------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/13/2009 at 12:38:29 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod361.out | INPCRD: 123_1SVT_chainA_apo_prod360.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod361.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod361.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =353800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 353801.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318021.9597 EKtot = 77996.9638 EPtot = -396018.9235 BOND = 1388.5851 ANGLE = 3796.4269 DIHED = 5382.4462 1-4 NB = 1764.6673 1-4 EEL = 24284.2733 VDWAALS = 52738.7235 EELEC = -485374.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 353802.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318024.6319 EKtot = 77967.0240 EPtot = -395991.6559 BOND = 1357.8273 ANGLE = 3784.6481 DIHED = 5380.6935 1-4 NB = 1794.2441 1-4 EEL = 24277.0967 VDWAALS = 52327.8276 EELEC = -484913.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 353803.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318024.2279 EKtot = 78594.7280 EPtot = -396618.9559 BOND = 1433.4785 ANGLE = 3741.7976 DIHED = 5356.4215 1-4 NB = 1764.2102 1-4 EEL = 24363.5430 VDWAALS = 52667.4658 EELEC = -485945.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 353804.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318023.9003 EKtot = 78073.6687 EPtot = -396097.5690 BOND = 1392.5360 ANGLE = 3747.9087 DIHED = 5439.4318 1-4 NB = 1777.9489 1-4 EEL = 24337.6101 VDWAALS = 52338.4545 EELEC = -485131.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 353805.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318021.2318 EKtot = 77965.4957 EPtot = -395986.7275 BOND = 1470.1830 ANGLE = 3743.6348 DIHED = 5421.6964 1-4 NB = 1763.7267 1-4 EEL = 24282.9680 VDWAALS = 52610.0813 EELEC = -485279.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 353806.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318022.7933 EKtot = 78074.8068 EPtot = -396097.6001 BOND = 1404.9560 ANGLE = 3725.6829 DIHED = 5387.2794 1-4 NB = 1794.4316 1-4 EEL = 24403.6540 VDWAALS = 52227.9557 EELEC = -485041.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 353807.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318023.8985 EKtot = 78329.3817 EPtot = -396353.2802 BOND = 1333.2530 ANGLE = 3766.4823 DIHED = 5382.6403 1-4 NB = 1793.8403 1-4 EEL = 24342.3639 VDWAALS = 52249.9630 EELEC = -485221.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 353808.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318023.9567 EKtot = 78108.6726 EPtot = -396132.6293 BOND = 1406.8632 ANGLE = 3705.5149 DIHED = 5354.6647 1-4 NB = 1787.5501 1-4 EEL = 24362.9329 VDWAALS = 52761.3731 EELEC = -485511.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 353809.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318023.9543 EKtot = 78241.9127 EPtot = -396265.8670 BOND = 1379.2701 ANGLE = 3762.3750 DIHED = 5375.5064 1-4 NB = 1771.7900 1-4 EEL = 24326.1332 VDWAALS = 52290.2093 EELEC = -485171.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 353810.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318021.8201 EKtot = 78008.0705 EPtot = -396029.8907 BOND = 1392.6200 ANGLE = 3830.4780 DIHED = 5399.5559 1-4 NB = 1765.2713 1-4 EEL = 24312.8157 VDWAALS = 52237.1943 EELEC = -484967.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 353811.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318022.7423 EKtot = 78238.9005 EPtot = -396261.6427 BOND = 1383.8023 ANGLE = 3649.3655 DIHED = 5390.4080 1-4 NB = 1811.2053 1-4 EEL = 24392.7757 VDWAALS = 52519.6473 EELEC = -485408.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 353812.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318024.6441 EKtot = 78371.3370 EPtot = -396395.9811 BOND = 1408.5899 ANGLE = 3675.2676 DIHED = 5378.7105 1-4 NB = 1770.1591 1-4 EEL = 24442.0206 VDWAALS = 52336.6772 EELEC = -485407.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 353813.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318023.5495 EKtot = 78130.6886 EPtot = -396154.2381 BOND = 1390.0187 ANGLE = 3742.4830 DIHED = 5335.1907 1-4 NB = 1781.0209 1-4 EEL = 24328.4825 VDWAALS = 52836.1411 EELEC = -485567.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 353814.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318022.6006 EKtot = 77917.2158 EPtot = -395939.8165 BOND = 1368.6292 ANGLE = 3685.5853 DIHED = 5381.4307 1-4 NB = 1787.2102 1-4 EEL = 24373.8037 VDWAALS = 52547.5599 EELEC = -485084.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 353815.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318022.4404 EKtot = 77938.9355 EPtot = -395961.3759 BOND = 1392.2120 ANGLE = 3690.4447 DIHED = 5376.2407 1-4 NB = 1826.9670 1-4 EEL = 24395.2315 VDWAALS = 52803.3519 EELEC = -485445.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 353816.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318022.0612 EKtot = 77793.1876 EPtot = -395815.2487 BOND = 1378.9760 ANGLE = 3678.8666 DIHED = 5388.9868 1-4 NB = 1827.5609 1-4 EEL = 24357.2306 VDWAALS = 51708.0790 EELEC = -484154.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 353817.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.9269 EKtot = 78225.8659 EPtot = -396249.7929 BOND = 1371.5215 ANGLE = 3658.7987 DIHED = 5380.3837 1-4 NB = 1793.6852 1-4 EEL = 24405.0735 VDWAALS = 52160.5414 EELEC = -485019.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 353818.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318024.7077 EKtot = 78127.7262 EPtot = -396152.4339 BOND = 1374.3482 ANGLE = 3702.2864 DIHED = 5350.6526 1-4 NB = 1785.6158 1-4 EEL = 24368.9000 VDWAALS = 52455.9377 EELEC = -485190.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 353819.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318023.5081 EKtot = 78067.4220 EPtot = -396090.9301 BOND = 1394.0486 ANGLE = 3671.3311 DIHED = 5357.5850 1-4 NB = 1771.7038 1-4 EEL = 24291.2599 VDWAALS = 52024.8716 EELEC = -484601.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 353820.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318022.9226 EKtot = 77965.8165 EPtot = -395988.7391 BOND = 1379.6244 ANGLE = 3684.0681 DIHED = 5372.4891 1-4 NB = 1790.2320 1-4 EEL = 24292.5875 VDWAALS = 52552.0316 EELEC = -485059.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 353821.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318022.5359 EKtot = 78233.9931 EPtot = -396256.5290 BOND = 1377.5129 ANGLE = 3654.4713 DIHED = 5355.4287 1-4 NB = 1798.8233 1-4 EEL = 24408.2612 VDWAALS = 52209.3660 EELEC = -485060.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 353822.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318023.9446 EKtot = 77831.0516 EPtot = -395854.9962 BOND = 1356.3711 ANGLE = 3642.7131 DIHED = 5338.9051 1-4 NB = 1807.6986 1-4 EEL = 24391.6530 VDWAALS = 51774.9847 EELEC = -484167.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 353823.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318022.5559 EKtot = 77951.5851 EPtot = -395974.1410 BOND = 1417.3728 ANGLE = 3755.2999 DIHED = 5376.3515 1-4 NB = 1774.5763 1-4 EEL = 24296.1671 VDWAALS = 52433.8632 EELEC = -485027.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 353824.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318023.1222 EKtot = 78009.2379 EPtot = -396032.3601 BOND = 1435.9924 ANGLE = 3674.4737 DIHED = 5378.0209 1-4 NB = 1772.8031 1-4 EEL = 24326.5232 VDWAALS = 51609.3756 EELEC = -484229.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 353825.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318023.1819 EKtot = 78163.5568 EPtot = -396186.7387 BOND = 1379.5354 ANGLE = 3676.4902 DIHED = 5355.9221 1-4 NB = 1822.7644 1-4 EEL = 24335.6885 VDWAALS = 52503.9232 EELEC = -485261.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 353826.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318023.1044 EKtot = 78406.8323 EPtot = -396429.9367 BOND = 1400.9245 ANGLE = 3653.3857 DIHED = 5333.6645 1-4 NB = 1805.2665 1-4 EEL = 24288.0478 VDWAALS = 51970.5331 EELEC = -484881.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 353827.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318023.2385 EKtot = 78099.6988 EPtot = -396122.9373 BOND = 1332.3267 ANGLE = 3743.2420 DIHED = 5441.3880 1-4 NB = 1779.4046 1-4 EEL = 24371.0104 VDWAALS = 52402.9154 EELEC = -485193.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 353828.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318024.0133 EKtot = 78245.1486 EPtot = -396269.1619 BOND = 1408.6792 ANGLE = 3663.6622 DIHED = 5388.0602 1-4 NB = 1774.6673 1-4 EEL = 24332.9488 VDWAALS = 52597.0856 EELEC = -485434.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 353829.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318022.4350 EKtot = 78193.4901 EPtot = -396215.9251 BOND = 1375.4362 ANGLE = 3718.7121 DIHED = 5377.9906 1-4 NB = 1788.6830 1-4 EEL = 24363.4738 VDWAALS = 52940.7438 EELEC = -485780.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 353830.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318023.8801 EKtot = 78230.1977 EPtot = -396254.0778 BOND = 1311.8350 ANGLE = 3707.0296 DIHED = 5364.0180 1-4 NB = 1804.8221 1-4 EEL = 24379.3410 VDWAALS = 53040.7181 EELEC = -485861.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 353831.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318022.8681 EKtot = 78354.2974 EPtot = -396377.1654 BOND = 1346.1202 ANGLE = 3749.3247 DIHED = 5372.9716 1-4 NB = 1811.5269 1-4 EEL = 24357.9383 VDWAALS = 52352.6953 EELEC = -485367.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 353832.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318023.1041 EKtot = 78191.7429 EPtot = -396214.8470 BOND = 1382.4711 ANGLE = 3637.1297 DIHED = 5330.4034 1-4 NB = 1806.2528 1-4 EEL = 24448.9037 VDWAALS = 52299.5193 EELEC = -485119.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 353833.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318024.1289 EKtot = 78488.5545 EPtot = -396512.6834 BOND = 1361.1229 ANGLE = 3629.9152 DIHED = 5373.7751 1-4 NB = 1787.2959 1-4 EEL = 24388.0625 VDWAALS = 52123.1444 EELEC = -485175.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 353834.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318022.4081 EKtot = 78309.7245 EPtot = -396332.1326 BOND = 1388.1874 ANGLE = 3768.1037 DIHED = 5364.6724 1-4 NB = 1771.4498 1-4 EEL = 24311.7290 VDWAALS = 52507.9583 EELEC = -485444.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 353835.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318023.7786 EKtot = 78295.6056 EPtot = -396319.3842 BOND = 1366.2680 ANGLE = 3702.0596 DIHED = 5426.7017 1-4 NB = 1802.0281 1-4 EEL = 24401.7832 VDWAALS = 52701.2073 EELEC = -485719.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 353836.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318023.4387 EKtot = 78166.8463 EPtot = -396190.2850 BOND = 1425.0191 ANGLE = 3695.7128 DIHED = 5393.5403 1-4 NB = 1797.7435 1-4 EEL = 24379.5332 VDWAALS = 52776.3166 EELEC = -485658.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 353837.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318022.2027 EKtot = 77892.8356 EPtot = -395915.0383 BOND = 1429.1021 ANGLE = 3648.6270 DIHED = 5384.8079 1-4 NB = 1798.9352 1-4 EEL = 24295.8806 VDWAALS = 51955.7363 EELEC = -484428.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 353838.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318022.6277 EKtot = 78146.6708 EPtot = -396169.2985 BOND = 1396.5270 ANGLE = 3704.2071 DIHED = 5416.0767 1-4 NB = 1781.6074 1-4 EEL = 24353.3071 VDWAALS = 52245.7741 EELEC = -485066.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 353839.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318023.5714 EKtot = 78125.1249 EPtot = -396148.6964 BOND = 1404.6490 ANGLE = 3673.3882 DIHED = 5330.9667 1-4 NB = 1748.5799 1-4 EEL = 24328.1716 VDWAALS = 52593.9293 EELEC = -485228.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 353840.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318024.4066 EKtot = 77798.8948 EPtot = -395823.3014 BOND = 1397.0707 ANGLE = 3670.7904 DIHED = 5350.6263 1-4 NB = 1834.1507 1-4 EEL = 24346.2883 VDWAALS = 52039.2590 EELEC = -484461.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 353841.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318024.1935 EKtot = 78161.1146 EPtot = -396185.3082 BOND = 1410.0625 ANGLE = 3625.8487 DIHED = 5339.0015 1-4 NB = 1783.9607 1-4 EEL = 24325.9481 VDWAALS = 52180.8692 EELEC = -484850.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 353842.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318023.0281 EKtot = 78121.9241 EPtot = -396144.9521 BOND = 1396.6529 ANGLE = 3676.9672 DIHED = 5368.8378 1-4 NB = 1777.5244 1-4 EEL = 24429.9361 VDWAALS = 52709.3145 EELEC = -485504.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 353843.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318023.0833 EKtot = 78348.0578 EPtot = -396371.1411 BOND = 1406.6288 ANGLE = 3735.4843 DIHED = 5344.1376 1-4 NB = 1799.0094 1-4 EEL = 24286.0415 VDWAALS = 52542.4772 EELEC = -485484.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7839E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 353844.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318021.6981 EKtot = 77984.3062 EPtot = -396006.0043 BOND = 1383.4531 ANGLE = 3625.8636 DIHED = 5360.4214 1-4 NB = 1807.9417 1-4 EEL = 24341.9028 VDWAALS = 52227.4881 EELEC = -484753.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 353845.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318024.7616 EKtot = 78415.0397 EPtot = -396439.8013 BOND = 1317.6747 ANGLE = 3657.8793 DIHED = 5389.1512 1-4 NB = 1790.5531 1-4 EEL = 24362.4317 VDWAALS = 52631.2944 EELEC = -485588.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 353846.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318024.5258 EKtot = 78120.8935 EPtot = -396145.4193 BOND = 1338.1049 ANGLE = 3745.5597 DIHED = 5398.4166 1-4 NB = 1783.6072 1-4 EEL = 24285.1257 VDWAALS = 52543.8489 EELEC = -485240.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 353847.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318023.1715 EKtot = 78239.9325 EPtot = -396263.1040 BOND = 1427.0942 ANGLE = 3663.5615 DIHED = 5420.0518 1-4 NB = 1777.3275 1-4 EEL = 24366.1705 VDWAALS = 52717.3513 EELEC = -485634.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 353848.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318021.4060 EKtot = 77816.2711 EPtot = -395837.6770 BOND = 1396.1122 ANGLE = 3725.6711 DIHED = 5399.6202 1-4 NB = 1794.4857 1-4 EEL = 24395.6374 VDWAALS = 52743.0164 EELEC = -485292.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 353849.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318023.1224 EKtot = 77989.0692 EPtot = -396012.1916 BOND = 1403.7536 ANGLE = 3730.5163 DIHED = 5354.5469 1-4 NB = 1768.8992 1-4 EEL = 24344.4517 VDWAALS = 52501.3146 EELEC = -485115.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 353850.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318023.1472 EKtot = 78006.0699 EPtot = -396029.2171 BOND = 1337.2853 ANGLE = 3704.5557 DIHED = 5359.3627 1-4 NB = 1794.5335 1-4 EEL = 24357.3681 VDWAALS = 52149.4293 EELEC = -484731.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 353851.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318023.6285 EKtot = 77994.8052 EPtot = -396018.4337 BOND = 1417.7839 ANGLE = 3690.6970 DIHED = 5365.1560 1-4 NB = 1775.1869 1-4 EEL = 24350.3014 VDWAALS = 52080.2759 EELEC = -484697.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 353852.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318024.9784 EKtot = 78449.5977 EPtot = -396474.5761 BOND = 1385.1784 ANGLE = 3753.8626 DIHED = 5392.6281 1-4 NB = 1810.3186 1-4 EEL = 24394.3845 VDWAALS = 52609.6493 EELEC = -485820.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 353853.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318023.7587 EKtot = 77882.8096 EPtot = -395906.5683 BOND = 1383.6228 ANGLE = 3738.6019 DIHED = 5390.9579 1-4 NB = 1785.8538 1-4 EEL = 24369.7349 VDWAALS = 52359.1232 EELEC = -484934.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 353854.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.1242 EKtot = 78050.2364 EPtot = -396072.3606 BOND = 1401.0550 ANGLE = 3690.7848 DIHED = 5340.4691 1-4 NB = 1766.3721 1-4 EEL = 24308.2578 VDWAALS = 52327.8106 EELEC = -484907.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 353855.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318023.5247 EKtot = 78210.6417 EPtot = -396234.1664 BOND = 1417.5641 ANGLE = 3711.6129 DIHED = 5389.5196 1-4 NB = 1787.0090 1-4 EEL = 24435.3602 VDWAALS = 52424.1805 EELEC = -485399.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 353856.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318022.6288 EKtot = 78179.3504 EPtot = -396201.9792 BOND = 1430.8764 ANGLE = 3676.3036 DIHED = 5377.6820 1-4 NB = 1790.6838 1-4 EEL = 24487.5846 VDWAALS = 52652.1927 EELEC = -485617.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 353857.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318023.7029 EKtot = 78096.9390 EPtot = -396120.6419 BOND = 1346.7460 ANGLE = 3721.6501 DIHED = 5403.9192 1-4 NB = 1823.4821 1-4 EEL = 24384.3587 VDWAALS = 52291.3315 EELEC = -485092.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 353858.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318024.2323 EKtot = 78505.8094 EPtot = -396530.0417 BOND = 1459.7911 ANGLE = 3664.8440 DIHED = 5397.7793 1-4 NB = 1798.1948 1-4 EEL = 24340.6713 VDWAALS = 52131.6817 EELEC = -485323.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 353859.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318023.4592 EKtot = 78312.9771 EPtot = -396336.4363 BOND = 1378.3315 ANGLE = 3674.3886 DIHED = 5361.7589 1-4 NB = 1781.9436 1-4 EEL = 24364.6878 VDWAALS = 52518.0353 EELEC = -485415.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 353860.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318023.1647 EKtot = 77836.2332 EPtot = -395859.3979 BOND = 1436.8322 ANGLE = 3741.2318 DIHED = 5368.2422 1-4 NB = 1782.3015 1-4 EEL = 24343.8760 VDWAALS = 52282.0507 EELEC = -484813.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 353861.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318023.9585 EKtot = 78290.7052 EPtot = -396314.6637 BOND = 1421.6393 ANGLE = 3730.4213 DIHED = 5418.3756 1-4 NB = 1774.1724 1-4 EEL = 24354.3148 VDWAALS = 52347.7182 EELEC = -485361.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 353862.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318024.9114 EKtot = 78210.8229 EPtot = -396235.7343 BOND = 1387.5576 ANGLE = 3703.6160 DIHED = 5393.1119 1-4 NB = 1819.0103 1-4 EEL = 24391.4356 VDWAALS = 52609.9444 EELEC = -485540.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 353863.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318024.0502 EKtot = 78559.0120 EPtot = -396583.0622 BOND = 1377.6393 ANGLE = 3693.9742 DIHED = 5362.0085 1-4 NB = 1803.3146 1-4 EEL = 24363.2914 VDWAALS = 52524.1408 EELEC = -485707.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 353864.