894.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 140831.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195651.3660 EKtot = 49760.4341 EPtot = -245411.8001 BOND = 1386.1349 ANGLE = 3670.7053 DIHED = 5335.0780 1-4 NB = 1831.3065 1-4 EEL = 24432.5081 VDWAALS = 30151.5911 EELEC = -312219.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 140832.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195649.2572 EKtot = 49918.3288 EPtot = -245567.5860 BOND = 1386.3643 ANGLE = 3687.3686 DIHED = 5333.2888 1-4 NB = 1766.4664 1-4 EEL = 24345.7310 VDWAALS = 29567.5409 EELEC = -311654.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 140833.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195649.6208 EKtot = 49836.2815 EPtot = -245485.9023 BOND = 1396.7753 ANGLE = 3642.8302 DIHED = 5378.7909 1-4 NB = 1811.7108 1-4 EEL = 24378.4585 VDWAALS = 30094.9643 EELEC = -312189.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 140834.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195650.6598 EKtot = 49640.6248 EPtot = -245291.2846 BOND = 1402.2248 ANGLE = 3623.0066 DIHED = 5439.1027 1-4 NB = 1782.1216 1-4 EEL = 24466.5966 VDWAALS = 30223.7495 EELEC = -312228.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 140835.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195650.0012 EKtot = 49889.1154 EPtot = -245539.1166 BOND = 1382.1479 ANGLE = 3713.8430 DIHED = 5414.0901 1-4 NB = 1779.6620 1-4 EEL = 24423.7055 VDWAALS = 30087.8068 EELEC = -312340.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 140836.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195650.0746 EKtot = 49949.0378 EPtot = -245599.1124 BOND = 1379.4647 ANGLE = 3683.6869 DIHED = 5384.6171 1-4 NB = 1785.2315 1-4 EEL = 24372.9101 VDWAALS = 30021.2341 EELEC = -312226.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 140837.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195648.0233 EKtot = 49733.7931 EPtot = -245381.8164 BOND = 1389.9526 ANGLE = 3685.0679 DIHED = 5373.9492 1-4 NB = 1755.0217 1-4 EEL = 24434.1584 VDWAALS = 30128.9038 EELEC = -312148.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 140838.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195649.3759 EKtot = 49781.9441 EPtot = -245431.3200 BOND = 1389.2364 ANGLE = 3643.6132 DIHED = 5413.3185 1-4 NB = 1776.9001 1-4 EEL = 24408.2385 VDWAALS = 29830.1389 EELEC = -311892.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 140839.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195649.9296 EKtot = 49921.4163 EPtot = -245571.3460 BOND = 1384.5877 ANGLE = 3707.1280 DIHED = 5398.6455 1-4 NB = 1767.7047 1-4 EEL = 24432.5676 VDWAALS = 29516.7873 EELEC = -311778.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 140840.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -195651.1686 EKtot = 49582.8133 EPtot = -245233.9820 BOND = 1338.9264 ANGLE = 3700.0386 DIHED = 5346.6195 1-4 NB = 1802.4085 1-4 EEL = 24371.9625 VDWAALS = 29815.3416 EELEC = -311609.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 140841.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195649.3488 EKtot = 49757.6762 EPtot = -245407.0251 BOND = 1331.4998 ANGLE = 3812.4663 DIHED = 5418.1907 1-4 NB = 1779.3247 1-4 EEL = 24398.4479 VDWAALS = 29637.7290 EELEC = -311784.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 140842.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195650.6958 EKtot = 49976.9114 EPtot = -245627.6073 BOND = 1392.6080 ANGLE = 3652.8061 DIHED = 5396.5144 1-4 NB = 1816.2507 1-4 EEL = 24412.5614 VDWAALS = 30135.9559 EELEC = -312434.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 140843.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195650.6413 EKtot = 49866.9162 EPtot = -245517.5575 BOND = 1391.1497 ANGLE = 3674.5174 DIHED = 5369.4703 1-4 NB = 1791.3590 1-4 EEL = 24429.1083 VDWAALS = 29543.3947 EELEC = -311716.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 140844.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195650.4675 EKtot = 49860.7131 EPtot = -245511.1807 BOND = 1377.1057 ANGLE = 3673.0399 DIHED = 5395.3940 1-4 NB = 1812.0382 1-4 EEL = 24442.9344 VDWAALS = 29786.5870 EELEC = -311998.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 140845.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195649.0196 EKtot = 49725.4472 EPtot = -245374.4667 BOND = 1450.5245 ANGLE = 3767.5414 DIHED = 5413.7486 1-4 NB = 1751.9992 1-4 EEL = 24352.9902 VDWAALS = 30145.6266 EELEC = -312256.8972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 140846.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195651.4285 EKtot = 49882.2242 EPtot = -245533.6527 BOND = 1386.0929 ANGLE = 3670.4362 DIHED = 5416.0382 1-4 NB = 1770.0121 1-4 EEL = 24424.9634 VDWAALS = 29499.0893 EELEC = -311700.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 140847.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195650.2699 EKtot = 49870.9654 EPtot = -245521.2353 BOND = 1355.1192 ANGLE = 3802.9601 DIHED = 5412.2850 1-4 NB = 1799.3077 1-4 EEL = 24367.4819 VDWAALS = 30184.6883 EELEC = -312443.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 140848.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195648.8445 EKtot = 49774.5155 EPtot = -245423.3599 BOND = 1437.9223 ANGLE = 3717.1949 DIHED = 5392.2007 1-4 NB = 1770.8588 1-4 EEL = 24460.8273 VDWAALS = 29467.9880 EELEC = -311670.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 140849.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195648.6097 EKtot = 49685.8435 EPtot = -245334.4532 BOND = 1424.2706 ANGLE = 3726.3383 DIHED = 5433.4412 1-4 NB = 1781.3087 1-4 EEL = 24374.9732 VDWAALS = 29609.7161 EELEC = -311684.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 140850.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195650.2379 EKtot = 49629.6186 EPtot = -245279.8564 BOND = 1384.8257 ANGLE = 3673.2226 DIHED = 5450.8307 1-4 NB = 1787.8207 1-4 EEL = 24477.2171 VDWAALS = 30013.4665 EELEC = -312067.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 140851.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195649.1030 EKtot = 49847.1542 EPtot = -245496.2572 BOND = 1364.0359 ANGLE = 3778.6708 DIHED = 5401.4610 1-4 NB = 1790.9091 1-4 EEL = 24490.9614 VDWAALS = 29894.6546 EELEC = -312216.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 140852.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195652.2932 EKtot = 49918.4763 EPtot = -245570.7695 BOND = 1350.3689 ANGLE = 3774.7409 DIHED = 5390.7841 1-4 NB = 1819.0595 1-4 EEL = 24507.7234 VDWAALS = 30099.0033 EELEC = -312512.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 140853.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195650.1806 EKtot = 49743.0598 EPtot = -245393.2404 BOND = 1364.8127 ANGLE = 3808.7350 DIHED = 5419.8786 1-4 NB = 1805.4157 1-4 EEL = 24402.3753 VDWAALS = 29742.3397 EELEC = -311936.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 140854.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -195648.7137 EKtot = 49616.0565 EPtot = -245264.7702 BOND = 1389.7573 ANGLE = 3835.8914 DIHED = 5392.5248 1-4 NB = 1764.2223 1-4 EEL = 24445.2594 VDWAALS = 29711.7481 EELEC = -311804.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 140855.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195649.4134 EKtot = 49783.0642 EPtot = -245432.4776 BOND = 1415.9219 ANGLE = 3764.3835 DIHED = 5415.6577 1-4 NB = 1805.1587 1-4 EEL = 24421.0725 VDWAALS = 30246.1561 EELEC = -312500.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 140856.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195650.2211 EKtot = 49795.5072 EPtot = -245445.7283 BOND = 1421.8714 ANGLE = 3707.4906 DIHED = 5408.3128 1-4 NB = 1806.9424 1-4 EEL = 24424.5150 VDWAALS = 29795.8016 EELEC = -312010.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 140857.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195650.2091 EKtot = 49931.7067 EPtot = -245581.9157 BOND = 1405.4125 ANGLE = 3734.6521 DIHED = 5442.3083 1-4 NB = 1799.3913 1-4 EEL = 24448.7951 VDWAALS = 30322.2506 EELEC = -312734.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 140858.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195649.6096 EKtot = 49756.1261 EPtot = -245405.7357 BOND = 1437.0281 ANGLE = 3793.6579 DIHED = 5444.7357 1-4 NB = 1749.9164 1-4 EEL = 24300.3370 VDWAALS = 29951.0269 EELEC = -312082.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 140859.