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318024.2381 EKtot = 78337.4062 EPtot = -396361.6442 BOND = 1424.0004 ANGLE = 3704.2287 DIHED = 5378.6967 1-4 NB = 1787.7921 1-4 EEL = 24390.1958 VDWAALS = 52426.2382 EELEC = -485472.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 353865.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318023.9485 EKtot = 78234.8228 EPtot = -396258.7713 BOND = 1352.0387 ANGLE = 3801.4429 DIHED = 5376.5096 1-4 NB = 1778.2846 1-4 EEL = 24312.4619 VDWAALS = 52895.2404 EELEC = -485774.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 353866.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318022.6617 EKtot = 78075.7696 EPtot = -396098.4312 BOND = 1361.5302 ANGLE = 3665.3716 DIHED = 5373.0883 1-4 NB = 1789.3632 1-4 EEL = 24358.0929 VDWAALS = 52139.7171 EELEC = -484785.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 353867.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318024.3011 EKtot = 78185.1114 EPtot = -396209.4125 BOND = 1436.8063 ANGLE = 3679.1681 DIHED = 5387.1228 1-4 NB = 1763.7911 1-4 EEL = 24361.9509 VDWAALS = 52433.2618 EELEC = -485271.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 353868.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318024.3023 EKtot = 78012.0317 EPtot = -396036.3340 BOND = 1409.5002 ANGLE = 3654.9056 DIHED = 5392.3172 1-4 NB = 1789.5709 1-4 EEL = 24322.5189 VDWAALS = 52671.8895 EELEC = -485277.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 353869.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318024.8534 EKtot = 78092.9545 EPtot = -396117.8078 BOND = 1404.1491 ANGLE = 3676.6463 DIHED = 5409.2771 1-4 NB = 1785.8391 1-4 EEL = 24362.4556 VDWAALS = 52978.6469 EELEC = -485734.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 353870.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318024.6924 EKtot = 78118.6694 EPtot = -396143.3619 BOND = 1450.8953 ANGLE = 3651.2315 DIHED = 5352.8527 1-4 NB = 1761.1719 1-4 EEL = 24271.8774 VDWAALS = 52474.1911 EELEC = -485105.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 353871.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318022.5664 EKtot = 77994.8120 EPtot = -396017.3784 BOND = 1417.1178 ANGLE = 3691.8095 DIHED = 5302.0624 1-4 NB = 1782.3397 1-4 EEL = 24397.1600 VDWAALS = 52093.6566 EELEC = -484701.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 353872.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318022.1549 EKtot = 78041.0789 EPtot = -396063.2338 BOND = 1410.6538 ANGLE = 3666.5990 DIHED = 5390.2233 1-4 NB = 1797.8775 1-4 EEL = 24314.8898 VDWAALS = 52480.9853 EELEC = -485124.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 353873.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318023.7939 EKtot = 78431.5813 EPtot = -396455.3753 BOND = 1408.8449 ANGLE = 3678.5289 DIHED = 5361.0501 1-4 NB = 1779.3538 1-4 EEL = 24330.7148 VDWAALS = 52465.1561 EELEC = -485479.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 353874.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318024.3808 EKtot = 78328.0760 EPtot = -396352.4568 BOND = 1357.7776 ANGLE = 3679.9444 DIHED = 5354.2960 1-4 NB = 1853.7551 1-4 EEL = 24298.7759 VDWAALS = 52529.5163 EELEC = -485426.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 353875.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318023.4693 EKtot = 78133.7801 EPtot = -396157.2495 BOND = 1374.8805 ANGLE = 3713.4951 DIHED = 5359.5577 1-4 NB = 1805.6730 1-4 EEL = 24437.5350 VDWAALS = 52485.2689 EELEC = -485333.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 353876.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318022.4213 EKtot = 78097.4673 EPtot = -396119.8887 BOND = 1407.1633 ANGLE = 3820.5181 DIHED = 5398.8706 1-4 NB = 1773.2718 1-4 EEL = 24329.1516 VDWAALS = 52613.7755 EELEC = -485462.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 353877.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318023.1245 EKtot = 78401.7513 EPtot = -396424.8758 BOND = 1374.7855 ANGLE = 3752.2430 DIHED = 5350.5400 1-4 NB = 1788.4386 1-4 EEL = 24394.2725 VDWAALS = 52513.9640 EELEC = -485599.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 353878.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318022.8159 EKtot = 77846.6607 EPtot = -395869.4765 BOND = 1357.6739 ANGLE = 3753.5567 DIHED = 5388.6750 1-4 NB = 1814.7938 1-4 EEL = 24394.9018 VDWAALS = 52160.9986 EELEC = -484740.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 353879.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318023.8822 EKtot = 78172.2338 EPtot = -396196.1160 BOND = 1394.9482 ANGLE = 3685.1639 DIHED = 5368.2291 1-4 NB = 1807.0259 1-4 EEL = 24354.3692 VDWAALS = 52646.1591 EELEC = -485452.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 353880.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -318024.5479 EKtot = 78671.0240 EPtot = -396695.5718 BOND = 1367.3719 ANGLE = 3636.0473 DIHED = 5354.3431 1-4 NB = 1823.9276 1-4 EEL = 24473.8741 VDWAALS = 52806.8857 EELEC = -486158.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 353881.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318022.0274 EKtot = 78154.9578 EPtot = -396176.9853 BOND = 1354.6099 ANGLE = 3746.2450 DIHED = 5358.4827 1-4 NB = 1792.1291 1-4 EEL = 24389.6187 VDWAALS = 52781.0947 EELEC = -485599.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 353882.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318023.3139 EKtot = 78085.2534 EPtot = -396108.5673 BOND = 1415.5139 ANGLE = 3647.8577 DIHED = 5392.4202 1-4 NB = 1807.3340 1-4 EEL = 24369.9475 VDWAALS = 52642.2163 EELEC = -485383.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 353883.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318023.8497 EKtot = 78300.2815 EPtot = -396324.1312 BOND = 1419.7408 ANGLE = 3666.1785 DIHED = 5440.2835 1-4 NB = 1772.2392 1-4 EEL = 24308.5276 VDWAALS = 52753.6989 EELEC = -485684.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 353884.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318024.4819 EKtot = 77890.9033 EPtot = -395915.3852 BOND = 1408.2585 ANGLE = 3670.4978 DIHED = 5398.6205 1-4 NB = 1806.4310 1-4 EEL = 24440.2482 VDWAALS = 52530.2363 EELEC = -485169.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 353885.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318022.8654 EKtot = 78093.5821 EPtot = -396116.4476 BOND = 1385.5017 ANGLE = 3763.9516 DIHED = 5403.4564 1-4 NB = 1822.7756 1-4 EEL = 24339.7011 VDWAALS = 52375.7758 EELEC = -485207.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 353886.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318023.7909 EKtot = 78246.7246 EPtot = -396270.5155 BOND = 1372.6420 ANGLE = 3709.1905 DIHED = 5403.1794 1-4 NB = 1804.2782 1-4 EEL = 24321.9481 VDWAALS = 52528.1779 EELEC = -485409.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 353887.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318024.2208 EKtot = 78117.5997 EPtot = -396141.8206 BOND = 1395.9578 ANGLE = 3711.3526 DIHED = 5401.7394 1-4 NB = 1826.1431 1-4 EEL = 24414.6781 VDWAALS = 52656.8354 EELEC = -485548.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 353888.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318022.4408 EKtot = 77917.6083 EPtot = -395940.0492 BOND = 1380.6659 ANGLE = 3723.9746 DIHED = 5393.3722 1-4 NB = 1763.8375 1-4 EEL = 24355.2013 VDWAALS = 52443.8668 EELEC = -485000.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 353889.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318022.9634 EKtot = 78210.3171 EPtot = -396233.2806 BOND = 1360.1116 ANGLE = 3743.3995 DIHED = 5364.2808 1-4 NB = 1823.8980 1-4 EEL = 24438.7377 VDWAALS = 52539.3171 EELEC = -485503.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 353890.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318021.3151 EKtot = 77935.0982 EPtot = -395956.4133 BOND = 1401.6942 ANGLE = 3768.5146 DIHED = 5378.6576 1-4 NB = 1780.8636 1-4 EEL = 24343.0954 VDWAALS = 52636.8348 EELEC = -485266.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 353891.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318023.8993 EKtot = 78160.4282 EPtot = -396184.3275 BOND = 1354.2186 ANGLE = 3812.8099 DIHED = 5395.2866 1-4 NB = 1786.6801 1-4 EEL = 24342.1700 VDWAALS = 52076.3854 EELEC = -484951.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 353892.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318023.6691 EKtot = 78210.5073 EPtot = -396234.1764 BOND = 1447.5816 ANGLE = 3745.1932 DIHED = 5369.4055 1-4 NB = 1805.0817 1-4 EEL = 24339.8846 VDWAALS = 52588.8979 EELEC = -485530.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 353893.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318023.9495 EKtot = 78408.8411 EPtot = -396432.7905 BOND = 1429.9439 ANGLE = 3666.7102 DIHED = 5383.1180 1-4 NB = 1793.1440 1-4 EEL = 24306.0446 VDWAALS = 52832.5950 EELEC = -485844.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 353894.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318023.5782 EKtot = 78283.7775 EPtot = -396307.3556 BOND = 1371.6387 ANGLE = 3776.6135 DIHED = 5329.1832 1-4 NB = 1771.4040 1-4 EEL = 24326.2548 VDWAALS = 52304.9744 EELEC = -485187.4242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 353895.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318025.4675 EKtot = 78279.4166 EPtot = -396304.8841 BOND = 1383.9850 ANGLE = 3730.9674 DIHED = 5391.2244 1-4 NB = 1809.1221 1-4 EEL = 24321.3327 VDWAALS = 52245.9854 EELEC = -485187.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 353896.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318024.2556 EKtot = 78076.1851 EPtot = -396100.4408 BOND = 1424.6635 ANGLE = 3786.8823 DIHED = 5346.9963 1-4 NB = 1811.1819 1-4 EEL = 24302.3996 VDWAALS = 52118.6989 EELEC = -484891.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 353897.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318022.9767 EKtot = 78321.3486 EPtot = -396344.3253 BOND = 1414.7062 ANGLE = 3788.8659 DIHED = 5379.8243 1-4 NB = 1797.1360 1-4 EEL = 24337.8920 VDWAALS = 52491.4985 EELEC = -485554.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 353898.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318024.0571 EKtot = 77986.7139 EPtot = -396010.7710 BOND = 1366.8795 ANGLE = 3730.6510 DIHED = 5339.6329 1-4 NB = 1824.2897 1-4 EEL = 24420.0778 VDWAALS = 52614.0929 EELEC = -485306.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 353899.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318025.1737 EKtot = 78430.7460 EPtot = -396455.9198 BOND = 1374.7719 ANGLE = 3658.0578 DIHED = 5351.5730 1-4 NB = 1789.3258 1-4 EEL = 24346.3946 VDWAALS = 52469.6863 EELEC = -485445.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 353900.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318024.5941 EKtot = 78101.7028 EPtot = -396126.2968 BOND = 1425.7739 ANGLE = 3695.1892 DIHED = 5357.6779 1-4 NB = 1790.6490 1-4 EEL = 24335.9323 VDWAALS = 52479.5022 EELEC = -485211.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 353901.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318023.8489 EKtot = 78189.9805 EPtot = -396213.8294 BOND = 1419.6095 ANGLE = 3833.3468 DIHED = 5403.8162 1-4 NB = 1796.5770 1-4 EEL = 24315.2766 VDWAALS = 51974.0491 EELEC = -484956.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 353902.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318023.0072 EKtot = 78113.8232 EPtot = -396136.8304 BOND = 1415.5237 ANGLE = 3764.1835 DIHED = 5389.2885 1-4 NB = 1794.2274 1-4 EEL = 24317.6357 VDWAALS = 52258.1392 EELEC = -485075.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 353903.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318024.6522 EKtot = 78393.5219 EPtot = -396418.1741 BOND = 1422.7132 ANGLE = 3722.5706 DIHED = 5356.1182 1-4 NB = 1819.5489 1-4 EEL = 24333.9194 VDWAALS = 52189.0212 EELEC = -485262.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 353904.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318024.8400 EKtot = 78171.7053 EPtot = -396196.5454 BOND = 1436.8642 ANGLE = 3666.6790 DIHED = 5353.1450 1-4 NB = 1803.7181 1-4 EEL = 24303.1485 VDWAALS = 52868.8387 EELEC = -485628.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 353905.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318026.5959 EKtot = 78393.6135 EPtot = -396420.2094 BOND = 1469.6939 ANGLE = 3696.5381 DIHED = 5390.2551 1-4 NB = 1797.3191 1-4 EEL = 24268.3859 VDWAALS = 51735.6625 EELEC = -484778.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 353906.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318024.7661 EKtot = 78582.9958 EPtot = -396607.7619 BOND = 1417.8682 ANGLE = 3729.7002 DIHED = 5387.9531 1-4 NB = 1793.5163 1-4 EEL = 24314.6009 VDWAALS = 52001.8198 EELEC = -485253.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 353907.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318024.7988 EKtot = 78340.4974 EPtot = -396365.2962 BOND = 1421.6404 ANGLE = 3726.4044 DIHED = 5371.7592 1-4 NB = 1810.0262 1-4 EEL = 24347.8936 VDWAALS = 52035.1956 EELEC = -485078.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 353908.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318023.9710 EKtot = 78186.2120 EPtot = -396210.1830 BOND = 1391.4008 ANGLE = 3713.1495 DIHED = 5382.1087 1-4 NB = 1804.4913 1-4 EEL = 24355.9535 VDWAALS = 52878.2009 EELEC = -485735.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 353909.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318023.9959 EKtot = 78056.9596 EPtot = -396080.9555 BOND = 1358.2730 ANGLE = 3691.7464 DIHED = 5386.7580 1-4 NB = 1801.9749 1-4 EEL = 24326.0170 VDWAALS = 52293.6912 EELEC = -484939.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 353910.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318023.7865 EKtot = 78368.5078 EPtot = -396392.2942 BOND = 1396.2154 ANGLE = 3704.4724 DIHED = 5381.4475 1-4 NB = 1783.1284 1-4 EEL = 24332.4465 VDWAALS = 52333.7341 EELEC = -485323.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 353911.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318023.2612 EKtot = 78021.9391 EPtot = -396045.2003 BOND = 1392.3763 ANGLE = 3654.3632 DIHED = 5389.4369 1-4 NB = 1790.9380 1-4 EEL = 24327.2493 VDWAALS = 52761.3777 EELEC = -485360.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 353912.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.8348 EKtot = 78225.2485 EPtot = -396249.0833 BOND = 1358.4812 ANGLE = 3726.2689 DIHED = 5410.3009 1-4 NB = 1800.4904 1-4 EEL = 24361.0693 VDWAALS = 53024.3194 EELEC = -485930.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 353913.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318023.8878 EKtot = 77885.5222 EPtot = -395909.4100 BOND = 1368.1942 ANGLE = 3694.9257 DIHED = 5397.9708 1-4 NB = 1779.5447 1-4 EEL = 24406.3049 VDWAALS = 52117.3945 EELEC = -484673.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 353914.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318022.0532 EKtot = 78067.2508 EPtot = -396089.3040 BOND = 1394.5013 ANGLE = 3735.5735 DIHED = 5377.2745 1-4 NB = 1787.6204 1-4 EEL = 24284.4760 VDWAALS = 52413.3360 EELEC = -485082.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 353915.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318022.8576 EKtot = 78024.1210 EPtot = -396046.9786 BOND = 1413.1054 ANGLE = 3646.0758 DIHED = 5347.1205 1-4 NB = 1815.2696 1-4 EEL = 24375.5973 VDWAALS = 52198.2843 EELEC = -484842.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 353916.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318022.2981 EKtot = 78373.9139 EPtot = -396396.2120 BOND = 1466.6634 ANGLE = 3741.2906 DIHED = 5389.4538 1-4 NB = 1785.4227 1-4 EEL = 24344.6886 VDWAALS = 52429.7563 EELEC = -485553.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 353917.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318022.9079 EKtot = 77936.0786 EPtot = -395958.9864 BOND = 1424.7532 ANGLE = 3766.1595 DIHED = 5378.1980 1-4 NB = 1786.9997 1-4 EEL = 24330.2250 VDWAALS = 52021.3506 EELEC = -484666.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 353918.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318023.1783 EKtot = 78365.0411 EPtot = -396388.2194 BOND = 1390.2592 ANGLE = 3716.9646 DIHED = 5401.4733 1-4 NB = 1820.2970 1-4 EEL = 24382.8139 VDWAALS = 52777.5404 EELEC = -485877.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 353919.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318023.7657 EKtot = 77977.6943 EPtot = -396001.4601 BOND = 1414.1355 ANGLE = 3760.7052 DIHED = 5433.3689 1-4 NB = 1807.8508 1-4 EEL = 24329.6176 VDWAALS = 52026.1260 EELEC = -484773.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 353920.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318021.8828 EKtot = 77941.8718 EPtot = -395963.7546 BOND = 1397.3856 ANGLE = 3790.4002 DIHED = 5355.9443 1-4 NB = 1784.1349 1-4 EEL = 24393.4949 VDWAALS = 52432.8899 EELEC = -485118.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 353921.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318022.8579 EKtot = 78262.7185 EPtot = -396285.5764 BOND = 1329.0886 ANGLE = 3751.6442 DIHED = 5354.1206 1-4 NB = 1781.3433 1-4 EEL = 24337.8107 VDWAALS = 52061.5744 EELEC = -484901.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 353922.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318023.7948 EKtot = 78029.5015 EPtot = -396053.2963 BOND = 1398.0332 ANGLE = 3746.4284 DIHED = 5391.0258 1-4 NB = 1787.7286 1-4 EEL = 24296.7031 VDWAALS = 52215.7943 EELEC = -484889.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 353923.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318024.2247 EKtot = 78450.2110 EPtot = -396474.4357 BOND = 1443.9629 ANGLE = 3666.8357 DIHED = 5381.4628 1-4 NB = 1812.3800 1-4 EEL = 24300.7923 VDWAALS = 52637.9203 EELEC = -485717.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 353924.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318022.6174 EKtot = 78023.7239 EPtot = -396046.3413 BOND = 1399.9786 ANGLE = 3708.0294 DIHED = 5410.8168 1-4 NB = 1774.4649 1-4 EEL = 24354.2357 VDWAALS = 52686.9638 EELEC = -485380.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 353925.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318023.0307 EKtot = 78165.0721 EPtot = -396188.1028 BOND = 1414.7814 ANGLE = 3785.5553 DIHED = 5394.8600 1-4 NB = 1757.1099 1-4 EEL = 24307.5764 VDWAALS = 52226.3693 EELEC = -485074.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 353926.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318024.0307 EKtot = 78087.5481 EPtot = -396111.5788 BOND = 1386.1039 ANGLE = 3780.8655 DIHED = 5402.0070 1-4 NB = 1776.0592 1-4 EEL = 24327.1421 VDWAALS = 52407.6384 EELEC = -485191.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 353927.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318023.2077 EKtot = 78125.4434 EPtot = -396148.6511 BOND = 1421.6736 ANGLE = 3764.0176 DIHED = 5380.2453 1-4 NB = 1752.7598 1-4 EEL = 24310.5744 VDWAALS = 51898.7636 EELEC = -484676.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 353928.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318023.6016 EKtot = 78144.1651 EPtot = -396167.7666 BOND = 1348.2190 ANGLE = 3755.7974 DIHED = 5349.5852 1-4 NB = 1818.6378 1-4 EEL = 24390.6051 VDWAALS = 52501.9217 EELEC = -485332.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 353929.