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195649.8017 EKtot = 49834.5116 EPtot = -245484.3133 BOND = 1421.8611 ANGLE = 3768.4100 DIHED = 5393.5231 1-4 NB = 1783.9511 1-4 EEL = 24417.3152 VDWAALS = 29839.3392 EELEC = -312108.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 140860.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195649.8223 EKtot = 49676.9058 EPtot = -245326.7282 BOND = 1436.2448 ANGLE = 3653.8383 DIHED = 5418.3081 1-4 NB = 1796.0706 1-4 EEL = 24480.1332 VDWAALS = 29837.4287 EELEC = -311948.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 140861.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195649.1273 EKtot = 49790.2673 EPtot = -245439.3946 BOND = 1381.3610 ANGLE = 3806.0050 DIHED = 5367.9561 1-4 NB = 1775.4814 1-4 EEL = 24455.6922 VDWAALS = 29830.7915 EELEC = -312056.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 140862.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195650.7802 EKtot = 49936.6558 EPtot = -245587.4360 BOND = 1327.2730 ANGLE = 3712.6926 DIHED = 5358.1009 1-4 NB = 1801.1397 1-4 EEL = 24453.5804 VDWAALS = 30046.1891 EELEC = -312286.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 140863.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195648.9720 EKtot = 49653.3847 EPtot = -245302.3567 BOND = 1359.1467 ANGLE = 3710.4750 DIHED = 5416.7824 1-4 NB = 1800.0669 1-4 EEL = 24481.0458 VDWAALS = 29606.8181 EELEC = -311676.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 140864.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195650.7199 EKtot = 49855.7626 EPtot = -245506.4826 BOND = 1402.8398 ANGLE = 3736.7249 DIHED = 5414.2353 1-4 NB = 1794.9668 1-4 EEL = 24412.8590 VDWAALS = 30263.6892 EELEC = -312531.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 140865.000 TEMP(K) = 304.57 PRESS = 0.0 Etot = -195649.2286 EKtot = 50222.8010 EPtot = -245872.0296 BOND = 1385.3656 ANGLE = 3644.2899 DIHED = 5385.8514 1-4 NB = 1790.6368 1-4 EEL = 24472.2040 VDWAALS = 30292.5353 EELEC = -312842.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 140866.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195649.6209 EKtot = 49775.8225 EPtot = -245425.4434 BOND = 1370.9868 ANGLE = 3754.5365 DIHED = 5395.5703 1-4 NB = 1806.7570 1-4 EEL = 24389.3006 VDWAALS = 29700.1704 EELEC = -311842.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 140867.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195649.5803 EKtot = 49939.9890 EPtot = -245589.5693 BOND = 1388.1249 ANGLE = 3707.9341 DIHED = 5391.6110 1-4 NB = 1802.4269 1-4 EEL = 24493.3748 VDWAALS = 29789.4066 EELEC = -312162.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 140868.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195648.5805 EKtot = 49846.8442 EPtot = -245495.4247 BOND = 1467.4624 ANGLE = 3681.4302 DIHED = 5402.0891 1-4 NB = 1795.8426 1-4 EEL = 24426.1396 VDWAALS = 29574.6371 EELEC = -311843.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 140869.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195650.9354 EKtot = 49863.5476 EPtot = -245514.4830 BOND = 1398.3228 ANGLE = 3731.7921 DIHED = 5411.8809 1-4 NB = 1816.1394 1-4 EEL = 24461.7572 VDWAALS = 30165.9657 EELEC = -312500.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 140870.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195651.1820 EKtot = 49847.7170 EPtot = -245498.8990 BOND = 1393.1213 ANGLE = 3787.1560 DIHED = 5417.6394 1-4 NB = 1736.3115 1-4 EEL = 24348.9219 VDWAALS = 29735.9851 EELEC = -311918.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 140871.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195649.9309 EKtot = 49961.6134 EPtot = -245611.5443 BOND = 1387.5143 ANGLE = 3737.9516 DIHED = 5390.1325 1-4 NB = 1800.0489 1-4 EEL = 24412.8766 VDWAALS = 29652.3529 EELEC = -311992.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 140872.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195650.3542 EKtot = 50099.1953 EPtot = -245749.5494 BOND = 1395.5145 ANGLE = 3743.3909 DIHED = 5342.1587 1-4 NB = 1786.7342 1-4 EEL = 24449.8736 VDWAALS = 29925.4375 EELEC = -312392.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 140873.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195650.4786 EKtot = 50181.8630 EPtot = -245832.3416 BOND = 1360.7946 ANGLE = 3727.0862 DIHED = 5415.9985 1-4 NB = 1782.2258 1-4 EEL = 24437.7524 VDWAALS = 30035.2533 EELEC = -312591.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 140874.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195649.0506 EKtot = 49800.5620 EPtot = -245449.6125 BOND = 1400.5568 ANGLE = 3773.7461 DIHED = 5372.3491 1-4 NB = 1808.8599 1-4 EEL = 24452.0805 VDWAALS = 29982.5513 EELEC = -312239.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 140875.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195651.0754 EKtot = 49922.7872 EPtot = -245573.8626 BOND = 1391.7424 ANGLE = 3708.8409 DIHED = 5395.5898 1-4 NB = 1802.2821 1-4 EEL = 24364.8960 VDWAALS = 29900.4438 EELEC = -312137.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 140876.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195651.4968 EKtot = 50025.2494 EPtot = -245676.7462 BOND = 1404.4169 ANGLE = 3729.5131 DIHED = 5391.4281 1-4 NB = 1806.9987 1-4 EEL = 24429.2260 VDWAALS = 29858.1071 EELEC = -312296.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 140877.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195650.3991 EKtot = 49999.7376 EPtot = -245650.1367 BOND = 1405.4247 ANGLE = 3762.5336 DIHED = 5401.3026 1-4 NB = 1809.9791 1-4 EEL = 24425.5597 VDWAALS = 29898.8420 EELEC = -312353.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 140878.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195650.5934 EKtot = 49896.0684 EPtot = -245546.6618 BOND = 1389.8635 ANGLE = 3684.6538 DIHED = 5373.2715 1-4 NB = 1822.7271 1-4 EEL = 24424.0292 VDWAALS = 29980.2849 EELEC = -312221.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 140879.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -195649.3899 EKtot = 49602.2867 EPtot = -245251.6765 BOND = 1344.2738 ANGLE = 3736.6167 DIHED = 5395.5919 1-4 NB = 1786.8424 1-4 EEL = 24443.6179 VDWAALS = 29771.5789 EELEC = -311730.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 140880.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195650.4326 EKtot = 49803.3697 EPtot = -245453.8022 BOND = 1361.9031 ANGLE = 3741.3556 DIHED = 5391.2196 1-4 NB = 1803.5047 1-4 EEL = 24436.1725 VDWAALS = 29917.1878 EELEC = -312105.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 140881.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195650.6658 EKtot = 49660.2070 EPtot = -245310.8728 BOND = 1388.5936 ANGLE = 3688.0188 DIHED = 5429.8602 1-4 NB = 1803.0097 1-4 EEL = 24476.6715 VDWAALS = 29917.6436 EELEC = -312014.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 140882.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195650.9331 EKtot = 49922.0719 EPtot = -245573.0051 BOND = 1371.0956 ANGLE = 3760.5287 DIHED = 5376.5139 1-4 NB = 1817.0953 1-4 EEL = 24376.8442 VDWAALS = 30256.2402 EELEC = -312531.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 140883.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -195651.3026 EKtot = 49474.0274 EPtot = -245125.3300 BOND = 1344.2245 ANGLE = 3755.1136 DIHED = 5412.8520 1-4 NB = 1799.0013 1-4 EEL = 24331.3523 VDWAALS = 29775.4134 EELEC = -311543.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 140884.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195649.5231 EKtot = 49714.2568 EPtot = -245363.7799 BOND = 1423.1458 ANGLE = 3713.4928 DIHED = 5358.3602 1-4 NB = 1797.3214 1-4 EEL = 24490.3708 VDWAALS = 29577.9242 EELEC = -311724.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 140885.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195651.7669 EKtot = 49800.2604 EPtot = -245452.0273 BOND = 1404.0237 ANGLE = 3742.8289 DIHED = 5384.4058 1-4 NB = 1749.8712 1-4 EEL = 24369.0874 VDWAALS = 29982.1074 EELEC = -312084.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 140886.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195651.8529 EKtot = 49818.3331 EPtot = -245470.1860 BOND = 1373.3619 ANGLE = 3721.8173 DIHED = 5415.6872 1-4 NB = 1793.8020 1-4 EEL = 24337.1873 VDWAALS = 29552.5749 EELEC = -311664.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 140887.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195650.5239 EKtot = 49795.7038 EPtot = -245446.2277 BOND = 1406.2777 ANGLE = 3722.3687 DIHED = 5409.6476 1-4 NB = 1790.3372 1-4 EEL = 24431.7232 VDWAALS = 29557.7709 EELEC = -311764.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 140888.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195651.2293 EKtot = 50027.7965 EPtot = -245679.0259 BOND = 1427.5341 ANGLE = 3724.4382 DIHED = 5385.6460 1-4 NB = 1771.6413 1-4 EEL = 24421.0426 VDWAALS = 30391.5945 EELEC = -312800.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 140889.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195651.0734 EKtot = 49860.6186 EPtot = -245511.6920 BOND = 1359.8108 ANGLE = 3785.0356 DIHED = 5410.5369 1-4 NB = 1789.9978 1-4 EEL = 24379.7210 VDWAALS = 29664.0208 EELEC = -311900.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 140890.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195652.3874 EKtot = 49998.6153 EPtot = -245651.0027 BOND = 1377.1148 ANGLE = 3712.0830 DIHED = 5457.8631 1-4 NB = 1788.2530 1-4 EEL = 24388.3968 VDWAALS = 30005.2364 EELEC = -312379.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 140891.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195651.1656 EKtot = 49697.6417 EPtot = -245348.8073 BOND = 1399.4689 ANGLE = 3647.2544 DIHED = 5357.2656 1-4 NB = 1793.8727 1-4 EEL = 24499.4138 VDWAALS = 29928.7297 EELEC = -311974.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 140892.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195650.4102 EKtot = 49946.8292 EPtot = -245597.2394 BOND = 1444.1238 ANGLE = 3672.9579 DIHED = 5404.3889 1-4 NB = 1784.4967 1-4 EEL = 24468.0471 VDWAALS = 29787.4378 EELEC = -312158.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 140893.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195651.3351 EKtot = 49868.3104 EPtot = -245519.6456 BOND = 1390.2072 ANGLE = 3699.6673 DIHED = 5428.0953 1-4 NB = 1820.7216 1-4 EEL = 24405.4111 VDWAALS = 29777.3062 EELEC = -312041.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 140894.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195651.0215 EKtot = 49813.9233 EPtot = -245464.9448 BOND = 1418.1318 ANGLE = 3650.1145 DIHED = 5379.3633 1-4 NB = 1782.7391 1-4 EEL = 24337.3949 VDWAALS = 29782.8679 EELEC = -311815.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 140895.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195650.1616 EKtot = 49663.1847 EPtot = -245313.3463 BOND = 1392.0283 ANGLE = 3685.5487 DIHED = 5455.4461 1-4 NB = 1798.5286 1-4 EEL = 24473.8837 VDWAALS = 29804.6020 EELEC = -311923.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 140896.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195649.7467 EKtot = 49870.2530 EPtot = -245519.9997 BOND = 1400.7670 ANGLE = 3744.4399 DIHED = 5438.2855 1-4 NB = 1787.9174 1-4 EEL = 24376.6068 VDWAALS = 29894.3017 EELEC = -312162.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 140897.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195649.9725 EKtot = 49881.1170 EPtot = -245531.0895 BOND = 1400.5597 ANGLE = 3668.4853 DIHED = 5394.3370 1-4 NB = 1799.6845 1-4 EEL = 24389.2902 VDWAALS = 29527.2546 EELEC = -311710.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 140898.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195650.3655 EKtot = 50099.3231 EPtot = -245749.6886 BOND = 1397.5415 ANGLE = 3692.0689 DIHED = 5418.4510 1-4 NB = 1804.5604 1-4 EEL = 24364.7991 VDWAALS = 30421.0484 EELEC = -312848.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 140899.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195650.1784 EKtot = 49996.6859 EPtot = -245646.8643 BOND = 1349.2568 ANGLE = 3634.9752 DIHED = 5410.6092 1-4 NB = 1834.8386 1-4 EEL = 24412.1685 VDWAALS = 29935.1133 EELEC = -312223.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 140900.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195648.8076 EKtot = 49714.0846 EPtot = -245362.8923 BOND = 1398.8966 ANGLE = 3679.5117 DIHED = 5432.6123 1-4 NB = 1745.6483 1-4 EEL = 24384.7112 VDWAALS = 29713.1831 EELEC = -311717.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 140901.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195650.5802 EKtot = 49884.4701 EPtot = -245535.0503 BOND = 1412.6470 ANGLE = 3698.9698 DIHED = 5423.4154 1-4 NB = 1801.1134 1-4 EEL = 24384.2664 VDWAALS = 29732.4747 EELEC = -311987.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 140902.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195651.3585 EKtot = 50090.0107 EPtot = -245741.3693 BOND = 1408.9533 ANGLE = 3698.0737 DIHED = 5403.0612 1-4 NB = 1801.2171 1-4 EEL = 24392.4038 VDWAALS = 29789.2460 EELEC = -312234.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 140903.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195651.3455 EKtot = 49976.7653 EPtot = -245628.1108 BOND = 1385.4855 ANGLE = 3767.8175 DIHED = 5378.5736 1-4 NB = 1784.9549 1-4 EEL = 24438.3075 VDWAALS = 29989.8985 EELEC = -312373.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 140904.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195651.4426 EKtot = 49987.7029 EPtot = -245639.1455 BOND = 1408.0645 ANGLE = 3721.9354 DIHED = 5394.3010 1-4 NB = 1792.8389 1-4 EEL = 24401.4620 VDWAALS = 29941.4071 EELEC = -312299.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 140905.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195648.3347 EKtot = 49917.4321 EPtot = -245565.7668 BOND = 1382.0976 ANGLE = 3782.2010 DIHED = 5437.1543 1-4 NB = 1821.2678 1-4 EEL = 24411.0618 VDWAALS = 29620.3780 EELEC = -312019.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 140906.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195651.1335 EKtot = 50053.7413 EPtot = -245704.8748 BOND = 1420.6575 ANGLE = 3720.8352 DIHED = 5385.7349 1-4 NB = 1821.2154 1-4 EEL = 24404.6481 VDWAALS = 30125.3996 EELEC = -312583.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 140907.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195650.2990 EKtot = 49813.7252 EPtot = -245464.0241 BOND = 1412.8892 ANGLE = 3698.3955 DIHED = 5416.8722 1-4 NB = 1778.1472 1-4 EEL = 24352.6166 VDWAALS = 29786.9184 EELEC = -311909.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 140908.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195650.5322 EKtot = 50093.3595 EPtot = -245743.8917 BOND = 1370.8343 ANGLE = 3785.6144 DIHED = 5383.7388 1-4 NB = 1816.9757 1-4 EEL = 24419.7615 VDWAALS = 30111.6610 EELEC = -312632.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 140909.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195649.9960 EKtot = 49921.7080 EPtot = -245571.7040 BOND = 1386.2236 ANGLE = 3764.8926 DIHED = 5415.6864 1-4 NB = 1803.4842 1-4 EEL = 24395.8010 VDWAALS = 30125.8856 EELEC = -312463.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 140910.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195650.5822 EKtot = 49983.3447 EPtot = -245633.9269 BOND = 1361.0275 ANGLE = 3728.5248 DIHED = 5402.2762 1-4 NB = 1790.4339 1-4 EEL = 24490.6639 VDWAALS = 30022.0086 EELEC = -312428.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 140911.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195650.6968 EKtot = 49837.6108 EPtot = -245488.3076 BOND = 1408.0540 ANGLE = 3733.3083 DIHED = 5400.1837 1-4 NB = 1792.0184 1-4 EEL = 24356.9338 VDWAALS = 29664.9476 EELEC = -311843.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 140912.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195649.6624 EKtot = 49876.4948 EPtot = -245526.1572 BOND = 1472.1632 ANGLE = 3697.3786 DIHED = 5427.0558 1-4 NB = 1786.5798 1-4 EEL = 24344.7329 VDWAALS = 29945.6306 EELEC = -312199.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 140913.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195651.4133 EKtot = 49730.0053 EPtot = -245381.4186 BOND = 1391.5196 ANGLE = 3725.6700 DIHED = 5401.3758 1-4 NB = 1825.1127 1-4 EEL = 24467.4738 VDWAALS = 29370.5678 EELEC = -311563.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 140914.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195650.9920 EKtot = 49877.3722 EPtot = -245528.3642 BOND = 1437.7400 ANGLE = 3696.4564 DIHED = 5379.9024 1-4 NB = 1819.4865 1-4 EEL = 24368.5390 VDWAALS = 29694.8200 EELEC = -311925.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 140915.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195649.0478 EKtot = 49980.1134 EPtot = -245629.1612 BOND = 1442.4344 ANGLE = 3697.2484 DIHED = 5382.5834 1-4 NB = 1765.5977 1-4 EEL = 24406.9864 VDWAALS = 29764.6674 EELEC = -312088.