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.0112 EKtot = 78225.4503 EPtot = -396248.4615 BOND = 1423.2204 ANGLE = 3713.8702 DIHED = 5341.0458 1-4 NB = 1767.1996 1-4 EEL = 24340.8525 VDWAALS = 52730.7416 EELEC = -485565.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 353930.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318023.4116 EKtot = 78164.4029 EPtot = -396187.8145 BOND = 1379.8486 ANGLE = 3750.6502 DIHED = 5372.4517 1-4 NB = 1779.4610 1-4 EEL = 24265.9031 VDWAALS = 52760.6057 EELEC = -485496.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 353931.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318025.1897 EKtot = 78191.2319 EPtot = -396216.4216 BOND = 1356.1575 ANGLE = 3671.1077 DIHED = 5405.4739 1-4 NB = 1802.3726 1-4 EEL = 24338.0035 VDWAALS = 52159.1464 EELEC = -484948.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 353932.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318024.1138 EKtot = 78082.0633 EPtot = -396106.1771 BOND = 1392.8522 ANGLE = 3766.7310 DIHED = 5364.5162 1-4 NB = 1828.2714 1-4 EEL = 24337.2578 VDWAALS = 52591.0712 EELEC = -485386.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 353933.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318022.8977 EKtot = 78093.7258 EPtot = -396116.6235 BOND = 1384.5746 ANGLE = 3710.7284 DIHED = 5377.7589 1-4 NB = 1769.1378 1-4 EEL = 24365.0317 VDWAALS = 52516.8004 EELEC = -485240.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 353934.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318024.8449 EKtot = 78071.3904 EPtot = -396096.2353 BOND = 1382.7545 ANGLE = 3702.5924 DIHED = 5368.5345 1-4 NB = 1821.5510 1-4 EEL = 24411.8132 VDWAALS = 52727.6550 EELEC = -485511.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 353935.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318022.4196 EKtot = 78227.1390 EPtot = -396249.5586 BOND = 1447.4763 ANGLE = 3731.4594 DIHED = 5405.4356 1-4 NB = 1792.1798 1-4 EEL = 24361.5668 VDWAALS = 51907.8187 EELEC = -484895.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 353936.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318022.7938 EKtot = 78395.6327 EPtot = -396418.4266 BOND = 1420.3402 ANGLE = 3737.4915 DIHED = 5360.5273 1-4 NB = 1780.4591 1-4 EEL = 24336.4092 VDWAALS = 52594.0026 EELEC = -485647.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 353937.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318023.9657 EKtot = 78372.6158 EPtot = -396396.5815 BOND = 1409.4570 ANGLE = 3634.8702 DIHED = 5377.4385 1-4 NB = 1813.7609 1-4 EEL = 24378.2353 VDWAALS = 51925.9175 EELEC = -484936.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 353938.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318023.3117 EKtot = 78334.8404 EPtot = -396358.1522 BOND = 1443.3104 ANGLE = 3672.7345 DIHED = 5406.3625 1-4 NB = 1774.5754 1-4 EEL = 24374.0812 VDWAALS = 52445.2558 EELEC = -485474.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 353939.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318022.5377 EKtot = 77972.7701 EPtot = -395995.3078 BOND = 1412.5031 ANGLE = 3688.7219 DIHED = 5420.8468 1-4 NB = 1803.3272 1-4 EEL = 24411.5558 VDWAALS = 52186.8530 EELEC = -484919.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 353940.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318025.0877 EKtot = 78409.4373 EPtot = -396434.5251 BOND = 1386.5102 ANGLE = 3639.9504 DIHED = 5380.5027 1-4 NB = 1819.7438 1-4 EEL = 24378.3339 VDWAALS = 52611.1447 EELEC = -485650.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 353941.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318022.8824 EKtot = 78182.0990 EPtot = -396204.9814 BOND = 1404.7568 ANGLE = 3714.1717 DIHED = 5408.6277 1-4 NB = 1803.3060 1-4 EEL = 24370.8735 VDWAALS = 52700.7106 EELEC = -485607.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 353942.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318024.0385 EKtot = 78346.2816 EPtot = -396370.3201 BOND = 1404.3831 ANGLE = 3717.3738 DIHED = 5384.1242 1-4 NB = 1788.5511 1-4 EEL = 24326.0622 VDWAALS = 53016.0504 EELEC = -486006.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 353943.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318023.2755 EKtot = 78178.5569 EPtot = -396201.8324 BOND = 1362.8660 ANGLE = 3679.7780 DIHED = 5410.7560 1-4 NB = 1769.4785 1-4 EEL = 24367.1377 VDWAALS = 52337.4797 EELEC = -485129.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 353944.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318021.8921 EKtot = 77891.3894 EPtot = -395913.2815 BOND = 1380.7107 ANGLE = 3700.6238 DIHED = 5359.7864 1-4 NB = 1822.2615 1-4 EEL = 24404.9666 VDWAALS = 52405.1609 EELEC = -484986.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 353945.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318024.2559 EKtot = 78448.6454 EPtot = -396472.9014 BOND = 1419.8696 ANGLE = 3547.3613 DIHED = 5335.9997 1-4 NB = 1793.8268 1-4 EEL = 24388.5613 VDWAALS = 52494.5253 EELEC = -485453.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 353946.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318022.8504 EKtot = 78401.6621 EPtot = -396424.5125 BOND = 1426.4721 ANGLE = 3709.8168 DIHED = 5400.1218 1-4 NB = 1777.9716 1-4 EEL = 24368.2184 VDWAALS = 52958.0253 EELEC = -486065.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 353947.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318023.7130 EKtot = 78343.4949 EPtot = -396367.2079 BOND = 1396.8469 ANGLE = 3651.5428 DIHED = 5395.3463 1-4 NB = 1788.8064 1-4 EEL = 24397.8372 VDWAALS = 52175.9648 EELEC = -485173.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 353948.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318024.3958 EKtot = 78499.1646 EPtot = -396523.5604 BOND = 1392.6573 ANGLE = 3669.1337 DIHED = 5370.4230 1-4 NB = 1815.8612 1-4 EEL = 24366.7133 VDWAALS = 52968.6166 EELEC = -486106.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 353949.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318021.8458 EKtot = 77731.6038 EPtot = -395753.4496 BOND = 1404.8075 ANGLE = 3731.9638 DIHED = 5386.0451 1-4 NB = 1810.4023 1-4 EEL = 24393.3938 VDWAALS = 52260.1806 EELEC = -484740.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 353950.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318024.9495 EKtot = 77955.9906 EPtot = -395980.9401 BOND = 1373.4399 ANGLE = 3623.0624 DIHED = 5374.8928 1-4 NB = 1798.9813 1-4 EEL = 24466.9202 VDWAALS = 52303.3507 EELEC = -484921.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6958E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 353951.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318023.3124 EKtot = 77944.4527 EPtot = -395967.7651 BOND = 1357.0276 ANGLE = 3704.1751 DIHED = 5400.2359 1-4 NB = 1809.5395 1-4 EEL = 24306.7415 VDWAALS = 52308.0557 EELEC = -484853.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 353952.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318023.5105 EKtot = 78149.7492 EPtot = -396173.2597 BOND = 1403.7359 ANGLE = 3702.8003 DIHED = 5349.0482 1-4 NB = 1781.9928 1-4 EEL = 24436.2143 VDWAALS = 52263.6248 EELEC = -485110.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 353953.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318022.4748 EKtot = 78047.9926 EPtot = -396070.4674 BOND = 1424.0454 ANGLE = 3713.4917 DIHED = 5373.6806 1-4 NB = 1811.4891 1-4 EEL = 24364.2405 VDWAALS = 52317.0460 EELEC = -485074.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 353954.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318024.6119 EKtot = 78281.7284 EPtot = -396306.3403 BOND = 1363.8551 ANGLE = 3675.2350 DIHED = 5379.0787 1-4 NB = 1799.5481 1-4 EEL = 24425.5400 VDWAALS = 52433.8285 EELEC = -485383.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 353955.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318024.0647 EKtot = 78104.1033 EPtot = -396128.1680 BOND = 1384.4713 ANGLE = 3677.2341 DIHED = 5413.2576 1-4 NB = 1779.9711 1-4 EEL = 24376.6670 VDWAALS = 52696.8634 EELEC = -485456.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 353956.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318023.9393 EKtot = 78040.8218 EPtot = -396064.7611 BOND = 1398.5157 ANGLE = 3693.2252 DIHED = 5414.3429 1-4 NB = 1765.1922 1-4 EEL = 24375.6007 VDWAALS = 52073.3896 EELEC = -484785.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 353957.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318024.5218 EKtot = 78253.4165 EPtot = -396277.9383 BOND = 1347.5643 ANGLE = 3668.0921 DIHED = 5414.1117 1-4 NB = 1803.2736 1-4 EEL = 24344.9533 VDWAALS = 52577.1694 EELEC = -485433.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 353958.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318025.4646 EKtot = 78089.3199 EPtot = -396114.7845 BOND = 1324.6321 ANGLE = 3714.0334 DIHED = 5371.6117 1-4 NB = 1799.1223 1-4 EEL = 24370.4775 VDWAALS = 52134.3677 EELEC = -484829.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 353959.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318022.2367 EKtot = 77884.6506 EPtot = -395906.8872 BOND = 1363.2351 ANGLE = 3668.5773 DIHED = 5375.1764 1-4 NB = 1801.6322 1-4 EEL = 24299.3145 VDWAALS = 52172.0695 EELEC = -484586.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 353960.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318025.2036 EKtot = 78123.6219 EPtot = -396148.8254 BOND = 1413.5705 ANGLE = 3642.1467 DIHED = 5345.0626 1-4 NB = 1804.1978 1-4 EEL = 24295.4428 VDWAALS = 52518.1144 EELEC = -485167.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 353961.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318023.9496 EKtot = 78126.4592 EPtot = -396150.4088 BOND = 1398.6584 ANGLE = 3706.3048 DIHED = 5381.7122 1-4 NB = 1788.7866 1-4 EEL = 24369.0438 VDWAALS = 52249.0564 EELEC = -485043.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 353962.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318024.1540 EKtot = 78086.9124 EPtot = -396111.0665 BOND = 1356.9501 ANGLE = 3814.0855 DIHED = 5347.0756 1-4 NB = 1806.8395 1-4 EEL = 24373.7260 VDWAALS = 51989.4562 EELEC = -484799.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 353963.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318024.4211 EKtot = 78461.6463 EPtot = -396486.0674 BOND = 1435.6947 ANGLE = 3717.6605 DIHED = 5387.9817 1-4 NB = 1794.2301 1-4 EEL = 24405.3379 VDWAALS = 52578.2434 EELEC = -485805.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 353964.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318024.2738 EKtot = 78073.6213 EPtot = -396097.8951 BOND = 1378.4690 ANGLE = 3698.3190 DIHED = 5366.6290 1-4 NB = 1787.4648 1-4 EEL = 24347.5291 VDWAALS = 52379.8493 EELEC = -485056.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 353965.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.0214 EKtot = 78227.6182 EPtot = -396250.6396 BOND = 1411.2692 ANGLE = 3775.6132 DIHED = 5370.2680 1-4 NB = 1777.0675 1-4 EEL = 24390.6148 VDWAALS = 52774.4788 EELEC = -485749.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 353966.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318024.5321 EKtot = 78060.1356 EPtot = -396084.6678 BOND = 1429.7368 ANGLE = 3694.1737 DIHED = 5375.8785 1-4 NB = 1827.3845 1-4 EEL = 24378.4735 VDWAALS = 52252.9594 EELEC = -485043.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 353967.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318024.0176 EKtot = 78466.5788 EPtot = -396490.5964 BOND = 1457.1905 ANGLE = 3735.5811 DIHED = 5373.9495 1-4 NB = 1791.2103 1-4 EEL = 24314.5324 VDWAALS = 52656.1493 EELEC = -485819.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 353968.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318024.9208 EKtot = 78383.1690 EPtot = -396408.0898 BOND = 1412.6240 ANGLE = 3700.0355 DIHED = 5331.8690 1-4 NB = 1796.9134 1-4 EEL = 24370.1054 VDWAALS = 51946.0862 EELEC = -484965.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 353969.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318024.6867 EKtot = 78051.5245 EPtot = -396076.2112 BOND = 1398.1011 ANGLE = 3753.7630 DIHED = 5370.3850 1-4 NB = 1807.2285 1-4 EEL = 24309.5343 VDWAALS = 52545.0330 EELEC = -485260.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 353970.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318023.9153 EKtot = 77963.2443 EPtot = -395987.1596 BOND = 1436.1038 ANGLE = 3744.8941 DIHED = 5407.7837 1-4 NB = 1792.2482 1-4 EEL = 24373.0103 VDWAALS = 52272.3941 EELEC = -485013.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 353971.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318025.4472 EKtot = 78015.8608 EPtot = -396041.3080 BOND = 1360.5913 ANGLE = 3669.0622 DIHED = 5432.8025 1-4 NB = 1808.8539 1-4 EEL = 24326.0767 VDWAALS = 52622.2328 EELEC = -485260.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 353972.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318024.8908 EKtot = 77867.2614 EPtot = -395892.1522 BOND = 1375.7452 ANGLE = 3765.0200 DIHED = 5415.7263 1-4 NB = 1815.0410 1-4 EEL = 24364.6881 VDWAALS = 52686.9897 EELEC = -485315.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 353973.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318023.8624 EKtot = 78216.2884 EPtot = -396240.1508 BOND = 1409.3782 ANGLE = 3754.3202 DIHED = 5384.2248 1-4 NB = 1795.6619 1-4 EEL = 24351.0197 VDWAALS = 52816.2347 EELEC = -485750.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 353974.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318026.2521 EKtot = 78384.6753 EPtot = -396410.9275 BOND = 1409.3109 ANGLE = 3754.8922 DIHED = 5409.1761 1-4 NB = 1792.0621 1-4 EEL = 24339.0410 VDWAALS = 52544.1805 EELEC = -485659.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 353975.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318023.4408 EKtot = 78005.2121 EPtot = -396028.6529 BOND = 1401.4518 ANGLE = 3770.4461 DIHED = 5391.9176 1-4 NB = 1785.6970 1-4 EEL = 24364.8148 VDWAALS = 51595.4573 EELEC = -484338.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 353976.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318022.9978 EKtot = 77838.3950 EPtot = -395861.3929 BOND = 1395.5661 ANGLE = 3748.1385 DIHED = 5338.7428 1-4 NB = 1820.1179 1-4 EEL = 24353.7266 VDWAALS = 52290.3851 EELEC = -484808.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 353977.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318024.1912 EKtot = 78222.5537 EPtot = -396246.7449 BOND = 1376.7242 ANGLE = 3791.7927 DIHED = 5376.8570 1-4 NB = 1791.9512 1-4 EEL = 24387.2089 VDWAALS = 52435.6090 EELEC = -485406.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 353978.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318023.7597 EKtot = 78013.5402 EPtot = -396037.2999 BOND = 1440.3511 ANGLE = 3694.5383 DIHED = 5429.8783 1-4 NB = 1790.8151 1-4 EEL = 24340.5647 VDWAALS = 52639.1179 EELEC = -485372.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 353979.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318025.5060 EKtot = 78118.1606 EPtot = -396143.6666 BOND = 1359.1063 ANGLE = 3777.7057 DIHED = 5383.7177 1-4 NB = 1805.7173 1-4 EEL = 24423.6404 VDWAALS = 52477.2782 EELEC = -485370.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 353980.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318023.1561 EKtot = 78204.5862 EPtot = -396227.7423 BOND = 1395.4292 ANGLE = 3675.6433 DIHED = 5347.1384 1-4 NB = 1790.3699 1-4 EEL = 24420.4427 VDWAALS = 52245.7788 EELEC = -485102.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 353981.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318023.9901 EKtot = 78180.9228 EPtot = -396204.9130 BOND = 1365.8953 ANGLE = 3786.3183 DIHED = 5407.6719 1-4 NB = 1766.1515 1-4 EEL = 24302.7270 VDWAALS = 52552.9741 EELEC = -485386.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 353982.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318024.3974 EKtot = 78505.6993 EPtot = -396530.0967 BOND = 1458.7737 ANGLE = 3686.6813 DIHED = 5440.6354 1-4 NB = 1777.9082 1-4 EEL = 24338.8852 VDWAALS = 52420.8536 EELEC = -485653.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 353983.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318024.2369 EKtot = 78219.8572 EPtot = -396244.0941 BOND = 1402.6941 ANGLE = 3622.2910 DIHED = 5366.2832 1-4 NB = 1800.0531 1-4 EEL = 24428.8084 VDWAALS = 52626.7597 EELEC = -485490.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 353984.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318024.1577 EKtot = 78102.1698 EPtot = -396126.3275 BOND = 1419.8266 ANGLE = 3736.9072 DIHED = 5355.0673 1-4 NB = 1793.0728 1-4 EEL = 24363.6423 VDWAALS = 51595.7281 EELEC = -484390.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 353985.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318023.6246 EKtot = 78015.1921 EPtot = -396038.8167 BOND = 1442.5156 ANGLE = 3650.0560 DIHED = 5422.2697 1-4 NB = 1805.1830 1-4 EEL = 24396.0148 VDWAALS = 52189.2563 EELEC = -484944.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 353986.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318022.7760 EKtot = 78325.2501 EPtot = -396348.0261 BOND = 1445.4123 ANGLE = 3709.2710 DIHED = 5376.9858 1-4 NB = 1799.7371 1-4 EEL = 24266.4066 VDWAALS = 52299.1926 EELEC = -485245.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 353987.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318023.2701 EKtot = 78150.1736 EPtot = -396173.4437 BOND = 1391.4937 ANGLE = 3665.6195 DIHED = 5356.0376 1-4 NB = 1797.8357 1-4 EEL = 24399.4793 VDWAALS = 52513.9373 EELEC = -485297.8468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 353988.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318023.4776 EKtot = 78207.4833 EPtot = -396230.9609 BOND = 1359.0749 ANGLE = 3756.9096 DIHED = 5413.8112 1-4 NB = 1777.3535 1-4 EEL = 24297.6712 VDWAALS = 52663.5970 EELEC = -485499.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 353989.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318023.7237 EKtot = 78044.2225 EPtot = -396067.9462 BOND = 1403.4867 ANGLE = 3760.7760 DIHED = 5376.4727 1-4 NB = 1808.7034 1-4 EEL = 24350.2807 VDWAALS = 52615.2764 EELEC = -485382.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 353990.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318021.3260 EKtot = 78163.6748 EPtot = -396185.0008 BOND = 1435.1062 ANGLE = 3702.0319 DIHED = 5396.6849 1-4 NB = 1768.0641 1-4 EEL = 24364.3381 VDWAALS = 52307.0957 EELEC = -485158.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 353991.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318023.3528 EKtot = 78231.0727 EPtot = -396254.4255 BOND = 1381.7130 ANGLE = 3779.2287 DIHED = 5416.5766 1-4 NB = 1827.1869 1-4 EEL = 24377.6900 VDWAALS = 52831.5099 EELEC = -485868.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 353992.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318023.9124 EKtot = 78185.3270 EPtot = -396209.2394 BOND = 1377.6189 ANGLE = 3723.0361 DIHED = 5389.2738 1-4 NB = 1797.8611 1-4 EEL = 24341.4636 VDWAALS = 52335.4592 EELEC = -485173.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 353993.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318023.6252 EKtot = 78076.0770 EPtot = -396099.7022 BOND = 1413.1929 ANGLE = 3620.1195 DIHED = 5419.2016 1-4 NB = 1788.5754 1-4 EEL = 24309.4659 VDWAALS = 52187.0750 EELEC = -484837.