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 140916.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195649.0303 EKtot = 49702.8830 EPtot = -245351.9134 BOND = 1497.6678 ANGLE = 3628.5692 DIHED = 5425.5653 1-4 NB = 1753.4226 1-4 EEL = 24408.0012 VDWAALS = 30007.9069 EELEC = -312073.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 140917.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195650.2050 EKtot = 49894.3818 EPtot = -245544.5868 BOND = 1382.4131 ANGLE = 3707.3847 DIHED = 5380.7675 1-4 NB = 1811.3670 1-4 EEL = 24475.2513 VDWAALS = 29467.0420 EELEC = -311768.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 140918.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195650.5569 EKtot = 49936.1960 EPtot = -245586.7529 BOND = 1390.1763 ANGLE = 3673.3062 DIHED = 5427.5587 1-4 NB = 1848.3048 1-4 EEL = 24443.3693 VDWAALS = 30150.4201 EELEC = -312519.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 140919.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195650.9441 EKtot = 50003.7114 EPtot = -245654.6555 BOND = 1388.9952 ANGLE = 3718.5798 DIHED = 5399.0262 1-4 NB = 1783.7329 1-4 EEL = 24362.9881 VDWAALS = 29991.6927 EELEC = -312299.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 140920.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195650.8754 EKtot = 50086.8379 EPtot = -245737.7133 BOND = 1411.9400 ANGLE = 3730.0375 DIHED = 5423.3815 1-4 NB = 1789.7077 1-4 EEL = 24413.4142 VDWAALS = 29823.1385 EELEC = -312329.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 140921.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195649.8739 EKtot = 49969.0830 EPtot = -245618.9568 BOND = 1436.2985 ANGLE = 3733.2324 DIHED = 5387.8606 1-4 NB = 1807.6267 1-4 EEL = 24329.7892 VDWAALS = 30093.0926 EELEC = -312406.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 140922.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195650.7094 EKtot = 49966.6323 EPtot = -245617.3417 BOND = 1379.2070 ANGLE = 3788.6849 DIHED = 5392.1815 1-4 NB = 1818.7880 1-4 EEL = 24463.8441 VDWAALS = 30502.2398 EELEC = -312962.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 140923.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195648.6195 EKtot = 50046.0159 EPtot = -245694.6354 BOND = 1440.6407 ANGLE = 3813.3732 DIHED = 5391.1282 1-4 NB = 1769.3688 1-4 EEL = 24325.3588 VDWAALS = 30193.1347 EELEC = -312627.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 140924.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195648.5133 EKtot = 49600.4007 EPtot = -245248.9141 BOND = 1433.1874 ANGLE = 3769.6038 DIHED = 5383.1523 1-4 NB = 1798.3927 1-4 EEL = 24412.2011 VDWAALS = 29855.7521 EELEC = -311901.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 140925.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195650.6093 EKtot = 49917.1800 EPtot = -245567.7893 BOND = 1387.5673 ANGLE = 3652.4153 DIHED = 5438.7389 1-4 NB = 1815.9278 1-4 EEL = 24432.3606 VDWAALS = 30140.3604 EELEC = -312435.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 140926.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195652.2566 EKtot = 50068.5777 EPtot = -245720.8343 BOND = 1378.7665 ANGLE = 3710.7260 DIHED = 5367.6372 1-4 NB = 1771.1631 1-4 EEL = 24389.9858 VDWAALS = 29340.5403 EELEC = -311679.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 140927.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195649.7580 EKtot = 49967.6414 EPtot = -245617.3994 BOND = 1364.5080 ANGLE = 3711.3760 DIHED = 5364.6774 1-4 NB = 1808.7174 1-4 EEL = 24454.6708 VDWAALS = 29655.2315 EELEC = -311976.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 140928.000 TEMP(K) = 305.02 PRESS = 0.0 Etot = -195650.6639 EKtot = 50297.0824 EPtot = -245947.7463 BOND = 1432.3278 ANGLE = 3667.9429 DIHED = 5370.8691 1-4 NB = 1766.0114 1-4 EEL = 24405.5630 VDWAALS = 29805.1054 EELEC = -312395.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 140929.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195649.8712 EKtot = 49727.0038 EPtot = -245376.8750 BOND = 1383.2886 ANGLE = 3736.5672 DIHED = 5451.6061 1-4 NB = 1797.1858 1-4 EEL = 24371.0297 VDWAALS = 29732.2324 EELEC = -311848.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 140930.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195650.4256 EKtot = 49905.0602 EPtot = -245555.4858 BOND = 1379.0397 ANGLE = 3695.9915 DIHED = 5430.0776 1-4 NB = 1805.8408 1-4 EEL = 24417.0273 VDWAALS = 29850.1137 EELEC = -312133.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 140931.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195650.6209 EKtot = 49716.5979 EPtot = -245367.2188 BOND = 1415.7201 ANGLE = 3668.6641 DIHED = 5393.0161 1-4 NB = 1790.0126 1-4 EEL = 24388.1659 VDWAALS = 29882.6519 EELEC = -311905.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 140932.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195650.3699 EKtot = 49841.4372 EPtot = -245491.8072 BOND = 1379.0796 ANGLE = 3636.2854 DIHED = 5452.3942 1-4 NB = 1799.4659 1-4 EEL = 24427.6643 VDWAALS = 29874.2907 EELEC = -312060.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 140933.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -195649.1077 EKtot = 49610.6477 EPtot = -245259.7554 BOND = 1371.9917 ANGLE = 3737.6343 DIHED = 5432.5597 1-4 NB = 1807.8832 1-4 EEL = 24381.7655 VDWAALS = 29688.0520 EELEC = -311679.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 140934.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195650.1952 EKtot = 49992.4357 EPtot = -245642.6309 BOND = 1406.1022 ANGLE = 3698.2092 DIHED = 5412.2853 1-4 NB = 1796.4840 1-4 EEL = 24483.5615 VDWAALS = 30151.7895 EELEC = -312591.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 140935.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195650.2882 EKtot = 49886.6877 EPtot = -245536.9759 BOND = 1402.3464 ANGLE = 3699.3243 DIHED = 5403.3616 1-4 NB = 1811.1783 1-4 EEL = 24434.4860 VDWAALS = 29722.2245 EELEC = -312009.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 140936.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195649.8078 EKtot = 49812.4814 EPtot = -245462.2892 BOND = 1334.2240 ANGLE = 3657.2417 DIHED = 5404.1139 1-4 NB = 1800.2027 1-4 EEL = 24503.1019 VDWAALS = 29942.4294 EELEC = -312103.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 140937.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195651.5788 EKtot = 49979.7710 EPtot = -245631.3498 BOND = 1385.9317 ANGLE = 3668.6139 DIHED = 5369.3602 1-4 NB = 1795.5728 1-4 EEL = 24474.9183 VDWAALS = 30122.6697 EELEC = -312448.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 140938.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195650.7366 EKtot = 50000.9921 EPtot = -245651.7288 BOND = 1387.2736 ANGLE = 3692.3091 DIHED = 5352.4533 1-4 NB = 1760.0495 1-4 EEL = 24375.5008 VDWAALS = 29984.3986 EELEC = -312203.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 140939.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195649.3496 EKtot = 50093.2383 EPtot = -245742.5878 BOND = 1393.8449 ANGLE = 3665.1051 DIHED = 5417.0238 1-4 NB = 1780.0547 1-4 EEL = 24412.9465 VDWAALS = 30222.2704 EELEC = -312633.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 140940.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195649.7129 EKtot = 49759.4758 EPtot = -245409.1887 BOND = 1437.8717 ANGLE = 3682.2130 DIHED = 5406.5526 1-4 NB = 1818.0149 1-4 EEL = 24449.5239 VDWAALS = 29292.8764 EELEC = -311496.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 140941.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195649.6492 EKtot = 49934.3206 EPtot = -245583.9699 BOND = 1384.9015 ANGLE = 3772.5908 DIHED = 5398.6492 1-4 NB = 1804.6820 1-4 EEL = 24452.7659 VDWAALS = 29893.3893 EELEC = -312290.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 140942.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195650.7156 EKtot = 49956.6332 EPtot = -245607.3488 BOND = 1425.3458 ANGLE = 3695.1620 DIHED = 5428.5776 1-4 NB = 1786.2516 1-4 EEL = 24485.6126 VDWAALS = 30030.5119 EELEC = -312458.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 140943.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195650.3283 EKtot = 49985.0461 EPtot = -245635.3744 BOND = 1403.5130 ANGLE = 3725.6172 DIHED = 5342.1111 1-4 NB = 1773.3062 1-4 EEL = 24432.8763 VDWAALS = 29627.9584 EELEC = -311940.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 140944.