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 353994.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318024.2269 EKtot = 77978.1836 EPtot = -396002.4106 BOND = 1346.6212 ANGLE = 3644.5277 DIHED = 5384.7834 1-4 NB = 1786.8823 1-4 EEL = 24398.3281 VDWAALS = 52787.6372 EELEC = -485351.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 353995.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318024.0115 EKtot = 77983.7387 EPtot = -396007.7502 BOND = 1417.3396 ANGLE = 3739.1512 DIHED = 5388.8364 1-4 NB = 1780.5491 1-4 EEL = 24380.2875 VDWAALS = 52588.6886 EELEC = -485302.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 353996.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318024.8737 EKtot = 78322.1217 EPtot = -396346.9954 BOND = 1359.7002 ANGLE = 3719.0552 DIHED = 5391.9706 1-4 NB = 1787.0961 1-4 EEL = 24359.5043 VDWAALS = 52034.6160 EELEC = -484998.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 353997.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318024.7414 EKtot = 78145.7881 EPtot = -396170.5296 BOND = 1384.4989 ANGLE = 3662.4861 DIHED = 5398.0709 1-4 NB = 1812.9686 1-4 EEL = 24431.7340 VDWAALS = 52096.4654 EELEC = -484956.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 353998.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318024.5117 EKtot = 78114.1210 EPtot = -396138.6327 BOND = 1402.1916 ANGLE = 3647.0888 DIHED = 5417.8176 1-4 NB = 1810.8143 1-4 EEL = 24418.5821 VDWAALS = 52522.5399 EELEC = -485357.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 353999.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318022.6663 EKtot = 78294.9275 EPtot = -396317.5938 BOND = 1363.1853 ANGLE = 3801.1423 DIHED = 5397.1615 1-4 NB = 1795.3112 1-4 EEL = 24405.5250 VDWAALS = 52632.0292 EELEC = -485711.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 354000.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318024.6806 EKtot = 78379.2726 EPtot = -396403.9533 BOND = 1369.9599 ANGLE = 3653.9394 DIHED = 5399.0615 1-4 NB = 1803.0100 1-4 EEL = 24364.0596 VDWAALS = 52516.5160 EELEC = -485510.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 354001.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318024.2162 EKtot = 78141.4975 EPtot = -396165.7137 BOND = 1388.0912 ANGLE = 3699.8899 DIHED = 5373.1330 1-4 NB = 1811.9666 1-4 EEL = 24315.6420 VDWAALS = 52361.6637 EELEC = -485116.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 354002.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318024.4218 EKtot = 78225.1899 EPtot = -396249.6117 BOND = 1349.8503 ANGLE = 3644.7749 DIHED = 5357.7111 1-4 NB = 1807.7306 1-4 EEL = 24294.6679 VDWAALS = 52401.6668 EELEC = -485106.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 354003.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318023.6411 EKtot = 78235.6353 EPtot = -396259.2764 BOND = 1364.7204 ANGLE = 3678.7733 DIHED = 5347.0769 1-4 NB = 1798.4597 1-4 EEL = 24280.4316 VDWAALS = 52052.0101 EELEC = -484780.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 354004.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318024.1400 EKtot = 78245.7772 EPtot = -396269.9172 BOND = 1385.2920 ANGLE = 3681.0801 DIHED = 5368.8520 1-4 NB = 1812.7320 1-4 EEL = 24322.9286 VDWAALS = 52382.4638 EELEC = -485223.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 354005.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318023.6162 EKtot = 78244.2324 EPtot = -396267.8487 BOND = 1386.5477 ANGLE = 3677.4181 DIHED = 5425.8891 1-4 NB = 1801.2728 1-4 EEL = 24327.1696 VDWAALS = 52038.0694 EELEC = -484924.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 354006.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318021.9650 EKtot = 77955.9348 EPtot = -395977.8998 BOND = 1366.8555 ANGLE = 3717.3944 DIHED = 5351.1574 1-4 NB = 1810.7963 1-4 EEL = 24308.8083 VDWAALS = 53189.9298 EELEC = -485722.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 354007.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318022.2480 EKtot = 78268.1085 EPtot = -396290.3564 BOND = 1418.5905 ANGLE = 3673.9601 DIHED = 5377.6615 1-4 NB = 1759.7652 1-4 EEL = 24306.0269 VDWAALS = 52860.4482 EELEC = -485686.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 354008.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318022.6287 EKtot = 77956.6387 EPtot = -395979.2674 BOND = 1397.6007 ANGLE = 3617.7850 DIHED = 5420.2013 1-4 NB = 1772.2007 1-4 EEL = 24377.8026 VDWAALS = 52295.5477 EELEC = -484860.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3265E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 354009.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318023.6605 EKtot = 78039.5484 EPtot = -396063.2089 BOND = 1344.8278 ANGLE = 3670.6634 DIHED = 5402.1316 1-4 NB = 1799.5367 1-4 EEL = 24346.1414 VDWAALS = 52084.6595 EELEC = -484711.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 354010.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318024.1581 EKtot = 78303.4765 EPtot = -396327.6346 BOND = 1440.5302 ANGLE = 3680.3923 DIHED = 5396.7852 1-4 NB = 1786.5064 1-4 EEL = 24411.4008 VDWAALS = 52488.8290 EELEC = -485532.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 354011.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318023.1882 EKtot = 78073.4833 EPtot = -396096.6716 BOND = 1381.6002 ANGLE = 3661.0156 DIHED = 5375.0427 1-4 NB = 1761.9924 1-4 EEL = 24259.5103 VDWAALS = 52315.9324 EELEC = -484851.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 354012.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318023.7810 EKtot = 77918.6078 EPtot = -395942.3887 BOND = 1365.6092 ANGLE = 3703.8807 DIHED = 5360.8596 1-4 NB = 1808.1943 1-4 EEL = 24368.9272 VDWAALS = 52676.4984 EELEC = -485226.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 354013.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318023.3473 EKtot = 78376.9232 EPtot = -396400.2705 BOND = 1384.6860 ANGLE = 3756.1013 DIHED = 5370.1594 1-4 NB = 1836.1209 1-4 EEL = 24389.9427 VDWAALS = 52385.6166 EELEC = -485522.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 354014.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318023.9228 EKtot = 77926.3531 EPtot = -395950.2759 BOND = 1411.2172 ANGLE = 3739.2047 DIHED = 5394.3310 1-4 NB = 1802.8125 1-4 EEL = 24332.8218 VDWAALS = 52714.8002 EELEC = -485345.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 354015.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318023.4147 EKtot = 78042.5490 EPtot = -396065.9637 BOND = 1400.3995 ANGLE = 3739.8692 DIHED = 5387.6941 1-4 NB = 1811.1105 1-4 EEL = 24392.1757 VDWAALS = 52055.3855 EELEC = -484852.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 354016.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318023.4887 EKtot = 78172.8454 EPtot = -396196.3341 BOND = 1389.6635 ANGLE = 3657.7528 DIHED = 5426.5832 1-4 NB = 1810.8576 1-4 EEL = 24408.3006 VDWAALS = 52378.7499 EELEC = -485268.2417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 354017.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318021.8003 EKtot = 78270.7583 EPtot = -396292.5586 BOND = 1421.7481 ANGLE = 3668.5711 DIHED = 5406.0276 1-4 NB = 1782.3150 1-4 EEL = 24277.6393 VDWAALS = 52284.2666 EELEC = -485133.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 354018.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318022.4587 EKtot = 78246.9158 EPtot = -396269.3745 BOND = 1383.0985 ANGLE = 3654.4005 DIHED = 5354.4620 1-4 NB = 1813.3698 1-4 EEL = 24369.6040 VDWAALS = 52537.4560 EELEC = -485381.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 354019.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318023.0852 EKtot = 78327.8430 EPtot = -396350.9282 BOND = 1424.2771 ANGLE = 3732.0980 DIHED = 5371.8430 1-4 NB = 1831.4594 1-4 EEL = 24396.6536 VDWAALS = 52277.7562 EELEC = -485385.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 354020.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318021.9401 EKtot = 78325.6906 EPtot = -396347.6307 BOND = 1394.5694 ANGLE = 3713.6601 DIHED = 5393.1304 1-4 NB = 1802.8920 1-4 EEL = 24414.8776 VDWAALS = 52798.9129 EELEC = -485865.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 354021.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318022.3567 EKtot = 78109.0706 EPtot = -396131.4273 BOND = 1413.0199 ANGLE = 3716.2244 DIHED = 5386.4948 1-4 NB = 1804.2499 1-4 EEL = 24333.2685 VDWAALS = 52819.0862 EELEC = -485603.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 354022.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318022.7426 EKtot = 77884.7151 EPtot = -395907.4577 BOND = 1395.1660 ANGLE = 3732.2352 DIHED = 5372.5288 1-4 NB = 1794.3125 1-4 EEL = 24422.6409 VDWAALS = 52029.3351 EELEC = -484653.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 354023.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318023.2032 EKtot = 78289.6032 EPtot = -396312.8063 BOND = 1417.8855 ANGLE = 3693.5358 DIHED = 5412.2176 1-4 NB = 1782.4269 1-4 EEL = 24344.6976 VDWAALS = 52914.8739 EELEC = -485878.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 354024.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318021.7556 EKtot = 77837.4864 EPtot = -395859.2419 BOND = 1381.6253 ANGLE = 3790.3294 DIHED = 5388.8446 1-4 NB = 1781.4078 1-4 EEL = 24318.3821 VDWAALS = 52110.1448 EELEC = -484629.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 354025.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318024.0059 EKtot = 78199.8027 EPtot = -396223.8086 BOND = 1342.6123 ANGLE = 3678.5730 DIHED = 5404.8303 1-4 NB = 1807.5992 1-4 EEL = 24355.3384 VDWAALS = 52755.1793 EELEC = -485567.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 354026.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318023.7458 EKtot = 78092.8790 EPtot = -396116.6249 BOND = 1358.3012 ANGLE = 3719.4644 DIHED = 5398.0544 1-4 NB = 1804.6447 1-4 EEL = 24432.1855 VDWAALS = 52595.9862 EELEC = -485425.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 354027.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318023.0303 EKtot = 78149.6148 EPtot = -396172.6450 BOND = 1385.6254 ANGLE = 3732.8837 DIHED = 5379.4739 1-4 NB = 1776.3108 1-4 EEL = 24369.8167 VDWAALS = 52254.1610 EELEC = -485070.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 354028.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318023.0004 EKtot = 78015.2919 EPtot = -396038.2923 BOND = 1407.2726 ANGLE = 3715.7006 DIHED = 5375.8288 1-4 NB = 1812.9541 1-4 EEL = 24349.9651 VDWAALS = 52149.4938 EELEC = -484849.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 354029.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318022.7525 EKtot = 78168.7772 EPtot = -396191.5297 BOND = 1383.8971 ANGLE = 3699.1019 DIHED = 5400.8054 1-4 NB = 1796.3416 1-4 EEL = 24366.5711 VDWAALS = 52778.2928 EELEC = -485616.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 354030.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318021.4801 EKtot = 78221.6962 EPtot = -396243.1763 BOND = 1401.7029 ANGLE = 3757.2807 DIHED = 5368.2780 1-4 NB = 1791.8299 1-4 EEL = 24273.5425 VDWAALS = 52447.5466 EELEC = -485283.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 354031.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318022.3880 EKtot = 77983.0623 EPtot = -396005.4503 BOND = 1416.1065 ANGLE = 3671.5594 DIHED = 5336.3873 1-4 NB = 1812.1150 1-4 EEL = 24342.5880 VDWAALS = 52306.4168 EELEC = -484890.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 354032.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318023.3482 EKtot = 78210.7024 EPtot = -396234.0506 BOND = 1393.5420 ANGLE = 3697.4994 DIHED = 5373.5591 1-4 NB = 1788.3779 1-4 EEL = 24436.3490 VDWAALS = 52699.9034 EELEC = -485623.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 354033.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318022.6773 EKtot = 78199.3148 EPtot = -396221.9920 BOND = 1369.2599 ANGLE = 3690.6086 DIHED = 5382.7533 1-4 NB = 1830.7954 1-4 EEL = 24410.2337 VDWAALS = 52086.7497 EELEC = -484992.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 354034.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318022.9464 EKtot = 77934.8940 EPtot = -395957.8404 BOND = 1404.3309 ANGLE = 3646.6105 DIHED = 5404.5568 1-4 NB = 1838.6582 1-4 EEL = 24407.4819 VDWAALS = 52225.1002 EELEC = -484884.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 354035.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318022.1626 EKtot = 77993.3226 EPtot = -396015.4852 BOND = 1382.1193 ANGLE = 3713.9923 DIHED = 5397.2006 1-4 NB = 1777.2323 1-4 EEL = 24345.9035 VDWAALS = 52387.3032 EELEC = -485019.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 354036.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318023.7219 EKtot = 78425.2904 EPtot = -396449.0123 BOND = 1396.8383 ANGLE = 3641.5854 DIHED = 5367.8308 1-4 NB = 1801.7160 1-4 EEL = 24394.5860 VDWAALS = 52527.8506 EELEC = -485579.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 354037.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318022.7049 EKtot = 78156.1827 EPtot = -396178.8876 BOND = 1411.8286 ANGLE = 3744.1344 DIHED = 5400.4907 1-4 NB = 1767.3294 1-4 EEL = 24391.9263 VDWAALS = 52396.7434 EELEC = -485291.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 354038.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318024.4392 EKtot = 78121.0811 EPtot = -396145.5203 BOND = 1365.3687 ANGLE = 3667.7929 DIHED = 5403.0850 1-4 NB = 1771.4393 1-4 EEL = 24391.5884 VDWAALS = 51797.4268 EELEC = -484542.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 354039.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318023.9457 EKtot = 78328.3624 EPtot = -396352.3081 BOND = 1402.1895 ANGLE = 3641.8289 DIHED = 5365.8321 1-4 NB = 1817.1461 1-4 EEL = 24404.2453 VDWAALS = 52870.5399 EELEC = -485854.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 354040.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318021.6199 EKtot = 78226.9536 EPtot = -396248.5736 BOND = 1376.0350 ANGLE = 3697.8460 DIHED = 5390.6037 1-4 NB = 1800.2145 1-4 EEL = 24359.8696 VDWAALS = 52790.2730 EELEC = -485663.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 354041.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318022.7395 EKtot = 78226.5097 EPtot = -396249.2491 BOND = 1409.5601 ANGLE = 3685.6746 DIHED = 5378.1629 1-4 NB = 1811.8496 1-4 EEL = 24332.8234 VDWAALS = 52363.8540 EELEC = -485231.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 354042.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318022.7423 EKtot = 78194.7777 EPtot = -396217.5199 BOND = 1425.0570 ANGLE = 3727.4337 DIHED = 5347.3949 1-4 NB = 1808.3062 1-4 EEL = 24398.4068 VDWAALS = 52482.1011 EELEC = -485406.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 354043.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318021.0668 EKtot = 78055.4951 EPtot = -396076.5619 BOND = 1364.8042 ANGLE = 3715.1806 DIHED = 5362.1212 1-4 NB = 1806.4088 1-4 EEL = 24331.4029 VDWAALS = 52267.8286 EELEC = -484924.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 354044.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318021.8789 EKtot = 78298.9561 EPtot = -396320.8350 BOND = 1416.1507 ANGLE = 3718.6052 DIHED = 5412.4018 1-4 NB = 1783.2806 1-4 EEL = 24353.1513 VDWAALS = 52757.9204 EELEC = -485762.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 354045.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318021.4515 EKtot = 78171.1130 EPtot = -396192.5646 BOND = 1389.4936 ANGLE = 3717.8122 DIHED = 5366.5891 1-4 NB = 1789.3157 1-4 EEL = 24407.3205 VDWAALS = 52967.8339 EELEC = -485830.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 354046.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318021.6819 EKtot = 78332.5755 EPtot = -396354.2573 BOND = 1372.9906 ANGLE = 3715.9877 DIHED = 5346.1962 1-4 NB = 1814.0905 1-4 EEL = 24407.9451 VDWAALS = 52541.8547 EELEC = -485553.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 354047.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318022.6191 EKtot = 78113.8502 EPtot = -396136.4693 BOND = 1360.6381 ANGLE = 3646.8238 DIHED = 5321.5260 1-4 NB = 1843.0281 1-4 EEL = 24415.8900 VDWAALS = 52635.8055 EELEC = -485360.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 354048.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318023.5575 EKtot = 78196.5421 EPtot = -396220.0996 BOND = 1423.5475 ANGLE = 3737.9842 DIHED = 5421.4999 1-4 NB = 1790.6712 1-4 EEL = 24291.6084 VDWAALS = 52165.5099 EELEC = -485050.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 354049.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318022.7356 EKtot = 78304.2041 EPtot = -396326.9398 BOND = 1432.0053 ANGLE = 3724.9429 DIHED = 5374.8980 1-4 NB = 1762.9435 1-4 EEL = 24318.6353 VDWAALS = 52665.0179 EELEC = -485605.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 354050.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318023.7051 EKtot = 78044.9275 EPtot = -396068.6326 BOND = 1362.2489 ANGLE = 3700.2534 DIHED = 5359.6419 1-4 NB = 1791.4797 1-4 EEL = 24364.6014 VDWAALS = 52444.6688 EELEC = -485091.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 354051.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318021.6156 EKtot = 77877.7232 EPtot = -395899.3388 BOND = 1405.6375 ANGLE = 3687.1245 DIHED = 5363.4767 1-4 NB = 1795.0289 1-4 EEL = 24381.7369 VDWAALS = 52501.0336 EELEC = -485033.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 354052.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318021.5905 EKtot = 78027.3440 EPtot = -396048.9345 BOND = 1386.5762 ANGLE = 3688.6720 DIHED = 5386.6273 1-4 NB = 1799.7177 1-4 EEL = 24405.2090 VDWAALS = 52753.2767 EELEC = -485469.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 354053.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318024.0117 EKtot = 78087.4420 EPtot = -396111.4537 BOND = 1386.8406 ANGLE = 3711.4106 DIHED = 5404.9496 1-4 NB = 1789.5430 1-4 EEL = 24306.4086 VDWAALS = 52382.7698 EELEC = -485093.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 354054.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318022.7476 EKtot = 78250.1179 EPtot = -396272.8655 BOND = 1396.2529 ANGLE = 3700.3889 DIHED = 5410.6900 1-4 NB = 1807.7125 1-4 EEL = 24376.0024 VDWAALS = 52722.2646 EELEC = -485686.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 354055.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318023.4976 EKtot = 78191.9731 EPtot = -396215.4707 BOND = 1345.3893 ANGLE = 3676.9281 DIHED = 5415.9599 1-4 NB = 1795.2582 1-4 EEL = 24416.4080 VDWAALS = 52298.6044 EELEC = -485164.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 354056.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318020.8690 EKtot = 77903.6714 EPtot = -395924.5403 BOND = 1364.0287 ANGLE = 3748.7714 DIHED = 5352.1954 1-4 NB = 1818.6791 1-4 EEL = 24381.8834 VDWAALS = 52268.6360 EELEC = -484858.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 354057.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318022.9806 EKtot = 78200.5814 EPtot = -396223.5620 BOND = 1428.4050 ANGLE = 3684.3220 DIHED = 5438.8569 1-4 NB = 1761.0493 1-4 EEL = 24346.1966 VDWAALS = 52280.4941 EELEC = -485162.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 354058.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318022.9897 EKtot = 78053.4517 EPtot = -396076.4414 BOND = 1335.5874 ANGLE = 3650.5443 DIHED = 5392.2554 1-4 NB = 1825.9491 1-4 EEL = 24416.9249 VDWAALS = 52100.6421 EELEC = -484798.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 354059.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318023.5529 EKtot = 77913.6387 EPtot = -395937.1915 BOND = 1366.0465 ANGLE = 3692.7723 DIHED = 5412.0792 1-4 NB = 1764.1754 1-4 EEL = 24326.1418 VDWAALS = 52566.1803 EELEC = -485064.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 354060.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318022.8239 EKtot = 77975.0272 EPtot = -395997.8511 BOND = 1354.8627 ANGLE = 3762.3361 DIHED = 5387.2781 1-4 NB = 1786.9748 1-4 EEL = 24338.8720 VDWAALS = 52351.0825 EELEC = -484979.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 354061.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318022.7047 EKtot = 78034.6968 EPtot = -396057.4016 BOND = 1383.0221 ANGLE = 3692.6987 DIHED = 5349.4891 1-4 NB = 1833.2492 1-4 EEL = 24400.1069 VDWAALS = 52388.5232 EELEC = -485104.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 354062.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318023.5278 EKtot = 78004.6631 EPtot = -396028.1910 BOND = 1395.7433 ANGLE = 3717.0827 DIHED = 5379.2844 1-4 NB = 1791.0577 1-4 EEL = 24321.3293 VDWAALS = 52787.9095 EELEC = -485420.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 354063.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318021.6297 EKtot = 78004.1363 EPtot = -396025.7660 BOND = 1391.6455 ANGLE = 3715.8982 DIHED = 5377.6040 1-4 NB = 1796.4913 1-4 EEL = 24358.7530 VDWAALS = 52350.9620 EELEC = -485017.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 354064.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318023.6479 EKtot = 78014.0271 EPtot = -396037.6750 BOND = 1380.7833 ANGLE = 3659.4019 DIHED = 5405.8377 1-4 NB = 1805.2981 1-4 EEL = 24364.0340 VDWAALS = 51887.8655 EELEC = -484540.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 354065.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318023.6742 EKtot = 78060.7870 EPtot = -396084.4612 BOND = 1374.2993 ANGLE = 3749.0883 DIHED = 5376.2595 1-4 NB = 1789.5195 1-4 EEL = 24381.6016 VDWAALS = 52217.5346 EELEC = -484972.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 354066.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318024.8319 EKtot = 77962.4098 EPtot = -395987.2417 BOND = 1423.1651 ANGLE = 3728.7742 DIHED = 5375.3025 1-4 NB = 1799.6501 1-4 EEL = 24411.6710 VDWAALS = 52520.7862 EELEC = -485246.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 354067.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318023.4250 EKtot = 78198.7921 EPtot = -396222.2170 BOND = 1354.7030 ANGLE = 3746.0462 DIHED = 5413.1613 1-4 NB = 1791.0166 1-4 EEL = 24378.8078 VDWAALS = 52330.9400 EELEC = -485236.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 354068.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318023.1196 EKtot = 78106.8493 EPtot = -396129.9688 BOND = 1373.5059 ANGLE = 3722.9781 DIHED = 5401.9144 1-4 NB = 1795.0286 1-4 EEL = 24380.4357 VDWAALS = 52894.4925 EELEC = -485698.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 354069.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.8223 EKtot = 78051.6134 EPtot = -396074.4357 BOND = 1344.5316 ANGLE = 3704.3356 DIHED = 5420.0100 1-4 NB = 1809.6370 1-4 EEL = 24388.3916 VDWAALS = 52366.2005 EELEC = -485107.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 354070.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318022.8601 EKtot = 78437.3445 EPtot = -396460.2046 BOND = 1389.7017 ANGLE = 3749.2405 DIHED = 5401.3973 1-4 NB = 1754.2709 1-4 EEL = 24304.2506 VDWAALS = 52707.7075 EELEC = -485766.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 354071.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318021.9895 EKtot = 77799.0774 EPtot = -395821.0669 BOND = 1414.4444 ANGLE = 3700.7273 DIHED = 5411.2839 1-4 NB = 1808.9439 1-4 EEL = 24351.0014 VDWAALS = 52343.4638 EELEC = -484850.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 354072.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318023.5346 EKtot = 77986.7102 EPtot = -396010.2448 BOND = 1344.2204 ANGLE = 3695.1474 DIHED = 5412.8433 1-4 NB = 1827.9591 1-4 EEL = 24389.5934 VDWAALS = 52263.1779 EELEC = -484943.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 354073.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318023.6355 EKtot = 78510.9505 EPtot = -396534.5860 BOND = 1409.3586 ANGLE = 3667.1065 DIHED = 5335.4769 1-4 NB = 1778.5043 1-4 EEL = 24362.5529 VDWAALS = 52285.5325 EELEC = -485373.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 354074.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318023.1915 EKtot = 77988.2037 EPtot = -396011.3952 BOND = 1353.6573 ANGLE = 3664.3767 DIHED = 5368.4923 1-4 NB = 1823.4187 1-4 EEL = 24404.7025 VDWAALS = 53185.6416 EELEC = -485811.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 354075.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318022.9134 EKtot = 78314.5355 EPtot = -396337.4489 BOND = 1394.2529 ANGLE = 3729.2594 DIHED = 5393.7094 1-4 NB = 1792.7145 1-4 EEL = 24414.4432 VDWAALS = 51994.7041 EELEC = -485056.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 354076.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318022.5489 EKtot = 77790.1068 EPtot = -395812.6557 BOND = 1392.9911 ANGLE = 3685.6124 DIHED = 5382.9411 1-4 NB = 1812.7699 1-4 EEL = 24350.6868 VDWAALS = 52803.2746 EELEC = -485240.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 354077.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318023.7466 EKtot = 78421.6812 EPtot = -396445.4278 BOND = 1403.2919 ANGLE = 3701.7287 DIHED = 5380.8320 1-4 NB = 1774.0548 1-4 EEL = 24274.6764 VDWAALS = 52663.8455 EELEC = -485643.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 354078.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.8985 EKtot = 78050.8175 EPtot = -396073.7161 BOND = 1375.5168 ANGLE = 3704.9151 DIHED = 5406.3485 1-4 NB = 1817.9494 1-4 EEL = 24368.5733 VDWAALS = 52064.0700 EELEC = -484811.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 354079.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318022.1773 EKtot = 78093.9024 EPtot = -396116.0797 BOND = 1406.8574 ANGLE = 3691.4308 DIHED = 5381.2031 1-4 NB = 1781.7030 1-4 EEL = 24360.2559 VDWAALS = 52491.3614 EELEC = -485228.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 354080.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318022.0681 EKtot = 77951.0735 EPtot = -395973.1416 BOND = 1421.0299 ANGLE = 3702.9036 DIHED = 5359.3602 1-4 NB = 1797.2940 1-4 EEL = 24343.6754 VDWAALS = 52182.4000 EELEC = -484779.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 354081.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318022.6102 EKtot = 78156.8652 EPtot = -396179.4754 BOND = 1387.4377 ANGLE = 3767.1236 DIHED = 5374.7952 1-4 NB = 1795.2898 1-4 EEL = 24331.2031 VDWAALS = 52360.3902 EELEC = -485195.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 354082.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318023.8196 EKtot = 78107.7855 EPtot = -396131.6050 BOND = 1354.9840 ANGLE = 3725.4941 DIHED = 5360.6600 1-4 NB = 1774.9115 1-4 EEL = 24317.2478 VDWAALS = 51877.5566 EELEC = -484542.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 354083.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318021.8170 EKtot = 78519.9768 EPtot = -396541.7938 BOND = 1399.3489 ANGLE = 3752.9599 DIHED = 5413.5754 1-4 NB = 1782.2604 1-4 EEL = 24370.5982 VDWAALS = 52223.4413 EELEC = -485483.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 354084.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318022.6098 EKtot = 78442.1636 EPtot = -396464.7734 BOND = 1382.5753 ANGLE = 3705.6723 DIHED = 5388.8675 1-4 NB = 1773.5211 1-4 EEL = 24334.9830 VDWAALS = 52520.4322 EELEC = -485570.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 354085.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318023.6528 EKtot = 78315.6420 EPtot = -396339.2948 BOND = 1417.1988 ANGLE = 3753.2366 DIHED = 5350.5998 1-4 NB = 1796.4430 1-4 EEL = 24339.5001 VDWAALS = 52147.1917 EELEC = -485143.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 354086.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318023.0353 EKtot = 77970.9219 EPtot = -395993.9572 BOND = 1381.0355 ANGLE = 3658.5815 DIHED = 5345.1871 1-4 NB = 1776.0041 1-4 EEL = 24372.8217 VDWAALS = 52556.2632 EELEC = -485083.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 354087.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318023.7635 EKtot = 78179.3245 EPtot = -396203.0880 BOND = 1322.5108 ANGLE = 3707.0136 DIHED = 5357.9797 1-4 NB = 1785.8463 1-4 EEL = 24341.7204 VDWAALS = 52838.1328 EELEC = -485556.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 354088.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318021.2474 EKtot = 77971.3088 EPtot = -395992.5562 BOND = 1358.5973 ANGLE = 3751.9130 DIHED = 5384.3278 1-4 NB = 1791.3187 1-4 EEL = 24417.1717 VDWAALS = 52131.5090 EELEC = -484827.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 354089.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318021.0687 EKtot = 77922.2631 EPtot = -395943.3318 BOND = 1393.9326 ANGLE = 3734.7533 DIHED = 5363.4171 1-4 NB = 1791.3268 1-4 EEL = 24327.4578 VDWAALS = 52112.0493 EELEC = -484666.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 354090.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318023.3995 EKtot = 77892.2156 EPtot = -395915.6150 BOND = 1357.8732 ANGLE = 3649.5451 DIHED = 5315.9005 1-4 NB = 1804.4976 1-4 EEL = 24432.9903 VDWAALS = 51976.2659 EELEC = -484452.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 354091.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318023.4352 EKtot = 78063.2381 EPtot = -396086.6733 BOND = 1352.6095 ANGLE = 3682.8358 DIHED = 5353.6051 1-4 NB = 1813.8088 1-4 EEL = 24456.9587 VDWAALS = 52246.3562 EELEC = -484992.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 354092.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318021.1444 EKtot = 78083.5331 EPtot = -396104.6775 BOND = 1425.3648 ANGLE = 3709.4368 DIHED = 5396.4145 1-4 NB = 1805.5389 1-4 EEL = 24394.5153 VDWAALS = 52373.0194 EELEC = -485208.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 354093.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318023.9336 EKtot = 78049.1648 EPtot = -396073.0983 BOND = 1367.5874 ANGLE = 3712.5400 DIHED = 5394.5048 1-4 NB = 1794.4964 1-4 EEL = 24368.4780 VDWAALS = 52145.2822 EELEC = -484855.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 354094.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318021.5866 EKtot = 78053.2289 EPtot = -396074.8155 BOND = 1402.8562 ANGLE = 3737.5926 DIHED = 5381.0446 1-4 NB = 1774.1233 1-4 EEL = 24326.6936 VDWAALS = 52697.3919 EELEC = -485394.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 354095.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318023.3631 EKtot = 78135.1913 EPtot = -396158.5543 BOND = 1407.1982 ANGLE = 3696.4011 DIHED = 5395.0945 1-4 NB = 1803.5177 1-4 EEL = 24330.9546 VDWAALS = 52519.5750 EELEC = -485311.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 354096.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318023.1699 EKtot = 78457.3904 EPtot = -396480.5603 BOND = 1381.9656 ANGLE = 3771.3831 DIHED = 5364.5224 1-4 NB = 1811.0366 1-4 EEL = 24420.2864 VDWAALS = 52436.3290 EELEC = -485666.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 354097.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318023.9186 EKtot = 78257.3866 EPtot = -396281.3052 BOND = 1359.6939 ANGLE = 3747.8142 DIHED = 5409.6801 1-4 NB = 1817.0066 1-4 EEL = 24366.7433 VDWAALS = 53152.9730 EELEC = -486135.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 354098.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318022.4353 EKtot = 78333.6414 EPtot = -396356.0767 BOND = 1356.3212 ANGLE = 3731.4007 DIHED = 5426.7481 1-4 NB = 1819.0384 1-4 EEL = 24317.4183 VDWAALS = 53031.3894 EELEC = -486038.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 354099.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318023.7164 EKtot = 78021.6811 EPtot = -396045.3974 BOND = 1416.9674 ANGLE = 3761.0390 DIHED = 5412.0867 1-4 NB = 1797.5676 1-4 EEL = 24375.7851 VDWAALS = 52182.8524 EELEC = -484991.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 354100.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.0904 EKtot = 78117.8649 EPtot = -396140.9554 BOND = 1369.9988 ANGLE = 3731.8531 DIHED = 5398.3207 1-4 NB = 1773.8132 1-4 EEL = 24325.0665 VDWAALS = 52650.5904 EELEC = -485390.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 354101.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318022.5245 EKtot = 78180.2035 EPtot = -396202.7280 BOND = 1393.4137 ANGLE = 3800.7595 DIHED = 5396.4367 1-4 NB = 1791.9942 1-4 EEL = 24280.5233 VDWAALS = 52825.1071 EELEC = -485690.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 354102.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.2130 EKtot = 78116.6061 EPtot = -396139.8190 BOND = 1398.8757 ANGLE = 3676.8064 DIHED = 5413.7979 1-4 NB = 1794.3614 1-4 EEL = 24275.0875 VDWAALS = 52667.9713 EELEC = -485366.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 354103.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318023.2041 EKtot = 78167.2567 EPtot = -396190.4608 BOND = 1374.9031 ANGLE = 3739.8295 DIHED = 5369.4161 1-4 NB = 1793.6036 1-4 EEL = 24389.3519 VDWAALS = 52637.6834 EELEC = -485495.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 354104.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318024.9495 EKtot = 78471.5824 EPtot = -396496.5319 BOND = 1414.7477 ANGLE = 3750.2273 DIHED = 5375.7060 1-4 NB = 1805.8573 1-4 EEL = 24323.2193 VDWAALS = 52264.8345 EELEC = -485431.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 354105.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318022.2648 EKtot = 78127.2581 EPtot = -396149.5229 BOND = 1374.1997 ANGLE = 3747.8729 DIHED = 5348.3678 1-4 NB = 1787.7667 1-4 EEL = 24343.8544 VDWAALS = 52316.2566 EELEC = -485067.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 354106.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318021.8457 EKtot = 77930.9876 EPtot = -395952.8333 BOND = 1383.7947 ANGLE = 3697.5738 DIHED = 5392.2947 1-4 NB = 1808.7641 1-4 EEL = 24379.0561 VDWAALS = 52643.3369 EELEC = -485257.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 354107.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318023.5165 EKtot = 78173.0216 EPtot = -396196.5381 BOND = 1397.4623 ANGLE = 3703.1477 DIHED = 5353.5722 1-4 NB = 1766.5127 1-4 EEL = 24267.7414 VDWAALS = 53003.1311 EELEC = -485688.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 354108.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318023.1581 EKtot = 78214.3509 EPtot = -396237.5090 BOND = 1387.6244 ANGLE = 3747.8023 DIHED = 5384.4385 1-4 NB = 1835.5225 1-4 EEL = 24313.3902 VDWAALS = 52545.1376 EELEC = -485451.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 354109.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318023.2522 EKtot = 77883.1556 EPtot = -395906.4078 BOND = 1397.8900 ANGLE = 3726.0117 DIHED = 5347.8825 1-4 NB = 1788.6693 1-4 EEL = 24275.6088 VDWAALS = 52288.6226 EELEC = -484731.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 354110.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318023.7699 EKtot = 77891.0774 EPtot = -395914.8473 BOND = 1393.1156 ANGLE = 3722.7815 DIHED = 5374.1406 1-4 NB = 1792.9620 1-4 EEL = 24354.1139 VDWAALS = 52365.8601 EELEC = -484917.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 354111.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318022.5871 EKtot = 77997.5451 EPtot = -396020.1322 BOND = 1410.2021 ANGLE = 3680.7786 DIHED = 5386.5197 1-4 NB = 1805.8401 1-4 EEL = 24361.7502 VDWAALS = 52571.5786 EELEC = -485236.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9917E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 354112.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318022.3725 EKtot = 78249.3442 EPtot = -396271.7167 BOND = 1355.5385 ANGLE = 3758.4042 DIHED = 5344.1956 1-4 NB = 1780.8034 1-4 EEL = 24286.7622 VDWAALS = 53074.4376 EELEC = -485871.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 354113.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318023.3335 EKtot = 78006.7662 EPtot = -396030.0997 BOND = 1342.9125 ANGLE = 3683.1347 DIHED = 5438.5673 1-4 NB = 1806.9710 1-4 EEL = 24369.5832 VDWAALS = 52593.5778 EELEC = -485264.8464 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) = 354114.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318022.0653 EKtot = 77869.9133 EPtot = -395891.9786 BOND = 1380.0241 ANGLE = 3744.0589 DIHED = 5444.8402 1-4 NB = 1774.5852 1-4 EEL = 24310.6671 VDWAALS = 52130.6730 EELEC = -484676.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 354115.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318024.3312 EKtot = 78184.5838 EPtot = -396208.9150 BOND = 1406.5631 ANGLE = 3699.1116 DIHED = 5378.0217 1-4 NB = 1803.2561 1-4 EEL = 24373.7474 VDWAALS = 52066.0309 EELEC = -484935.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 354116.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318022.2417 EKtot = 77890.1580 EPtot = -395912.3997 BOND = 1394.9904 ANGLE = 3715.1610 DIHED = 5402.6739 1-4 NB = 1787.9438 1-4 EEL = 24339.8991 VDWAALS = 52647.8567 EELEC = -485200.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 354117.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318023.7692 EKtot = 77996.4894 EPtot = -396020.2586 BOND = 1406.8800 ANGLE = 3714.5882 DIHED = 5396.0493 1-4 NB = 1777.6800 1-4 EEL = 24376.5913 VDWAALS = 52213.3069 EELEC = -484905.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 354118.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318023.1408 EKtot = 77933.3563 EPtot = -395956.4970 BOND = 1372.6583 ANGLE = 3671.4169 DIHED = 5411.5943 1-4 NB = 1784.7256 1-4 EEL = 24347.7345 VDWAALS = 52456.5840 EELEC = -485001.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 354119.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318022.1606 EKtot = 77929.6656 EPtot = -395951.8261 BOND = 1363.3022 ANGLE = 3704.7323 DIHED = 5414.7792 1-4 NB = 1782.9549 1-4 EEL = 24279.0970 VDWAALS = 53157.2683 EELEC = -485653.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 354120.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318024.5270 EKtot = 78212.9374 EPtot = -396237.4644 BOND = 1412.0449 ANGLE = 3691.2171 DIHED = 5382.6842 1-4 NB = 1770.4929 1-4 EEL = 24258.5549 VDWAALS = 52644.2107 EELEC = -485396.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 354121.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318023.7101 EKtot = 77950.2247 EPtot = -395973.9348 BOND = 1368.7782 ANGLE = 3725.6802 DIHED = 5393.5282 1-4 NB = 1790.2465 1-4 EEL = 24296.5185 VDWAALS = 52434.0979 EELEC = -484982.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 354122.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318023.5098 EKtot = 78085.8604 EPtot = -396109.3702 BOND = 1400.7066 ANGLE = 3684.5909 DIHED = 5380.3278 1-4 NB = 1822.7354 1-4 EEL = 24328.2359 VDWAALS = 52689.6038 EELEC = -485415.