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195649.7687 EKtot = 49811.6970 EPtot = -245461.4657 BOND = 1362.3502 ANGLE = 3727.5333 DIHED = 5392.7378 1-4 NB = 1762.8119 1-4 EEL = 24389.4912 VDWAALS = 29683.8663 EELEC = -311780.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 140945.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195650.7123 EKtot = 50094.5937 EPtot = -245745.3060 BOND = 1369.7119 ANGLE = 3711.7935 DIHED = 5414.4159 1-4 NB = 1777.0756 1-4 EEL = 24420.9154 VDWAALS = 29793.6967 EELEC = -312232.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 140946.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195649.6212 EKtot = 49600.4714 EPtot = -245250.0926 BOND = 1397.1183 ANGLE = 3734.1726 DIHED = 5369.2463 1-4 NB = 1814.3515 1-4 EEL = 24465.3086 VDWAALS = 29765.9933 EELEC = -311796.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 140947.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195649.9289 EKtot = 49790.4357 EPtot = -245440.3646 BOND = 1368.5282 ANGLE = 3741.4888 DIHED = 5373.3140 1-4 NB = 1802.4135 1-4 EEL = 24439.4559 VDWAALS = 30327.9715 EELEC = -312493.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 140948.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195650.1868 EKtot = 49687.6222 EPtot = -245337.8089 BOND = 1404.9753 ANGLE = 3728.0164 DIHED = 5349.3986 1-4 NB = 1824.8090 1-4 EEL = 24436.0062 VDWAALS = 29741.9262 EELEC = -311822.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 140949.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195648.5367 EKtot = 49710.8636 EPtot = -245359.4003 BOND = 1369.3522 ANGLE = 3729.3620 DIHED = 5402.9955 1-4 NB = 1789.9966 1-4 EEL = 24418.2721 VDWAALS = 29940.1738 EELEC = -312009.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 140950.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195649.4336 EKtot = 49977.9863 EPtot = -245627.4198 BOND = 1411.1400 ANGLE = 3661.6302 DIHED = 5376.8463 1-4 NB = 1798.1861 1-4 EEL = 24409.4660 VDWAALS = 30001.7953 EELEC = -312286.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 140951.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195649.2898 EKtot = 49702.4672 EPtot = -245351.7571 BOND = 1363.5882 ANGLE = 3696.5795 DIHED = 5416.4274 1-4 NB = 1799.6184 1-4 EEL = 24459.9960 VDWAALS = 30083.2741 EELEC = -312171.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 140952.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195649.9059 EKtot = 49937.1826 EPtot = -245587.0885 BOND = 1426.3440 ANGLE = 3694.4463 DIHED = 5372.8459 1-4 NB = 1776.6890 1-4 EEL = 24357.4356 VDWAALS = 29539.8479 EELEC = -311754.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 140953.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -195650.7686 EKtot = 49529.5580 EPtot = -245180.3265 BOND = 1446.2629 ANGLE = 3734.9384 DIHED = 5347.0443 1-4 NB = 1780.3297 1-4 EEL = 24465.1553 VDWAALS = 29650.6992 EELEC = -311604.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 140954.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195650.2401 EKtot = 49908.4899 EPtot = -245558.7300 BOND = 1403.3644 ANGLE = 3802.7458 DIHED = 5324.1056 1-4 NB = 1797.4931 1-4 EEL = 24420.8154 VDWAALS = 29788.4059 EELEC = -312095.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 140955.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195650.8896 EKtot = 50087.3408 EPtot = -245738.2304 BOND = 1408.3160 ANGLE = 3822.4521 DIHED = 5378.0255 1-4 NB = 1757.7166 1-4 EEL = 24357.3610 VDWAALS = 30490.9802 EELEC = -312953.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 140956.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -195651.2366 EKtot = 50150.7007 EPtot = -245801.9373 BOND = 1423.0721 ANGLE = 3775.8580 DIHED = 5394.1445 1-4 NB = 1784.5690 1-4 EEL = 24439.0593 VDWAALS = 29926.1678 EELEC = -312544.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 140957.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195650.3918 EKtot = 50038.6663 EPtot = -245689.0581 BOND = 1402.0042 ANGLE = 3712.5145 DIHED = 5422.5525 1-4 NB = 1813.3536 1-4 EEL = 24411.9476 VDWAALS = 29818.5682 EELEC = -312269.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 140958.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195652.2037 EKtot = 49958.4370 EPtot = -245610.6407 BOND = 1438.5705 ANGLE = 3696.5063 DIHED = 5422.0050 1-4 NB = 1768.3959 1-4 EEL = 24406.3456 VDWAALS = 29673.2786 EELEC = -312015.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 140959.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195652.3893 EKtot = 50006.4145 EPtot = -245658.8038 BOND = 1373.6356 ANGLE = 3759.6886 DIHED = 5394.5477 1-4 NB = 1819.6649 1-4 EEL = 24439.6647 VDWAALS = 29883.5927 EELEC = -312329.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 140960.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195650.1023 EKtot = 49754.8896 EPtot = -245404.9919 BOND = 1406.7192 ANGLE = 3724.7825 DIHED = 5364.8689 1-4 NB = 1805.4124 1-4 EEL = 24389.6216 VDWAALS = 29683.7093 EELEC = -311780.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 140961.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195649.0100 EKtot = 49678.8302 EPtot = -245327.8402 BOND = 1421.3019 ANGLE = 3787.3911 DIHED = 5400.7400 1-4 NB = 1804.2640 1-4 EEL = 24443.6806 VDWAALS = 30046.1039 EELEC = -312231.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 140962.000 TEMP(K) = 304.55 PRESS = 0.0 Etot = -195652.3493 EKtot = 50219.7699 EPtot = -245872.1192 BOND = 1421.8444 ANGLE = 3752.8389 DIHED = 5359.8970 1-4 NB = 1775.6584 1-4 EEL = 24400.5418 VDWAALS = 30256.3298 EELEC = -312839.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 140963.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195650.0596 EKtot = 50077.4350 EPtot = -245727.4946 BOND = 1453.5202 ANGLE = 3744.8486 DIHED = 5395.0722 1-4 NB = 1803.6909 1-4 EEL = 24439.4653 VDWAALS = 30192.2636 EELEC = -312756.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 140964.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195649.9722 EKtot = 49885.4252 EPtot = -245535.3974 BOND = 1461.1379 ANGLE = 3712.0548 DIHED = 5386.0050 1-4 NB = 1790.0327 1-4 EEL = 24466.6519 VDWAALS = 29811.3132 EELEC = -312162.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 140965.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195650.4591 EKtot = 50080.8518 EPtot = -245731.3109 BOND = 1389.5400 ANGLE = 3713.1856 DIHED = 5404.5138 1-4 NB = 1793.6692 1-4 EEL = 24448.4268 VDWAALS = 29835.2484 EELEC = -312315.8949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 140966.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195650.4424 EKtot = 49940.2143 EPtot = -245590.6567 BOND = 1395.8477 ANGLE = 3743.0049 DIHED = 5351.9318 1-4 NB = 1795.7851 1-4 EEL = 24454.9982 VDWAALS = 30224.0077 EELEC = -312556.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 140967.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195649.3893 EKtot = 49949.4883 EPtot = -245598.8776 BOND = 1441.5025 ANGLE = 3755.8955 DIHED = 5385.5699 1-4 NB = 1754.4756 1-4 EEL = 24398.3182 VDWAALS = 30213.8903 EELEC = -312548.5296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 140968.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195650.0948 EKtot = 49726.3326 EPtot = -245376.4275 BOND = 1439.9982 ANGLE = 3750.4793 DIHED = 5427.6195 1-4 NB = 1809.5040 1-4 EEL = 24378.5219 VDWAALS = 30047.7561 EELEC = -312230.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 140969.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195651.8813 EKtot = 49969.7219 EPtot = -245621.6032 BOND = 1428.9981 ANGLE = 3709.0989 DIHED = 5310.1982 1-4 NB = 1806.2238 1-4 EEL = 24474.1026 VDWAALS = 29753.2311 EELEC = -312103.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 140970.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195649.3948 EKtot = 49849.3477 EPtot = -245498.7425 BOND = 1400.8863 ANGLE = 3695.2900 DIHED = 5388.1496 1-4 NB = 1807.5002 1-4 EEL = 24417.8205 VDWAALS = 29923.3839 EELEC = -312131.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 140971.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195649.2287 EKtot = 49952.2459 EPtot = -245601.4746 BOND = 1387.4007 ANGLE = 3773.8970 DIHED = 5376.5527 1-4 NB = 1798.8632 1-4 EEL = 24413.3954 VDWAALS = 30249.7645 EELEC = -312601.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 140972.