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 354123.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318023.6210 EKtot = 78071.5373 EPtot = -396095.1583 BOND = 1395.6799 ANGLE = 3731.6845 DIHED = 5405.6579 1-4 NB = 1789.8947 1-4 EEL = 24381.2915 VDWAALS = 52633.7109 EELEC = -485433.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 354124.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318023.0418 EKtot = 78319.7567 EPtot = -396342.7986 BOND = 1418.1236 ANGLE = 3737.7255 DIHED = 5346.7944 1-4 NB = 1772.9806 1-4 EEL = 24289.4459 VDWAALS = 52835.3028 EELEC = -485743.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 354125.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318021.9569 EKtot = 78015.1352 EPtot = -396037.0921 BOND = 1443.4198 ANGLE = 3732.2243 DIHED = 5366.8868 1-4 NB = 1788.9086 1-4 EEL = 24362.8142 VDWAALS = 51936.7966 EELEC = -484668.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 354126.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318022.7634 EKtot = 78251.1938 EPtot = -396273.9572 BOND = 1415.0190 ANGLE = 3679.4334 DIHED = 5353.2164 1-4 NB = 1803.2807 1-4 EEL = 24294.5602 VDWAALS = 52251.4090 EELEC = -485070.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 354127.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318023.2703 EKtot = 77953.1814 EPtot = -395976.4517 BOND = 1371.3157 ANGLE = 3713.8981 DIHED = 5409.2843 1-4 NB = 1777.3251 1-4 EEL = 24381.3150 VDWAALS = 52649.9053 EELEC = -485279.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 354128.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318023.8821 EKtot = 78051.6599 EPtot = -396075.5419 BOND = 1388.9989 ANGLE = 3766.0777 DIHED = 5418.9120 1-4 NB = 1775.8959 1-4 EEL = 24348.8725 VDWAALS = 52287.3616 EELEC = -485061.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 354129.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318023.4781 EKtot = 78003.9358 EPtot = -396027.4139 BOND = 1382.4923 ANGLE = 3813.0562 DIHED = 5404.6876 1-4 NB = 1784.8606 1-4 EEL = 24321.9022 VDWAALS = 52373.2889 EELEC = -485107.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 354130.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318023.7813 EKtot = 78311.9345 EPtot = -396335.7159 BOND = 1376.4955 ANGLE = 3798.7910 DIHED = 5374.9504 1-4 NB = 1773.2810 1-4 EEL = 24340.6337 VDWAALS = 52689.1091 EELEC = -485688.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 354131.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318024.3480 EKtot = 78031.8398 EPtot = -396056.1878 BOND = 1468.7619 ANGLE = 3719.6950 DIHED = 5384.2253 1-4 NB = 1792.5786 1-4 EEL = 24351.6928 VDWAALS = 52943.2528 EELEC = -485716.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 354132.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318024.4470 EKtot = 78435.0085 EPtot = -396459.4555 BOND = 1328.6775 ANGLE = 3743.1273 DIHED = 5353.0538 1-4 NB = 1792.5660 1-4 EEL = 24421.6116 VDWAALS = 52289.3027 EELEC = -485387.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 354133.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318023.6108 EKtot = 78011.8160 EPtot = -396035.4268 BOND = 1406.1168 ANGLE = 3722.5172 DIHED = 5415.1927 1-4 NB = 1789.6844 1-4 EEL = 24386.0641 VDWAALS = 52052.0606 EELEC = -484807.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 354134.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318023.5843 EKtot = 78158.8427 EPtot = -396182.4271 BOND = 1427.3089 ANGLE = 3649.2459 DIHED = 5388.7680 1-4 NB = 1776.4480 1-4 EEL = 24353.6763 VDWAALS = 51532.6496 EELEC = -484310.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 354135.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318023.3835 EKtot = 77694.8792 EPtot = -395718.2627 BOND = 1455.9425 ANGLE = 3656.6156 DIHED = 5386.1122 1-4 NB = 1789.7050 1-4 EEL = 24319.6535 VDWAALS = 51980.5187 EELEC = -484306.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 354136.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318021.3927 EKtot = 78054.8222 EPtot = -396076.2149 BOND = 1406.5797 ANGLE = 3737.6185 DIHED = 5356.2852 1-4 NB = 1781.6239 1-4 EEL = 24290.8175 VDWAALS = 52460.5742 EELEC = -485109.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 354137.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318023.6918 EKtot = 77982.0599 EPtot = -396005.7518 BOND = 1421.7515 ANGLE = 3715.1168 DIHED = 5393.4566 1-4 NB = 1782.9386 1-4 EEL = 24351.6319 VDWAALS = 52621.8839 EELEC = -485292.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 354138.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318022.9028 EKtot = 78246.1239 EPtot = -396269.0267 BOND = 1383.8025 ANGLE = 3750.7118 DIHED = 5427.7796 1-4 NB = 1768.4903 1-4 EEL = 24322.2933 VDWAALS = 52101.8809 EELEC = -485023.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 354139.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318023.8940 EKtot = 78428.7936 EPtot = -396452.6877 BOND = 1412.1624 ANGLE = 3641.6235 DIHED = 5424.9679 1-4 NB = 1796.8857 1-4 EEL = 24355.1690 VDWAALS = 52577.4608 EELEC = -485660.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 354140.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318023.5411 EKtot = 78239.9675 EPtot = -396263.5086 BOND = 1403.8581 ANGLE = 3756.0853 DIHED = 5368.3400 1-4 NB = 1792.7046 1-4 EEL = 24323.6803 VDWAALS = 52902.5042 EELEC = -485810.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 354141.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318022.2083 EKtot = 77919.8476 EPtot = -395942.0559 BOND = 1406.1226 ANGLE = 3666.7933 DIHED = 5433.7003 1-4 NB = 1783.9734 1-4 EEL = 24267.7348 VDWAALS = 52661.4948 EELEC = -485161.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 354142.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.3517 EKtot = 78118.6014 EPtot = -396141.9530 BOND = 1360.7359 ANGLE = 3764.0014 DIHED = 5362.2144 1-4 NB = 1809.8839 1-4 EEL = 24381.5422 VDWAALS = 52257.8392 EELEC = -485078.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 354143.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318023.4368 EKtot = 77983.9565 EPtot = -396007.3933 BOND = 1415.0429 ANGLE = 3683.9144 DIHED = 5374.3735 1-4 NB = 1789.2090 1-4 EEL = 24326.3863 VDWAALS = 52806.1280 EELEC = -485402.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 354144.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318024.7794 EKtot = 78150.6185 EPtot = -396175.3979 BOND = 1308.7316 ANGLE = 3702.0831 DIHED = 5365.1142 1-4 NB = 1821.1410 1-4 EEL = 24348.3993 VDWAALS = 52153.0275 EELEC = -484873.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 354145.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318023.0963 EKtot = 78256.8272 EPtot = -396279.9235 BOND = 1425.4081 ANGLE = 3620.8935 DIHED = 5370.8905 1-4 NB = 1802.8160 1-4 EEL = 24377.8056 VDWAALS = 52831.1828 EELEC = -485708.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 354146.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318023.8925 EKtot = 77950.2084 EPtot = -395974.1009 BOND = 1385.5701 ANGLE = 3660.4648 DIHED = 5392.2347 1-4 NB = 1777.5640 1-4 EEL = 24334.2061 VDWAALS = 52286.0425 EELEC = -484810.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 354147.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318022.8945 EKtot = 78170.9793 EPtot = -396193.8738 BOND = 1348.5644 ANGLE = 3682.9483 DIHED = 5408.4664 1-4 NB = 1816.9234 1-4 EEL = 24344.2796 VDWAALS = 52578.7936 EELEC = -485373.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 354148.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318024.5999 EKtot = 78200.7589 EPtot = -396225.3588 BOND = 1324.8619 ANGLE = 3642.4781 DIHED = 5376.8123 1-4 NB = 1809.6150 1-4 EEL = 24397.4070 VDWAALS = 52075.5872 EELEC = -484852.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 354149.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318023.5720 EKtot = 78004.9498 EPtot = -396028.5218 BOND = 1407.9656 ANGLE = 3600.4579 DIHED = 5389.0794 1-4 NB = 1765.7175 1-4 EEL = 24262.8178 VDWAALS = 53096.2920 EELEC = -485550.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 354150.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318023.3189 EKtot = 78066.4108 EPtot = -396089.7297 BOND = 1389.4896 ANGLE = 3700.1207 DIHED = 5381.9948 1-4 NB = 1769.1130 1-4 EEL = 24240.0300 VDWAALS = 52278.0621 EELEC = -484848.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 354151.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318021.5873 EKtot = 77764.3805 EPtot = -395785.9678 BOND = 1357.7131 ANGLE = 3756.8564 DIHED = 5362.5160 1-4 NB = 1800.9223 1-4 EEL = 24298.0702 VDWAALS = 52553.2830 EELEC = -484915.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 354152.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318023.7479 EKtot = 77804.5699 EPtot = -395828.3179 BOND = 1371.0869 ANGLE = 3695.2677 DIHED = 5368.3789 1-4 NB = 1794.8696 1-4 EEL = 24404.6594 VDWAALS = 52568.7126 EELEC = -485031.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 354153.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.0094 EKtot = 78051.6120 EPtot = -396073.6214 BOND = 1360.0206 ANGLE = 3751.4496 DIHED = 5395.2718 1-4 NB = 1798.2560 1-4 EEL = 24321.4733 VDWAALS = 52572.8224 EELEC = -485272.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 354154.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318021.7583 EKtot = 77727.4410 EPtot = -395749.1993 BOND = 1402.5941 ANGLE = 3682.7144 DIHED = 5370.2543 1-4 NB = 1783.4887 1-4 EEL = 24384.7553 VDWAALS = 52646.5936 EELEC = -485019.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 354155.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318023.6546 EKtot = 78111.2729 EPtot = -396134.9274 BOND = 1369.1449 ANGLE = 3672.4165 DIHED = 5377.7865 1-4 NB = 1770.7749 1-4 EEL = 24316.1346 VDWAALS = 51609.4997 EELEC = -484250.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 354156.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318023.8998 EKtot = 78273.9832 EPtot = -396297.8829 BOND = 1387.1988 ANGLE = 3657.1267 DIHED = 5387.0030 1-4 NB = 1811.6023 1-4 EEL = 24320.5039 VDWAALS = 51945.6481 EELEC = -484806.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 354157.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318021.8618 EKtot = 78062.6261 EPtot = -396084.4879 BOND = 1383.9314 ANGLE = 3712.0462 DIHED = 5391.1107 1-4 NB = 1810.3205 1-4 EEL = 24390.5538 VDWAALS = 52260.4380 EELEC = -485032.8885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 354158.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318023.7909 EKtot = 78080.1399 EPtot = -396103.9308 BOND = 1357.8183 ANGLE = 3678.3900 DIHED = 5369.0625 1-4 NB = 1815.2835 1-4 EEL = 24348.0826 VDWAALS = 52257.6382 EELEC = -484930.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 354159.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318022.3959 EKtot = 78216.1791 EPtot = -396238.5751 BOND = 1398.0554 ANGLE = 3695.9755 DIHED = 5383.1715 1-4 NB = 1764.7828 1-4 EEL = 24330.6182 VDWAALS = 52221.4983 EELEC = -485032.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 354160.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318023.1002 EKtot = 78061.7943 EPtot = -396084.8946 BOND = 1428.5790 ANGLE = 3703.0359 DIHED = 5399.1557 1-4 NB = 1759.7291 1-4 EEL = 24335.7169 VDWAALS = 52085.3211 EELEC = -484796.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 354161.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318022.9630 EKtot = 78262.6693 EPtot = -396285.6323 BOND = 1387.7627 ANGLE = 3703.7001 DIHED = 5377.4166 1-4 NB = 1796.7401 1-4 EEL = 24317.1410 VDWAALS = 51970.1062 EELEC = -484838.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 354162.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318022.2272 EKtot = 77911.2687 EPtot = -395933.4959 BOND = 1402.6632 ANGLE = 3735.7695 DIHED = 5376.9273 1-4 NB = 1766.6302 1-4 EEL = 24334.7227 VDWAALS = 53089.4488 EELEC = -485639.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 354163.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318023.8368 EKtot = 78316.6860 EPtot = -396340.5228 BOND = 1365.2548 ANGLE = 3675.0570 DIHED = 5353.6116 1-4 NB = 1778.4461 1-4 EEL = 24374.9574 VDWAALS = 52377.2882 EELEC = -485265.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 354164.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318022.7064 EKtot = 78041.6010 EPtot = -396064.3074 BOND = 1409.1760 ANGLE = 3611.1284 DIHED = 5361.2034 1-4 NB = 1816.6566 1-4 EEL = 24289.3433 VDWAALS = 52353.5844 EELEC = -484905.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 354165.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318023.5683 EKtot = 78235.6826 EPtot = -396259.2509 BOND = 1420.6223 ANGLE = 3687.1997 DIHED = 5354.6570 1-4 NB = 1777.9028 1-4 EEL = 24344.4766 VDWAALS = 52613.0111 EELEC = -485457.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7062E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 354166.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318023.6566 EKtot = 78376.2383 EPtot = -396399.8949 BOND = 1370.5292 ANGLE = 3707.7855 DIHED = 5394.8168 1-4 NB = 1807.3054 1-4 EEL = 24284.2146 VDWAALS = 52464.1294 EELEC = -485428.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 354167.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318024.0622 EKtot = 78066.5346 EPtot = -396090.5968 BOND = 1369.0085 ANGLE = 3672.5382 DIHED = 5388.2161 1-4 NB = 1758.9013 1-4 EEL = 24303.9146 VDWAALS = 52404.3191 EELEC = -484987.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 354168.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318022.8653 EKtot = 78325.4202 EPtot = -396348.2856 BOND = 1405.6435 ANGLE = 3734.6746 DIHED = 5375.2548 1-4 NB = 1764.9240 1-4 EEL = 24225.5036 VDWAALS = 52075.9462 EELEC = -484930.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 354169.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318021.7660 EKtot = 78247.8351 EPtot = -396269.6011 BOND = 1406.8961 ANGLE = 3751.2388 DIHED = 5356.1684 1-4 NB = 1796.4449 1-4 EEL = 24291.8372 VDWAALS = 51533.1656 EELEC = -484405.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 354170.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318023.3630 EKtot = 78409.7743 EPtot = -396433.1373 BOND = 1298.2111 ANGLE = 3623.2240 DIHED = 5375.7438 1-4 NB = 1804.3987 1-4 EEL = 24402.7780 VDWAALS = 52885.2992 EELEC = -485822.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 354171.000 TEMP(K) = 298.92 PRESS = 0.0 Etot = -318021.6083 EKtot = 77418.1736 EPtot = -395439.7818 BOND = 1401.9345 ANGLE = 3700.6496 DIHED = 5359.5781 1-4 NB = 1791.8035 1-4 EEL = 24346.2930 VDWAALS = 52608.3688 EELEC = -484648.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 354172.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318022.5028 EKtot = 78063.6297 EPtot = -396086.1325 BOND = 1343.0187 ANGLE = 3735.2879 DIHED = 5364.2343 1-4 NB = 1802.5570 1-4 EEL = 24366.2316 VDWAALS = 52204.6381 EELEC = -484902.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 354173.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318023.5349 EKtot = 78300.1659 EPtot = -396323.7008 BOND = 1347.2203 ANGLE = 3686.8368 DIHED = 5338.2035 1-4 NB = 1777.9008 1-4 EEL = 24292.5796 VDWAALS = 52489.7338 EELEC = -485256.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 354174.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318022.4628 EKtot = 78248.8717 EPtot = -396271.3345 BOND = 1398.6650 ANGLE = 3606.0298 DIHED = 5406.3164 1-4 NB = 1782.8412 1-4 EEL = 24286.3938 VDWAALS = 52450.5164 EELEC = -485202.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 354175.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318023.2994 EKtot = 77931.3783 EPtot = -395954.6777 BOND = 1356.6385 ANGLE = 3736.5906 DIHED = 5367.5977 1-4 NB = 1797.8280 1-4 EEL = 24268.6393 VDWAALS = 52730.0716 EELEC = -485212.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 354176.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318023.9047 EKtot = 78150.9777 EPtot = -396174.8824 BOND = 1412.9140 ANGLE = 3678.6684 DIHED = 5370.3943 1-4 NB = 1764.1436 1-4 EEL = 24271.1726 VDWAALS = 52677.4882 EELEC = -485349.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 354177.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318022.9927 EKtot = 78336.4395 EPtot = -396359.4323 BOND = 1378.4509 ANGLE = 3658.0480 DIHED = 5375.5374 1-4 NB = 1762.2906 1-4 EEL = 24265.9014 VDWAALS = 51949.2137 EELEC = -484748.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 354178.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318023.1616 EKtot = 78193.5812 EPtot = -396216.7427 BOND = 1349.9298 ANGLE = 3642.9618 DIHED = 5377.9392 1-4 NB = 1800.3658 1-4 EEL = 24344.0730 VDWAALS = 52341.4828 EELEC = -485073.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 354179.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318021.4721 EKtot = 77905.6829 EPtot = -395927.1550 BOND = 1373.1204 ANGLE = 3629.5545 DIHED = 5410.4036 1-4 NB = 1804.4132 1-4 EEL = 24369.0511 VDWAALS = 52249.0851 EELEC = -484762.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 354180.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318023.7333 EKtot = 78074.3043 EPtot = -396098.0377 BOND = 1364.3042 ANGLE = 3671.3915 DIHED = 5369.2001 1-4 NB = 1813.3386 1-4 EEL = 24286.1561 VDWAALS = 52069.6465 EELEC = -484672.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 354181.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318022.7054 EKtot = 77770.7843 EPtot = -395793.4897 BOND = 1403.6020 ANGLE = 3683.8739 DIHED = 5368.0173 1-4 NB = 1780.8341 1-4 EEL = 24253.1711 VDWAALS = 52779.0574 EELEC = -485062.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 354182.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318024.5725 EKtot = 78437.5292 EPtot = -396462.1018 BOND = 1310.5201 ANGLE = 3647.0812 DIHED = 5377.5740 1-4 NB = 1793.3083 1-4 EEL = 24300.8051 VDWAALS = 52505.0889 EELEC = -485396.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 354183.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318023.6983 EKtot = 78302.2552 EPtot = -396325.9535 BOND = 1351.0836 ANGLE = 3680.5689 DIHED = 5381.7435 1-4 NB = 1769.3792 1-4 EEL = 24255.2089 VDWAALS = 52162.1724 EELEC = -484926.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 354184.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318022.2146 EKtot = 78032.1736 EPtot = -396054.3882 BOND = 1416.8038 ANGLE = 3637.8399 DIHED = 5380.2331 1-4 NB = 1762.3768 1-4 EEL = 24318.1703 VDWAALS = 52716.3142 EELEC = -485286.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 354185.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318022.8568 EKtot = 78009.6410 EPtot = -396032.4979 BOND = 1336.9723 ANGLE = 3649.0671 DIHED = 5365.5999 1-4 NB = 1788.1414 1-4 EEL = 24362.3286 VDWAALS = 52195.7946 EELEC = -484730.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 354186.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318023.3661 EKtot = 78265.3205 EPtot = -396288.6866 BOND = 1348.0083 ANGLE = 3694.6159 DIHED = 5409.4096 1-4 NB = 1783.3117 1-4 EEL = 24327.1463 VDWAALS = 52883.3887 EELEC = -485734.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 354187.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318023.0468 EKtot = 78094.7183 EPtot = -396117.7651 BOND = 1370.5845 ANGLE = 3702.1519 DIHED = 5363.1319 1-4 NB = 1777.4576 1-4 EEL = 24271.1126 VDWAALS = 53006.2964 EELEC = -485608.