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195650.4177 EKtot = 49871.3808 EPtot = -245521.7985 BOND = 1382.5863 ANGLE = 3671.7433 DIHED = 5380.1986 1-4 NB = 1775.7066 1-4 EEL = 24344.7041 VDWAALS = 30072.1706 EELEC = -312148.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 140973.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195650.7394 EKtot = 49905.7623 EPtot = -245556.5016 BOND = 1386.1557 ANGLE = 3762.2288 DIHED = 5374.3894 1-4 NB = 1789.4224 1-4 EEL = 24355.3167 VDWAALS = 29946.8957 EELEC = -312170.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 140974.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -195650.0589 EKtot = 49459.3161 EPtot = -245109.3750 BOND = 1407.9009 ANGLE = 3680.9724 DIHED = 5403.3192 1-4 NB = 1803.5250 1-4 EEL = 24363.7465 VDWAALS = 29778.4707 EELEC = -311547.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 140975.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195649.0447 EKtot = 49763.8505 EPtot = -245412.8952 BOND = 1350.7039 ANGLE = 3660.2174 DIHED = 5445.0228 1-4 NB = 1820.8936 1-4 EEL = 24404.6973 VDWAALS = 29446.2776 EELEC = -311540.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 140976.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195650.7566 EKtot = 50029.2453 EPtot = -245680.0020 BOND = 1349.5501 ANGLE = 3720.5311 DIHED = 5421.4518 1-4 NB = 1786.2631 1-4 EEL = 24383.8656 VDWAALS = 30123.1348 EELEC = -312464.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 140977.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195649.3070 EKtot = 49984.9319 EPtot = -245634.2389 BOND = 1441.7012 ANGLE = 3677.9037 DIHED = 5362.0221 1-4 NB = 1751.2491 1-4 EEL = 24373.6139 VDWAALS = 29763.9472 EELEC = -312004.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 140978.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195651.3789 EKtot = 49679.5866 EPtot = -245330.9655 BOND = 1404.5168 ANGLE = 3704.5921 DIHED = 5342.1078 1-4 NB = 1796.1417 1-4 EEL = 24479.4128 VDWAALS = 29956.4883 EELEC = -312014.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 140979.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195650.7117 EKtot = 50014.8005 EPtot = -245665.5122 BOND = 1394.1171 ANGLE = 3601.0863 DIHED = 5395.9124 1-4 NB = 1785.1812 1-4 EEL = 24451.2236 VDWAALS = 30190.6321 EELEC = -312483.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 140980.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195648.9704 EKtot = 49806.3937 EPtot = -245455.3640 BOND = 1387.4389 ANGLE = 3626.1815 DIHED = 5348.1276 1-4 NB = 1821.4012 1-4 EEL = 24437.8948 VDWAALS = 30127.5193 EELEC = -312203.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 140981.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195649.7351 EKtot = 49929.7045 EPtot = -245579.4396 BOND = 1408.4067 ANGLE = 3617.7479 DIHED = 5411.6621 1-4 NB = 1810.0523 1-4 EEL = 24434.1004 VDWAALS = 29827.7351 EELEC = -312089.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 140982.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195647.5628 EKtot = 49913.3738 EPtot = -245560.9365 BOND = 1412.7690 ANGLE = 3684.4798 DIHED = 5366.9690 1-4 NB = 1789.7966 1-4 EEL = 24409.5935 VDWAALS = 29940.1020 EELEC = -312164.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 140983.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195651.2778 EKtot = 50013.5073 EPtot = -245664.7850 BOND = 1392.3761 ANGLE = 3683.5877 DIHED = 5401.1020 1-4 NB = 1801.0064 1-4 EEL = 24436.3660 VDWAALS = 29895.7640 EELEC = -312274.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 140984.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195650.6489 EKtot = 49936.4096 EPtot = -245587.0585 BOND = 1425.9866 ANGLE = 3709.6925 DIHED = 5440.7790 1-4 NB = 1785.6162 1-4 EEL = 24381.4281 VDWAALS = 29577.0039 EELEC = -311907.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 140985.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195650.7776 EKtot = 49972.0839 EPtot = -245622.8615 BOND = 1346.2175 ANGLE = 3743.0325 DIHED = 5422.7402 1-4 NB = 1802.3402 1-4 EEL = 24454.3527 VDWAALS = 29797.8082 EELEC = -312189.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 140986.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195651.2423 EKtot = 49969.8393 EPtot = -245621.0816 BOND = 1378.0213 ANGLE = 3740.9521 DIHED = 5361.3453 1-4 NB = 1770.9413 1-4 EEL = 24414.2683 VDWAALS = 30026.2172 EELEC = -312312.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 140987.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195649.8689 EKtot = 49783.9375 EPtot = -245433.8064 BOND = 1392.2198 ANGLE = 3782.9902 DIHED = 5452.1131 1-4 NB = 1772.7790 1-4 EEL = 24397.1528 VDWAALS = 29963.6251 EELEC = -312194.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 140988.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195650.3949 EKtot = 49992.1834 EPtot = -245642.5783 BOND = 1372.5377 ANGLE = 3748.5561 DIHED = 5400.1875 1-4 NB = 1781.0550 1-4 EEL = 24449.6456 VDWAALS = 29686.4754 EELEC = -312081.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 140989.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195649.0503 EKtot = 49778.5391 EPtot = -245427.5894 BOND = 1408.3287 ANGLE = 3741.0599 DIHED = 5359.5715 1-4 NB = 1799.9281 1-4 EEL = 24447.0508 VDWAALS = 30091.7250 EELEC = -312275.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 140990.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195650.0346 EKtot = 49888.5881 EPtot = -245538.6226 BOND = 1438.5354 ANGLE = 3695.0433 DIHED = 5383.9241 1-4 NB = 1775.2335 1-4 EEL = 24380.1501 VDWAALS = 29943.8646 EELEC = -312155.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 140991.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195649.3947 EKtot = 49811.5683 EPtot = -245460.9630 BOND = 1435.1974 ANGLE = 3666.2271 DIHED = 5389.6622 1-4 NB = 1836.3808 1-4 EEL = 24462.7472 VDWAALS = 29542.9161 EELEC = -311794.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 140992.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195649.9399 EKtot = 49737.4078 EPtot = -245387.3477 BOND = 1416.4540 ANGLE = 3772.4043 DIHED = 5395.4488 1-4 NB = 1773.0031 1-4 EEL = 24342.0759 VDWAALS = 29497.9947 EELEC = -311584.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 140993.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195650.7053 EKtot = 49791.1335 EPtot = -245441.8388 BOND = 1388.2951 ANGLE = 3704.3870 DIHED = 5373.1004 1-4 NB = 1789.1566 1-4 EEL = 24366.4120 VDWAALS = 30124.2900 EELEC = -312187.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 140994.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195649.3237 EKtot = 49927.3973 EPtot = -245576.7210 BOND = 1476.4422 ANGLE = 3673.7839 DIHED = 5355.1224 1-4 NB = 1777.3442 1-4 EEL = 24389.7868 VDWAALS = 29790.4009 EELEC = -312039.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 140995.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195649.5367 EKtot = 50055.5878 EPtot = -245705.1245 BOND = 1407.1787 ANGLE = 3700.1875 DIHED = 5405.3890 1-4 NB = 1799.9834 1-4 EEL = 24403.2468 VDWAALS = 29924.2370 EELEC = -312345.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 140996.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195650.4987 EKtot = 49759.7111 EPtot = -245410.2097 BOND = 1385.0232 ANGLE = 3751.4494 DIHED = 5393.3681 1-4 NB = 1796.8708 1-4 EEL = 24436.3546 VDWAALS = 29932.3150 EELEC = -312105.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 140997.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195648.0955 EKtot = 49925.1383 EPtot = -245573.2338 BOND = 1413.1459 ANGLE = 3682.6553 DIHED = 5365.6267 1-4 NB = 1828.8106 1-4 EEL = 24463.9805 VDWAALS = 29783.6105 EELEC = -312111.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 140998.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195648.4147 EKtot = 49755.2146 EPtot = -245403.6293 BOND = 1378.0373 ANGLE = 3705.6074 DIHED = 5431.4242 1-4 NB = 1777.1157 1-4 EEL = 24350.6192 VDWAALS = 29613.8078 EELEC = -311660.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 140999.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195650.2433 EKtot = 49798.8839 EPtot = -245449.1272 BOND = 1363.8666 ANGLE = 3665.0764 DIHED = 5436.6911 1-4 NB = 1819.6346 1-4 EEL = 24480.3735 VDWAALS = 29945.4737 EELEC = -312160.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 141000.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195650.0627 EKtot = 50015.6731 EPtot = -245665.7358 BOND = 1387.9576 ANGLE = 3709.7509 DIHED = 5396.0868 1-4 NB = 1788.3055 1-4 EEL = 24355.1771 VDWAALS = 29796.9830 EELEC = -312099.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 141001.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195650.2339 EKtot = 49797.0757 EPtot = -245447.3096 BOND = 1456.1625 ANGLE = 3652.3254 DIHED = 5415.1906 1-4 NB = 1812.6262 1-4 EEL = 24420.6962 VDWAALS = 30189.6057 EELEC = -312393.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 141002.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195649.1378 EKtot = 49748.0645 EPtot = -245397.2023 BOND = 1406.7387 ANGLE = 3688.0623 DIHED = 5425.3124 1-4 NB = 1766.2830 1-4 EEL = 24428.5640 VDWAALS = 29712.7822 EELEC = -311824.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 141003.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195650.1827 EKtot = 50085.7310 EPtot = -245735.9137 BOND = 1383.3575 ANGLE = 3650.7512 DIHED = 5358.7684 1-4 NB = 1767.9050 1-4 EEL = 24407.8756 VDWAALS = 29585.6381 EELEC = -311890.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 141004.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195647.8863 EKtot = 49761.9945 EPtot = -245409.8809 BOND = 1346.7699 ANGLE = 3744.1506 DIHED = 5421.0382 1-4 NB = 1781.3495 1-4 EEL = 24499.0655 VDWAALS = 30149.2127 EELEC = -312351.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 141005.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195649.3592 EKtot = 49962.7021 EPtot = -245612.0613 BOND = 1348.0940 ANGLE = 3693.4275 DIHED = 5427.0129 1-4 NB = 1785.7934 1-4 EEL = 24466.3406 VDWAALS = 29686.1595 EELEC = -312018.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 141006.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195650.0087 EKtot = 49731.1017 EPtot = -245381.1104 BOND = 1415.9862 ANGLE = 3686.6382 DIHED = 5377.6706 1-4 NB = 1793.8445 1-4 EEL = 24450.3867 VDWAALS = 30018.3714 EELEC = -312124.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 141007.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195650.6418 EKtot = 50117.5558 EPtot = -245768.1977 BOND = 1388.9693 ANGLE = 3719.4480 DIHED = 5414.2117 1-4 NB = 1766.6483 1-4 EEL = 24398.7400 VDWAALS = 30180.5943 EELEC = -312636.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 141008.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195650.6224 EKtot = 49948.1848 EPtot = -245598.8072 BOND = 1392.9709 ANGLE = 3682.3100 DIHED = 5414.0605 1-4 NB = 1784.5146 1-4 EEL = 24439.0519 VDWAALS = 29778.4230 EELEC = -312090.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 141009.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195649.6735 EKtot = 49873.7154 EPtot = -245523.3890 BOND = 1392.3914 ANGLE = 3820.8745 DIHED = 5425.5726 1-4 NB = 1781.6080 1-4 EEL = 24376.0790 VDWAALS = 29921.2692 EELEC = -312241.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 141010.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195649.5164 EKtot = 49692.0517 EPtot = -245341.5681 BOND = 1407.3023 ANGLE = 3803.1746 DIHED = 5412.8179 1-4 NB = 1791.2997 1-4 EEL = 24378.6958 VDWAALS = 29590.4165 EELEC = -311725.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 141011.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195649.2019 EKtot = 50006.0326 EPtot = -245655.2345 BOND = 1450.2208 ANGLE = 3749.2354 DIHED = 5429.7327 1-4 NB = 1804.0320 1-4 EEL = 24365.4592 VDWAALS = 29707.4830 EELEC = -312161.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 141012.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195649.2435 EKtot = 49792.7532 EPtot = -245441.9967 BOND = 1429.6714 ANGLE = 3802.3574 DIHED = 5355.5778 1-4 NB = 1773.4427 1-4 EEL = 24452.2309 VDWAALS = 30024.0457 EELEC = -312279.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 141013.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195650.0525 EKtot = 49716.9364 EPtot = -245366.9889 BOND = 1416.8622 ANGLE = 3692.7346 DIHED = 5406.5301 1-4 NB = 1801.8492 1-4 EEL = 24394.7960 VDWAALS = 29590.8992 EELEC = -311670.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 141014.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195650.2456 EKtot = 49879.2746 EPtot = -245529.5202 BOND = 1443.2003 ANGLE = 3664.8089 DIHED = 5376.5452 1-4 NB = 1806.4989 1-4 EEL = 24336.6311 VDWAALS = 30061.7485 EELEC = -312218.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 141015.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195651.2996 EKtot = 49848.8056 EPtot = -245500.1052 BOND = 1397.2406 ANGLE = 3803.5061 DIHED = 5415.6082 1-4 NB = 1785.4401 1-4 EEL = 24312.4454 VDWAALS = 29613.6335 EELEC = -311827.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 141016.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195651.2433 EKtot = 50072.8905 EPtot = -245724.1338 BOND = 1384.8471 ANGLE = 3785.5908 DIHED = 5424.4616 1-4 NB = 1767.6325 1-4 EEL = 24346.3141 VDWAALS = 29710.2436 EELEC = -312143.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 141017.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195650.5174 EKtot = 49877.4732 EPtot = -245527.9906 BOND = 1378.6620 ANGLE = 3651.9347 DIHED = 5397.7292 1-4 NB = 1815.6452 1-4 EEL = 24415.9994 VDWAALS = 30108.3081 EELEC = -312296.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 141018.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195651.4820 EKtot = 49965.7822 EPtot = -245617.2642 BOND = 1358.3290 ANGLE = 3737.7920 DIHED = 5398.9864 1-4 NB = 1811.1519 1-4 EEL = 24397.4832 VDWAALS = 29586.7173 EELEC = -311907.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 141019.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195649.3728 EKtot = 49795.3301 EPtot = -245444.7028 BOND = 1393.0292 ANGLE = 3741.7649 DIHED = 5422.0857 1-4 NB = 1743.9505 1-4 EEL = 24339.6107 VDWAALS = 30177.6878 EELEC = -312262.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 141020.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195649.8478 EKtot = 49892.6937 EPtot = -245542.5415 BOND = 1346.6709 ANGLE = 3788.6322 DIHED = 5415.2697 1-4 NB = 1798.2585 1-4 EEL = 24335.8390 VDWAALS = 29889.1162 EELEC = -312116.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 141021.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195648.6777 EKtot = 49761.7788 EPtot = -245410.4565 BOND = 1408.3926 ANGLE = 3782.2375 DIHED = 5391.9041 1-4 NB = 1742.0959 1-4 EEL = 24321.6946 VDWAALS = 29673.1955 EELEC = -311729.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 141022.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195649.6032 EKtot = 49960.1257 EPtot = -245609.7289 BOND = 1444.0101 ANGLE = 3616.6297 DIHED = 5388.1598 1-4 NB = 1772.7468 1-4 EEL = 24404.1061 VDWAALS = 29746.6008 EELEC = -311981.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 141023.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195650.8912 EKtot = 49869.0506 EPtot = -245519.9417 BOND = 1389.6591 ANGLE = 3677.8632 DIHED = 5382.6542 1-4 NB = 1800.6872 1-4 EEL = 24415.6301 VDWAALS = 29954.7960 EELEC = -312141.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 141024.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195649.9083 EKtot = 49911.3272 EPtot = -245561.2355 BOND = 1421.5818 ANGLE = 3682.3150 DIHED = 5440.8987 1-4 NB = 1768.8588 1-4 EEL = 24368.3715 VDWAALS = 29685.6906 EELEC = -311928.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 141025.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195650.0444 EKtot = 49914.1191 EPtot = -245564.1635 BOND = 1399.7747 ANGLE = 3699.8384 DIHED = 5385.1472 1-4 NB = 1777.2027 1-4 EEL = 24452.8415 VDWAALS = 29830.1490 EELEC = -312109.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 141026.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195650.6363 EKtot = 49993.4936 EPtot = -245644.1299 BOND = 1378.9743 ANGLE = 3667.2379 DIHED = 5408.2221 1-4 NB = 1763.9192 1-4 EEL = 24338.3872 VDWAALS = 29801.1207 EELEC = -312001.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 141027.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195650.4858 EKtot = 49836.7343 EPtot = -245487.2202 BOND = 1348.2989 ANGLE = 3666.4646 DIHED = 5370.4014 1-4 NB = 1778.8375 1-4 EEL = 24352.5089 VDWAALS = 29813.4499 EELEC = -311817.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 141028.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195649.4307 EKtot = 49873.1886 EPtot = -245522.6193 BOND = 1399.7902 ANGLE = 3664.9447 DIHED = 5415.8927 1-4 NB = 1785.6967 1-4 EEL = 24407.4118 VDWAALS = 29931.8504 EELEC = -312128.