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 354188.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318021.6455 EKtot = 78004.5378 EPtot = -396026.1834 BOND = 1350.4322 ANGLE = 3759.7100 DIHED = 5368.8592 1-4 NB = 1799.9207 1-4 EEL = 24291.7366 VDWAALS = 52283.4442 EELEC = -484880.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 354189.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318023.0932 EKtot = 78039.2068 EPtot = -396062.3001 BOND = 1350.6609 ANGLE = 3683.4932 DIHED = 5352.1503 1-4 NB = 1799.2012 1-4 EEL = 24282.0685 VDWAALS = 52484.6243 EELEC = -485014.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 354190.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318021.6794 EKtot = 77796.8158 EPtot = -395818.4952 BOND = 1432.5446 ANGLE = 3660.0067 DIHED = 5383.0045 1-4 NB = 1795.5715 1-4 EEL = 24279.6897 VDWAALS = 52105.1536 EELEC = -484474.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 354191.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318021.7040 EKtot = 78110.4826 EPtot = -396132.1866 BOND = 1401.4777 ANGLE = 3699.7727 DIHED = 5346.8965 1-4 NB = 1799.1278 1-4 EEL = 24308.2887 VDWAALS = 52570.8225 EELEC = -485258.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 354192.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318024.3843 EKtot = 78584.0731 EPtot = -396608.4573 BOND = 1401.9607 ANGLE = 3690.2846 DIHED = 5362.2745 1-4 NB = 1770.7490 1-4 EEL = 24291.1020 VDWAALS = 52262.3667 EELEC = -485387.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 354193.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318023.6661 EKtot = 78247.3015 EPtot = -396270.9676 BOND = 1343.5763 ANGLE = 3585.1490 DIHED = 5384.7331 1-4 NB = 1788.4282 1-4 EEL = 24333.0134 VDWAALS = 52638.3802 EELEC = -485344.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 354194.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318024.2227 EKtot = 78165.9604 EPtot = -396190.1831 BOND = 1336.4345 ANGLE = 3671.6082 DIHED = 5362.4676 1-4 NB = 1808.1465 1-4 EEL = 24374.8450 VDWAALS = 52210.3267 EELEC = -484954.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 354195.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318024.2252 EKtot = 78081.3351 EPtot = -396105.5602 BOND = 1394.1541 ANGLE = 3648.2118 DIHED = 5337.8758 1-4 NB = 1805.7597 1-4 EEL = 24396.6941 VDWAALS = 51981.7487 EELEC = -484670.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 354196.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318024.1122 EKtot = 78330.7897 EPtot = -396354.9019 BOND = 1381.1989 ANGLE = 3621.6788 DIHED = 5353.8643 1-4 NB = 1800.2155 1-4 EEL = 24317.9615 VDWAALS = 52501.8634 EELEC = -485331.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 354197.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318022.3312 EKtot = 78139.2888 EPtot = -396161.6200 BOND = 1369.5913 ANGLE = 3686.0417 DIHED = 5395.0351 1-4 NB = 1783.0553 1-4 EEL = 24302.9098 VDWAALS = 52516.4549 EELEC = -485214.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3377E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 354198.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318022.3253 EKtot = 78047.5987 EPtot = -396069.9241 BOND = 1385.9700 ANGLE = 3711.4683 DIHED = 5346.2638 1-4 NB = 1779.1074 1-4 EEL = 24322.8200 VDWAALS = 52227.3315 EELEC = -484842.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 354199.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318023.1978 EKtot = 78350.0298 EPtot = -396373.2276 BOND = 1391.6017 ANGLE = 3659.1496 DIHED = 5358.9797 1-4 NB = 1778.4933 1-4 EEL = 24328.5090 VDWAALS = 52153.8793 EELEC = -485043.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 354200.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318023.8248 EKtot = 78159.3818 EPtot = -396183.2065 BOND = 1402.1827 ANGLE = 3677.4550 DIHED = 5386.9640 1-4 NB = 1786.9030 1-4 EEL = 24443.7856 VDWAALS = 52130.6334 EELEC = -485011.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 354201.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318021.7771 EKtot = 78248.9879 EPtot = -396270.7650 BOND = 1378.1310 ANGLE = 3687.9806 DIHED = 5338.9148 1-4 NB = 1762.5101 1-4 EEL = 24283.4429 VDWAALS = 52653.7567 EELEC = -485375.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 354202.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318021.4201 EKtot = 77990.1831 EPtot = -396011.6032 BOND = 1335.9941 ANGLE = 3710.4941 DIHED = 5372.3635 1-4 NB = 1793.0414 1-4 EEL = 24411.0240 VDWAALS = 52211.1638 EELEC = -484845.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 354203.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318021.9934 EKtot = 78222.0441 EPtot = -396244.0375 BOND = 1391.9103 ANGLE = 3661.8462 DIHED = 5361.9432 1-4 NB = 1837.4482 1-4 EEL = 24354.4910 VDWAALS = 52547.3353 EELEC = -485399.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 354204.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318023.3572 EKtot = 78235.4456 EPtot = -396258.8028 BOND = 1401.1560 ANGLE = 3689.9638 DIHED = 5410.1468 1-4 NB = 1794.7319 1-4 EEL = 24338.1773 VDWAALS = 52412.7644 EELEC = -485305.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 354205.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318024.1161 EKtot = 78204.0330 EPtot = -396228.1491 BOND = 1361.6028 ANGLE = 3666.2744 DIHED = 5371.0689 1-4 NB = 1793.0535 1-4 EEL = 24392.8021 VDWAALS = 52164.6842 EELEC = -484977.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 354206.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318023.2437 EKtot = 78058.8836 EPtot = -396082.1273 BOND = 1374.9469 ANGLE = 3705.8355 DIHED = 5399.5654 1-4 NB = 1790.6306 1-4 EEL = 24433.9466 VDWAALS = 51955.5636 EELEC = -484742.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 354207.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318024.4396 EKtot = 78523.5257 EPtot = -396547.9653 BOND = 1404.0579 ANGLE = 3644.6687 DIHED = 5387.3008 1-4 NB = 1825.1152 1-4 EEL = 24388.4540 VDWAALS = 52869.7067 EELEC = -486067.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 354208.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.2982 EKtot = 78116.6834 EPtot = -396139.9817 BOND = 1397.0827 ANGLE = 3682.5240 DIHED = 5346.5855 1-4 NB = 1805.5236 1-4 EEL = 24383.0234 VDWAALS = 52306.2616 EELEC = -485060.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 354209.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318023.2514 EKtot = 77999.9549 EPtot = -396023.2064 BOND = 1419.1980 ANGLE = 3713.7107 DIHED = 5353.1583 1-4 NB = 1757.9953 1-4 EEL = 24354.3994 VDWAALS = 52112.4274 EELEC = -484734.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 354210.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318023.9579 EKtot = 78224.9397 EPtot = -396248.8975 BOND = 1410.5199 ANGLE = 3708.4598 DIHED = 5382.6245 1-4 NB = 1758.9276 1-4 EEL = 24348.8174 VDWAALS = 53118.0408 EELEC = -485976.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 354211.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318025.0468 EKtot = 78117.7216 EPtot = -396142.7684 BOND = 1395.6955 ANGLE = 3691.2451 DIHED = 5359.7168 1-4 NB = 1780.8956 1-4 EEL = 24368.5790 VDWAALS = 52365.9735 EELEC = -485104.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 354212.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318024.7372 EKtot = 78079.3354 EPtot = -396104.0726 BOND = 1371.9095 ANGLE = 3679.0279 DIHED = 5363.1004 1-4 NB = 1784.0668 1-4 EEL = 24314.0860 VDWAALS = 52075.4116 EELEC = -484691.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 354213.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318022.3873 EKtot = 77945.6598 EPtot = -395968.0471 BOND = 1347.1537 ANGLE = 3744.4261 DIHED = 5386.4500 1-4 NB = 1771.8004 1-4 EEL = 24432.4692 VDWAALS = 51424.2018 EELEC = -484074.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 354214.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318023.9149 EKtot = 78040.9552 EPtot = -396064.8701 BOND = 1399.8705 ANGLE = 3681.5009 DIHED = 5344.9561 1-4 NB = 1820.6809 1-4 EEL = 24324.6192 VDWAALS = 51817.5959 EELEC = -484454.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 354215.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318024.1153 EKtot = 77954.7626 EPtot = -395978.8779 BOND = 1343.8272 ANGLE = 3647.6884 DIHED = 5402.0226 1-4 NB = 1786.7589 1-4 EEL = 24391.8493 VDWAALS = 52054.7504 EELEC = -484605.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 354216.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318024.8907 EKtot = 78131.7808 EPtot = -396156.6715 BOND = 1397.0642 ANGLE = 3731.8712 DIHED = 5407.8840 1-4 NB = 1801.4779 1-4 EEL = 24342.8889 VDWAALS = 52338.4691 EELEC = -485176.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 354217.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318026.0352 EKtot = 78129.0099 EPtot = -396155.0451 BOND = 1361.4066 ANGLE = 3696.0397 DIHED = 5364.4032 1-4 NB = 1783.8161 1-4 EEL = 24411.8399 VDWAALS = 52385.7154 EELEC = -485158.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 354218.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318023.1603 EKtot = 78302.6011 EPtot = -396325.7614 BOND = 1411.8115 ANGLE = 3753.6858 DIHED = 5349.6143 1-4 NB = 1785.4449 1-4 EEL = 24342.5755 VDWAALS = 52161.0456 EELEC = -485129.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7014E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 354219.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318022.3944 EKtot = 78031.3113 EPtot = -396053.7058 BOND = 1376.8524 ANGLE = 3778.0752 DIHED = 5367.9588 1-4 NB = 1781.1500 1-4 EEL = 24348.9592 VDWAALS = 52206.0573 EELEC = -484912.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 354220.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318025.0728 EKtot = 77882.0447 EPtot = -395907.1174 BOND = 1388.1391 ANGLE = 3656.2525 DIHED = 5436.5946 1-4 NB = 1791.9286 1-4 EEL = 24331.9796 VDWAALS = 52328.8609 EELEC = -484840.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 354221.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318026.3090 EKtot = 78245.1850 EPtot = -396271.4940 BOND = 1439.1161 ANGLE = 3679.6833 DIHED = 5377.3975 1-4 NB = 1769.7981 1-4 EEL = 24309.2107 VDWAALS = 52477.2165 EELEC = -485323.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 354222.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318024.2622 EKtot = 77968.5554 EPtot = -395992.8176 BOND = 1373.2543 ANGLE = 3663.4723 DIHED = 5404.5640 1-4 NB = 1809.1048 1-4 EEL = 24434.6446 VDWAALS = 52507.8951 EELEC = -485185.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4193E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 354223.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318023.2360 EKtot = 77841.2193 EPtot = -395864.4553 BOND = 1406.6389 ANGLE = 3649.4554 DIHED = 5398.9952 1-4 NB = 1810.6281 1-4 EEL = 24302.2779 VDWAALS = 52818.9365 EELEC = -485251.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 354224.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318025.0341 EKtot = 77885.2454 EPtot = -395910.2795 BOND = 1392.3570 ANGLE = 3552.3091 DIHED = 5370.5769 1-4 NB = 1816.6537 1-4 EEL = 24393.9551 VDWAALS = 52654.7796 EELEC = -485090.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 354225.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318023.3567 EKtot = 78255.5473 EPtot = -396278.9040 BOND = 1371.9494 ANGLE = 3624.1774 DIHED = 5401.4853 1-4 NB = 1769.1866 1-4 EEL = 24349.0079 VDWAALS = 52408.3299 EELEC = -485203.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 354226.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318023.1375 EKtot = 77715.1653 EPtot = -395738.3027 BOND = 1352.4807 ANGLE = 3683.5660 DIHED = 5399.8148 1-4 NB = 1788.0483 1-4 EEL = 24411.2205 VDWAALS = 51830.6728 EELEC = -484204.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 354227.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318022.1105 EKtot = 78043.5225 EPtot = -396065.6330 BOND = 1415.1616 ANGLE = 3692.6602 DIHED = 5396.7169 1-4 NB = 1785.7909 1-4 EEL = 24329.4604 VDWAALS = 51834.2045 EELEC = -484519.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 354228.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318023.3202 EKtot = 78322.5483 EPtot = -396345.8685 BOND = 1380.2250 ANGLE = 3680.6084 DIHED = 5378.0731 1-4 NB = 1788.7235 1-4 EEL = 24356.5112 VDWAALS = 52828.7849 EELEC = -485758.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 354229.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318023.5043 EKtot = 78440.3150 EPtot = -396463.8194 BOND = 1334.5173 ANGLE = 3739.5418 DIHED = 5395.3228 1-4 NB = 1785.0358 1-4 EEL = 24361.2969 VDWAALS = 52382.1970 EELEC = -485461.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 354230.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318023.4612 EKtot = 78171.2536 EPtot = -396194.7148 BOND = 1434.6553 ANGLE = 3613.8521 DIHED = 5386.9984 1-4 NB = 1801.4152 1-4 EEL = 24328.5530 VDWAALS = 52454.2017 EELEC = -485214.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 354231.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318022.2825 EKtot = 78137.3893 EPtot = -396159.6718 BOND = 1393.4062 ANGLE = 3709.9003 DIHED = 5381.8151 1-4 NB = 1800.5065 1-4 EEL = 24369.1197 VDWAALS = 52128.2013 EELEC = -484942.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 354232.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318023.2454 EKtot = 78088.7015 EPtot = -396111.9469 BOND = 1349.1350 ANGLE = 3705.8557 DIHED = 5380.7123 1-4 NB = 1803.2088 1-4 EEL = 24338.5587 VDWAALS = 52402.2987 EELEC = -485091.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 354233.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318024.8644 EKtot = 78340.6598 EPtot = -396365.5242 BOND = 1371.1271 ANGLE = 3632.6614 DIHED = 5377.6450 1-4 NB = 1799.1972 1-4 EEL = 24384.0289 VDWAALS = 51776.0978 EELEC = -484706.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 354234.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318023.4024 EKtot = 77992.4800 EPtot = -396015.8824 BOND = 1349.5710 ANGLE = 3676.7263 DIHED = 5386.0201 1-4 NB = 1793.0942 1-4 EEL = 24399.9894 VDWAALS = 52261.0822 EELEC = -484882.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 354235.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318023.7843 EKtot = 78249.5193 EPtot = -396273.3036 BOND = 1394.7040 ANGLE = 3645.4477 DIHED = 5362.7991 1-4 NB = 1781.7271 1-4 EEL = 24372.6410 VDWAALS = 52405.1596 EELEC = -485235.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 354236.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318022.5158 EKtot = 78204.3348 EPtot = -396226.8506 BOND = 1379.1081 ANGLE = 3702.2014 DIHED = 5376.3923 1-4 NB = 1793.1540 1-4 EEL = 24364.9797 VDWAALS = 52350.3189 EELEC = -485193.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 354237.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318023.3482 EKtot = 78015.7646 EPtot = -396039.1128 BOND = 1378.2583 ANGLE = 3689.7019 DIHED = 5389.6287 1-4 NB = 1801.4803 1-4 EEL = 24360.2042 VDWAALS = 52362.6440 EELEC = -485021.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 354238.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318023.6729 EKtot = 78504.0215 EPtot = -396527.6944 BOND = 1382.0977 ANGLE = 3633.5308 DIHED = 5410.4083 1-4 NB = 1804.0089 1-4 EEL = 24340.9237 VDWAALS = 51955.0421 EELEC = -485053.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 354239.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318023.7531 EKtot = 77963.9443 EPtot = -395987.6974 BOND = 1353.3594 ANGLE = 3643.5820 DIHED = 5367.2093 1-4 NB = 1816.6586 1-4 EEL = 24403.5238 VDWAALS = 52149.6691 EELEC = -484721.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 354240.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318022.8532 EKtot = 78276.0868 EPtot = -396298.9400 BOND = 1405.8834 ANGLE = 3654.2218 DIHED = 5375.4697 1-4 NB = 1799.7900 1-4 EEL = 24345.9174 VDWAALS = 52233.0374 EELEC = -485113.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 354241.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318022.4609 EKtot = 78048.4985 EPtot = -396070.9594 BOND = 1356.6376 ANGLE = 3703.9064 DIHED = 5348.7153 1-4 NB = 1818.5250 1-4 EEL = 24347.7653 VDWAALS = 52582.3014 EELEC = -485228.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 354242.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318021.8584 EKtot = 77987.6673 EPtot = -396009.5258 BOND = 1339.2325 ANGLE = 3712.3535 DIHED = 5402.6832 1-4 NB = 1800.1021 1-4 EEL = 24393.6156 VDWAALS = 52593.2443 EELEC = -485250.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 354243.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318022.6016 EKtot = 77881.1402 EPtot = -395903.7417 BOND = 1372.1767 ANGLE = 3712.9756 DIHED = 5365.3528 1-4 NB = 1806.2606 1-4 EEL = 24343.7870 VDWAALS = 52086.4452 EELEC = -484590.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 354244.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318022.7501 EKtot = 78181.4009 EPtot = -396204.1510 BOND = 1429.4718 ANGLE = 3693.8029 DIHED = 5373.6731 1-4 NB = 1787.9829 1-4 EEL = 24325.5663 VDWAALS = 52584.8310 EELEC = -485399.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 354245.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318022.4730 EKtot = 78429.4026 EPtot = -396451.8756 BOND = 1415.9410 ANGLE = 3767.3536 DIHED = 5375.8364 1-4 NB = 1761.4874 1-4 EEL = 24282.1016 VDWAALS = 52691.9715 EELEC = -485746.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 354246.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318023.5034 EKtot = 78241.3745 EPtot = -396264.8779 BOND = 1338.8940 ANGLE = 3683.2316 DIHED = 5367.8965 1-4 NB = 1796.5277 1-4 EEL = 24339.5993 VDWAALS = 52778.0611 EELEC = -485569.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 354247.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318023.1017 EKtot = 78286.9491 EPtot = -396310.0508 BOND = 1365.0377 ANGLE = 3730.5450 DIHED = 5367.9908 1-4 NB = 1793.2001 1-4 EEL = 24338.3451 VDWAALS = 52788.5769 EELEC = -485693.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 354248.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318022.5792 EKtot = 78298.1227 EPtot = -396320.7018 BOND = 1450.6543 ANGLE = 3679.6409 DIHED = 5393.8217 1-4 NB = 1792.2063 1-4 EEL = 24372.2782 VDWAALS = 53008.4732 EELEC = -486017.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 354249.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318023.4026 EKtot = 78332.7294 EPtot = -396356.1321 BOND = 1393.5422 ANGLE = 3682.6089 DIHED = 5405.9684 1-4 NB = 1783.0766 1-4 EEL = 24315.0095 VDWAALS = 52420.6809 EELEC = -485357.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 354250.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318023.8519 EKtot = 77964.4409 EPtot = -395988.2928 BOND = 1385.8508 ANGLE = 3745.9220 DIHED = 5353.7975 1-4 NB = 1812.3637 1-4 EEL = 24252.3537 VDWAALS = 51936.4579 EELEC = -484475.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 354251.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318021.5746 EKtot = 77774.9645 EPtot = -395796.5392 BOND = 1457.9299 ANGLE = 3699.2395 DIHED = 5348.3866 1-4 NB = 1801.5288 1-4 EEL = 24369.8648 VDWAALS = 52110.7194 EELEC = -484584.