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 141029.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195649.2559 EKtot = 50008.7346 EPtot = -245657.9905 BOND = 1348.6108 ANGLE = 3742.6435 DIHED = 5382.7967 1-4 NB = 1779.5751 1-4 EEL = 24360.1289 VDWAALS = 30273.4326 EELEC = -312545.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 141030.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195650.4429 EKtot = 49881.3305 EPtot = -245531.7734 BOND = 1409.4434 ANGLE = 3732.2672 DIHED = 5445.3705 1-4 NB = 1780.7178 1-4 EEL = 24371.0905 VDWAALS = 29745.2921 EELEC = -312015.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 141031.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195650.1040 EKtot = 49798.3075 EPtot = -245448.4115 BOND = 1339.0929 ANGLE = 3697.0997 DIHED = 5377.3234 1-4 NB = 1825.3623 1-4 EEL = 24420.5781 VDWAALS = 29902.3481 EELEC = -312010.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 141032.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195650.6065 EKtot = 49758.0601 EPtot = -245408.6666 BOND = 1353.3713 ANGLE = 3702.9151 DIHED = 5413.2065 1-4 NB = 1779.7814 1-4 EEL = 24410.9864 VDWAALS = 29819.1672 EELEC = -311888.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 141033.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195649.2303 EKtot = 49770.8818 EPtot = -245420.1120 BOND = 1406.2522 ANGLE = 3657.2583 DIHED = 5396.3839 1-4 NB = 1795.4890 1-4 EEL = 24418.1060 VDWAALS = 29685.5962 EELEC = -311779.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 141034.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195650.5902 EKtot = 49971.4315 EPtot = -245622.0216 BOND = 1350.3584 ANGLE = 3726.2488 DIHED = 5353.1815 1-4 NB = 1766.9958 1-4 EEL = 24335.2603 VDWAALS = 29579.8186 EELEC = -311733.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 141035.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195649.6002 EKtot = 49692.4792 EPtot = -245342.0795 BOND = 1359.6635 ANGLE = 3654.4926 DIHED = 5396.3013 1-4 NB = 1791.4415 1-4 EEL = 24426.1645 VDWAALS = 29415.8793 EELEC = -311386.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 141036.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195649.0821 EKtot = 49830.9743 EPtot = -245480.0564 BOND = 1411.2561 ANGLE = 3689.2134 DIHED = 5399.1550 1-4 NB = 1767.0809 1-4 EEL = 24361.4549 VDWAALS = 29696.6115 EELEC = -311804.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 141037.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195649.6751 EKtot = 49853.8287 EPtot = -245503.5038 BOND = 1362.3689 ANGLE = 3686.9278 DIHED = 5384.1921 1-4 NB = 1778.7128 1-4 EEL = 24421.5983 VDWAALS = 29962.3801 EELEC = -312099.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 141038.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195649.8853 EKtot = 49903.0263 EPtot = -245552.9116 BOND = 1408.9162 ANGLE = 3632.9798 DIHED = 5441.7530 1-4 NB = 1800.0437 1-4 EEL = 24426.5807 VDWAALS = 29496.0336 EELEC = -311759.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 141039.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195651.1650 EKtot = 49807.9687 EPtot = -245459.1337 BOND = 1421.9052 ANGLE = 3655.1542 DIHED = 5400.7130 1-4 NB = 1777.4600 1-4 EEL = 24389.1008 VDWAALS = 29742.0452 EELEC = -311845.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 141040.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195651.0891 EKtot = 50044.6786 EPtot = -245695.7677 BOND = 1329.5986 ANGLE = 3696.6728 DIHED = 5411.6326 1-4 NB = 1782.5197 1-4 EEL = 24367.6458 VDWAALS = 29980.5371 EELEC = -312264.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 141041.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195649.7633 EKtot = 49655.5806 EPtot = -245305.3439 BOND = 1381.0060 ANGLE = 3711.1756 DIHED = 5392.9469 1-4 NB = 1778.5828 1-4 EEL = 24383.9660 VDWAALS = 29797.9995 EELEC = -311751.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 141042.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195650.3418 EKtot = 49875.2494 EPtot = -245525.5912 BOND = 1413.1088 ANGLE = 3618.7343 DIHED = 5373.4243 1-4 NB = 1801.1316 1-4 EEL = 24472.3090 VDWAALS = 30103.3971 EELEC = -312307.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 141043.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195648.5425 EKtot = 50040.7031 EPtot = -245689.2456 BOND = 1403.0671 ANGLE = 3716.3912 DIHED = 5362.6923 1-4 NB = 1783.7066 1-4 EEL = 24397.1673 VDWAALS = 29977.8541 EELEC = -312330.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 141044.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195649.8942 EKtot = 49907.6208 EPtot = -245557.5150 BOND = 1352.1049 ANGLE = 3676.4078 DIHED = 5414.1204 1-4 NB = 1797.6650 1-4 EEL = 24391.0371 VDWAALS = 29965.8643 EELEC = -312154.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 141045.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195648.7019 EKtot = 49952.5922 EPtot = -245601.2940 BOND = 1465.7069 ANGLE = 3738.6856 DIHED = 5376.1886 1-4 NB = 1800.0738 1-4 EEL = 24441.6932 VDWAALS = 29964.9960 EELEC = -312388.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 141046.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195649.1175 EKtot = 49864.4653 EPtot = -245513.5828 BOND = 1398.7464 ANGLE = 3721.0445 DIHED = 5444.8502 1-4 NB = 1788.6072 1-4 EEL = 24388.9853 VDWAALS = 30520.2703 EELEC = -312776.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 141047.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195650.0961 EKtot = 49801.6765 EPtot = -245451.7727 BOND = 1442.4714 ANGLE = 3690.7281 DIHED = 5408.6189 1-4 NB = 1788.3084 1-4 EEL = 24352.9647 VDWAALS = 29770.0960 EELEC = -311904.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 141048.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195652.0916 EKtot = 49977.1355 EPtot = -245629.2270 BOND = 1395.7597 ANGLE = 3678.5002 DIHED = 5418.5303 1-4 NB = 1796.0468 1-4 EEL = 24363.1564 VDWAALS = 29400.6076 EELEC = -311681.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 141049.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195648.5961 EKtot = 49714.9413 EPtot = -245363.5374 BOND = 1405.6449 ANGLE = 3728.5465 DIHED = 5383.8725 1-4 NB = 1792.0932 1-4 EEL = 24370.3983 VDWAALS = 29993.9310 EELEC = -312038.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 141050.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195650.5284 EKtot = 49883.2902 EPtot = -245533.8186 BOND = 1405.3743 ANGLE = 3636.2066 DIHED = 5392.2401 1-4 NB = 1789.4209 1-4 EEL = 24395.3763 VDWAALS = 30036.5447 EELEC = -312188.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 141050.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195650.7670 EKtot = 49864.3481 EPtot = -245515.1152 BOND = 1393.8583 ANGLE = 3709.3340 DIHED = 5404.8319 1-4 NB = 1790.1766 1-4 EEL = 24410.1960 VDWAALS = 29894.4821 EELEC = -312117.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 141050.000 TEMP(K) = 0.85 PRESS = 0.0 Etot = 1.0021 EKtot = 139.5257 EPtot = 139.8373 BOND = 30.6132 ANGLE = 47.7919 DIHED = 27.0202 1-4 NB = 18.2050 1-4 EEL = 44.4884 VDWAALS = 235.3555 EELEC = 296.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1196 Ewald error estimate: 0.6091E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7576.12 35.51 | Nonbond 13257.26 62.14 | Bond 3.15 0.01 | Angle 30.46 0.14 | Dihedral 120.69 0.57 | Shake 111.47 0.52 | RunMD 235.60 1.10 | Other 1.02 0.00 | ------------------------------ | Total 21335.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 475.97 2.23 | Build List 571.22 2.68 | --------------------------------- | Total 1047.20 4.91 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7344.93 34.43 | Exclude Masked 152.85 0.72 | Other 747.73 3.50 | --------------------------------- | Total 8245.51 38.65 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 216.27 1.01 | Grid Charges 199.78 0.94 | Scalar Sum 966.57 4.53 | Gradient Sum 289.99 1.36 | FFT 2256.72 10.58 | --------------------------------- | Total 3929.33 18.42 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.13 0.12 | Image Reassign 8.60 0.04 | FFT Reassign 0.04 0.00 | ------------------------------------ | Total 34.77 0.16 | Master Setup CPU time: 0.72 seconds | Master NonSetup CPU time: 22367.12 seconds | Master Total CPU time: 22367.84 seconds 6.21 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 22488 seconds | Master Total wall time: 22489 seconds 6.25 hours