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 354252.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318022.5616 EKtot = 78545.2270 EPtot = -396567.7886 BOND = 1407.9920 ANGLE = 3676.2077 DIHED = 5345.8012 1-4 NB = 1788.9838 1-4 EEL = 24359.5278 VDWAALS = 52165.3472 EELEC = -485311.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 354253.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318024.0275 EKtot = 78044.5955 EPtot = -396068.6230 BOND = 1380.2623 ANGLE = 3747.2184 DIHED = 5379.2127 1-4 NB = 1789.3320 1-4 EEL = 24360.7300 VDWAALS = 52279.2009 EELEC = -485004.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 354254.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318023.9246 EKtot = 78244.3633 EPtot = -396268.2880 BOND = 1426.9308 ANGLE = 3688.8197 DIHED = 5367.9399 1-4 NB = 1803.8435 1-4 EEL = 24362.1727 VDWAALS = 51936.3617 EELEC = -484854.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 354255.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -318023.4885 EKtot = 78576.5240 EPtot = -396600.0125 BOND = 1395.9917 ANGLE = 3717.6117 DIHED = 5338.7898 1-4 NB = 1797.9892 1-4 EEL = 24421.7596 VDWAALS = 52245.3445 EELEC = -485517.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 354256.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318022.8457 EKtot = 78352.3757 EPtot = -396375.2214 BOND = 1405.5329 ANGLE = 3699.5776 DIHED = 5381.9752 1-4 NB = 1799.9095 1-4 EEL = 24351.7295 VDWAALS = 52134.5957 EELEC = -485148.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 354257.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318022.9895 EKtot = 78128.6788 EPtot = -396151.6683 BOND = 1415.3299 ANGLE = 3725.5226 DIHED = 5411.9226 1-4 NB = 1773.6301 1-4 EEL = 24343.9112 VDWAALS = 52811.2567 EELEC = -485633.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 354258.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318022.7315 EKtot = 78240.8982 EPtot = -396263.6297 BOND = 1396.6889 ANGLE = 3785.4752 DIHED = 5419.7257 1-4 NB = 1775.4914 1-4 EEL = 24332.3710 VDWAALS = 53104.7937 EELEC = -486078.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 354259.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318024.5351 EKtot = 78278.2088 EPtot = -396302.7439 BOND = 1404.8247 ANGLE = 3654.1383 DIHED = 5374.3984 1-4 NB = 1825.8439 1-4 EEL = 24386.5789 VDWAALS = 53055.3491 EELEC = -486003.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 354260.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318023.5349 EKtot = 78270.4050 EPtot = -396293.9400 BOND = 1428.8926 ANGLE = 3673.0810 DIHED = 5393.3407 1-4 NB = 1797.1747 1-4 EEL = 24375.6152 VDWAALS = 52629.0295 EELEC = -485591.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 354261.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318023.4208 EKtot = 78149.9909 EPtot = -396173.4117 BOND = 1340.5434 ANGLE = 3790.0090 DIHED = 5420.8949 1-4 NB = 1818.7042 1-4 EEL = 24412.6047 VDWAALS = 52568.3969 EELEC = -485524.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 354262.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318023.2203 EKtot = 78148.8290 EPtot = -396172.0493 BOND = 1349.2455 ANGLE = 3741.4658 DIHED = 5385.3281 1-4 NB = 1777.1674 1-4 EEL = 24395.9954 VDWAALS = 52009.0539 EELEC = -484830.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 354263.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318022.7975 EKtot = 78147.3617 EPtot = -396170.1592 BOND = 1394.4508 ANGLE = 3781.9325 DIHED = 5353.4946 1-4 NB = 1807.8160 1-4 EEL = 24372.5450 VDWAALS = 52778.2741 EELEC = -485658.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 354264.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318024.4944 EKtot = 78238.1235 EPtot = -396262.6179 BOND = 1420.1569 ANGLE = 3712.9179 DIHED = 5361.1036 1-4 NB = 1790.5095 1-4 EEL = 24451.4988 VDWAALS = 52165.4001 EELEC = -485164.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 354265.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318023.5490 EKtot = 78251.2037 EPtot = -396274.7527 BOND = 1388.8505 ANGLE = 3659.9676 DIHED = 5392.9365 1-4 NB = 1779.2716 1-4 EEL = 24273.9939 VDWAALS = 52625.0387 EELEC = -485394.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 354266.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318022.3483 EKtot = 77945.2122 EPtot = -395967.5605 BOND = 1397.0689 ANGLE = 3711.7586 DIHED = 5370.0333 1-4 NB = 1797.2273 1-4 EEL = 24278.2010 VDWAALS = 52349.7742 EELEC = -484871.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 354267.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318023.0661 EKtot = 78075.2389 EPtot = -396098.3050 BOND = 1406.1317 ANGLE = 3688.8507 DIHED = 5376.8820 1-4 NB = 1773.7792 1-4 EEL = 24302.7711 VDWAALS = 52671.7630 EELEC = -485318.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 354268.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318022.4118 EKtot = 77999.1492 EPtot = -396021.5610 BOND = 1386.9380 ANGLE = 3734.8245 DIHED = 5373.8632 1-4 NB = 1840.6478 1-4 EEL = 24357.1270 VDWAALS = 52472.9810 EELEC = -485187.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 354269.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318024.0139 EKtot = 78097.5942 EPtot = -396121.6081 BOND = 1375.0799 ANGLE = 3695.7213 DIHED = 5404.4894 1-4 NB = 1797.1707 1-4 EEL = 24291.9289 VDWAALS = 52186.2687 EELEC = -484872.2670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 354270.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318023.1940 EKtot = 77985.1249 EPtot = -396008.3189 BOND = 1341.2604 ANGLE = 3769.3203 DIHED = 5438.7352 1-4 NB = 1796.7528 1-4 EEL = 24347.1993 VDWAALS = 52921.8416 EELEC = -485623.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 354271.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318022.2828 EKtot = 78055.0098 EPtot = -396077.2926 BOND = 1422.2930 ANGLE = 3710.6275 DIHED = 5389.7705 1-4 NB = 1801.3909 1-4 EEL = 24362.9503 VDWAALS = 52130.9325 EELEC = -484895.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 354272.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318024.5496 EKtot = 78236.8008 EPtot = -396261.3504 BOND = 1377.3596 ANGLE = 3734.4876 DIHED = 5371.4337 1-4 NB = 1805.2658 1-4 EEL = 24352.5802 VDWAALS = 52281.2573 EELEC = -485183.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 354273.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318023.2526 EKtot = 78175.8000 EPtot = -396199.0526 BOND = 1399.5956 ANGLE = 3704.0589 DIHED = 5352.8003 1-4 NB = 1796.1178 1-4 EEL = 24337.0075 VDWAALS = 51796.9231 EELEC = -484585.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 354274.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318023.1647 EKtot = 78186.2172 EPtot = -396209.3820 BOND = 1404.0314 ANGLE = 3704.3813 DIHED = 5379.3611 1-4 NB = 1759.3593 1-4 EEL = 24330.2514 VDWAALS = 52708.6105 EELEC = -485495.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 354275.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318022.9773 EKtot = 77797.6875 EPtot = -395820.6647 BOND = 1408.6213 ANGLE = 3685.8038 DIHED = 5402.7803 1-4 NB = 1788.0061 1-4 EEL = 24347.8841 VDWAALS = 52229.1303 EELEC = -484682.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 354276.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318023.9390 EKtot = 78122.0918 EPtot = -396146.0308 BOND = 1375.4059 ANGLE = 3659.3878 DIHED = 5367.7768 1-4 NB = 1813.2567 1-4 EEL = 24395.5994 VDWAALS = 52394.0384 EELEC = -485151.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 354277.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318022.7988 EKtot = 78205.7472 EPtot = -396228.5460 BOND = 1382.3333 ANGLE = 3719.7038 DIHED = 5359.1974 1-4 NB = 1782.9639 1-4 EEL = 24356.5064 VDWAALS = 52277.9760 EELEC = -485107.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 354278.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318022.2344 EKtot = 77914.8321 EPtot = -395937.0664 BOND = 1423.0948 ANGLE = 3730.9116 DIHED = 5425.2569 1-4 NB = 1794.1432 1-4 EEL = 24315.8486 VDWAALS = 52718.7943 EELEC = -485345.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 354279.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318023.7554 EKtot = 78298.0987 EPtot = -396321.8541 BOND = 1352.6098 ANGLE = 3638.0249 DIHED = 5387.7056 1-4 NB = 1804.2943 1-4 EEL = 24339.2484 VDWAALS = 52696.0651 EELEC = -485539.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 354280.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318023.2104 EKtot = 78364.1193 EPtot = -396387.3297 BOND = 1375.5469 ANGLE = 3646.7377 DIHED = 5370.2895 1-4 NB = 1789.0735 1-4 EEL = 24398.7419 VDWAALS = 52631.0128 EELEC = -485598.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 354281.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318022.3052 EKtot = 78317.5067 EPtot = -396339.8120 BOND = 1402.4373 ANGLE = 3665.5699 DIHED = 5399.5283 1-4 NB = 1772.9976 1-4 EEL = 24280.2759 VDWAALS = 52689.5732 EELEC = -485550.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 354282.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318021.3812 EKtot = 78411.0752 EPtot = -396432.4564 BOND = 1379.0552 ANGLE = 3709.8369 DIHED = 5410.0742 1-4 NB = 1800.3345 1-4 EEL = 24313.9234 VDWAALS = 52930.8901 EELEC = -485976.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 354283.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318023.6065 EKtot = 78154.8640 EPtot = -396178.4705 BOND = 1389.6796 ANGLE = 3597.4511 DIHED = 5368.5915 1-4 NB = 1816.6327 1-4 EEL = 24408.7624 VDWAALS = 52310.9345 EELEC = -485070.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 354284.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318023.0262 EKtot = 78006.7065 EPtot = -396029.7328 BOND = 1406.0047 ANGLE = 3591.2455 DIHED = 5395.6503 1-4 NB = 1799.3782 1-4 EEL = 24369.7873 VDWAALS = 52277.2367 EELEC = -484869.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 354285.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318023.4604 EKtot = 78292.5596 EPtot = -396316.0199 BOND = 1375.3001 ANGLE = 3688.1787 DIHED = 5412.2592 1-4 NB = 1810.6307 1-4 EEL = 24398.9259 VDWAALS = 52395.2479 EELEC = -485396.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 354286.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318022.7392 EKtot = 78257.9731 EPtot = -396280.7123 BOND = 1404.3484 ANGLE = 3655.6865 DIHED = 5364.5869 1-4 NB = 1826.0210 1-4 EEL = 24403.5135 VDWAALS = 52100.8593 EELEC = -485035.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 354287.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318023.3557 EKtot = 78300.7572 EPtot = -396324.1128 BOND = 1376.9656 ANGLE = 3689.7808 DIHED = 5400.1089 1-4 NB = 1764.1765 1-4 EEL = 24357.6677 VDWAALS = 52299.9238 EELEC = -485212.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 354288.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318023.5654 EKtot = 78322.0043 EPtot = -396345.5697 BOND = 1350.2180 ANGLE = 3689.1603 DIHED = 5357.3377 1-4 NB = 1801.3645 1-4 EEL = 24380.5919 VDWAALS = 52213.1666 EELEC = -485137.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 354289.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318022.9994 EKtot = 78159.0714 EPtot = -396182.0708 BOND = 1409.4689 ANGLE = 3590.4765 DIHED = 5409.5234 1-4 NB = 1802.0041 1-4 EEL = 24411.9227 VDWAALS = 52121.3833 EELEC = -484926.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 354290.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318023.8478 EKtot = 78052.2681 EPtot = -396076.1159 BOND = 1350.6893 ANGLE = 3722.3010 DIHED = 5388.0756 1-4 NB = 1808.8330 1-4 EEL = 24418.4077 VDWAALS = 52692.4208 EELEC = -485456.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 354291.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318024.7589 EKtot = 78056.9852 EPtot = -396081.7440 BOND = 1325.2014 ANGLE = 3700.9425 DIHED = 5350.1028 1-4 NB = 1818.3710 1-4 EEL = 24362.1449 VDWAALS = 52287.1191 EELEC = -484925.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 354292.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318023.7818 EKtot = 78168.4176 EPtot = -396192.1994 BOND = 1395.2715 ANGLE = 3762.2079 DIHED = 5415.1415 1-4 NB = 1765.8730 1-4 EEL = 24357.7892 VDWAALS = 52868.0686 EELEC = -485756.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 354293.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318024.5433 EKtot = 78186.8853 EPtot = -396211.4287 BOND = 1386.9173 ANGLE = 3664.8973 DIHED = 5356.3503 1-4 NB = 1789.9826 1-4 EEL = 24377.4867 VDWAALS = 51953.6460 EELEC = -484740.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 354294.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318023.1752 EKtot = 78237.0673 EPtot = -396260.2426 BOND = 1376.4203 ANGLE = 3718.7121 DIHED = 5360.1032 1-4 NB = 1792.1465 1-4 EEL = 24352.9575 VDWAALS = 51991.1642 EELEC = -484851.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 354295.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318023.3493 EKtot = 78052.3098 EPtot = -396075.6591 BOND = 1395.6653 ANGLE = 3736.9914 DIHED = 5372.6839 1-4 NB = 1804.5409 1-4 EEL = 24384.5704 VDWAALS = 52832.1916 EELEC = -485602.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 354296.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318023.9589 EKtot = 78308.2021 EPtot = -396332.1610 BOND = 1376.4840 ANGLE = 3656.9337 DIHED = 5372.4785 1-4 NB = 1804.2728 1-4 EEL = 24310.6560 VDWAALS = 52337.1023 EELEC = -485190.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 354297.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318023.9789 EKtot = 78250.3814 EPtot = -396274.3603 BOND = 1377.4088 ANGLE = 3698.0470 DIHED = 5423.6362 1-4 NB = 1824.2916 1-4 EEL = 24443.4549 VDWAALS = 52501.5018 EELEC = -485542.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 354298.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318023.4766 EKtot = 78104.3798 EPtot = -396127.8563 BOND = 1427.1570 ANGLE = 3695.2143 DIHED = 5411.0139 1-4 NB = 1791.6887 1-4 EEL = 24362.2944 VDWAALS = 52472.8839 EELEC = -485288.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 354299.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318025.2442 EKtot = 78142.7565 EPtot = -396168.0007 BOND = 1408.9595 ANGLE = 3669.1500 DIHED = 5377.3607 1-4 NB = 1799.3851 1-4 EEL = 24291.3521 VDWAALS = 52526.5409 EELEC = -485240.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 354300.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318024.2042 EKtot = 78101.1902 EPtot = -396125.3944 BOND = 1355.8557 ANGLE = 3731.2646 DIHED = 5388.5833 1-4 NB = 1768.3495 1-4 EEL = 24346.7013 VDWAALS = 52495.5570 EELEC = -485211.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 354301.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318024.2109 EKtot = 78002.3802 EPtot = -396026.5911 BOND = 1406.7225 ANGLE = 3671.2080 DIHED = 5360.3606 1-4 NB = 1796.8808 1-4 EEL = 24355.4285 VDWAALS = 52477.7063 EELEC = -485094.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7378E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 354302.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318022.4437 EKtot = 78278.0009 EPtot = -396300.4446 BOND = 1423.5472 ANGLE = 3668.2557 DIHED = 5383.8384 1-4 NB = 1787.3013 1-4 EEL = 24335.3734 VDWAALS = 52470.6408 EELEC = -485369.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 354303.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318022.3856 EKtot = 78190.9215 EPtot = -396213.3071 BOND = 1368.8514 ANGLE = 3715.8062 DIHED = 5382.4735 1-4 NB = 1791.4955 1-4 EEL = 24444.8051 VDWAALS = 52673.0923 EELEC = -485589.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 354304.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318024.7526 EKtot = 78276.0170 EPtot = -396300.7697 BOND = 1391.6084 ANGLE = 3681.2323 DIHED = 5367.5993 1-4 NB = 1798.0622 1-4 EEL = 24425.8315 VDWAALS = 52621.6914 EELEC = -485586.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 354305.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.8793 EKtot = 78117.9435 EPtot = -396141.8228 BOND = 1414.2849 ANGLE = 3697.1079 DIHED = 5357.5625 1-4 NB = 1784.1269 1-4 EEL = 24337.2469 VDWAALS = 52555.2521 EELEC = -485287.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 354306.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318022.0893 EKtot = 77941.1248 EPtot = -395963.2141 BOND = 1355.8209 ANGLE = 3689.7504 DIHED = 5406.9765 1-4 NB = 1796.3627 1-4 EEL = 24386.2349 VDWAALS = 52491.2149 EELEC = -485089.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 354307.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318023.0864 EKtot = 78128.1026 EPtot = -396151.1890 BOND = 1426.4430 ANGLE = 3727.0124 DIHED = 5384.1433 1-4 NB = 1777.1989 1-4 EEL = 24354.3797 VDWAALS = 52109.3893 EELEC = -484929.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 354308.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318022.7496 EKtot = 77952.2769 EPtot = -395975.0265 BOND = 1387.3889 ANGLE = 3786.4855 DIHED = 5394.7381 1-4 NB = 1837.9529 1-4 EEL = 24398.7639 VDWAALS = 52199.9076 EELEC = -484980.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 354309.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318022.2586 EKtot = 78056.0148 EPtot = -396078.2734 BOND = 1403.5792 ANGLE = 3703.5623 DIHED = 5359.9579 1-4 NB = 1778.2353 1-4 EEL = 24342.6511 VDWAALS = 52833.1670 EELEC = -485499.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 354310.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318025.5580 EKtot = 78189.9054 EPtot = -396215.4634 BOND = 1398.8587 ANGLE = 3678.4770 DIHED = 5378.6546 1-4 NB = 1795.4126 1-4 EEL = 24421.8951 VDWAALS = 52570.9193 EELEC = -485459.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 354311.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318023.3276 EKtot = 78181.1534 EPtot = -396204.4810 BOND = 1365.8816 ANGLE = 3706.2275 DIHED = 5352.3128 1-4 NB = 1783.3048 1-4 EEL = 24383.4735 VDWAALS = 52610.6659 EELEC = -485406.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6908E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 354312.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318021.9528 EKtot = 77967.6692 EPtot = -395989.6219 BOND = 1398.3782 ANGLE = 3735.6140 DIHED = 5368.4944 1-4 NB = 1753.4082 1-4 EEL = 24355.5548 VDWAALS = 52140.3397 EELEC = -484741.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 354313.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318024.6424 EKtot = 77994.3004 EPtot = -396018.9427 BOND = 1336.8374 ANGLE = 3735.9165 DIHED = 5372.4508 1-4 NB = 1823.8682 1-4 EEL = 24347.3506 VDWAALS = 52271.8873 EELEC = -484907.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 354314.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318022.8485 EKtot = 78105.2061 EPtot = -396128.0546 BOND = 1401.9818 ANGLE = 3720.1825 DIHED = 5372.5719 1-4 NB = 1770.9103 1-4 EEL = 24347.8940 VDWAALS = 52157.7146 EELEC = -484899.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 354315.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318023.2906 EKtot = 78065.2369 EPtot = -396088.5275 BOND = 1415.5054 ANGLE = 3757.6655 DIHED = 5406.0006 1-4 NB = 1786.3383 1-4 EEL = 24373.0140 VDWAALS = 52293.7010 EELEC = -485120.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 354316.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318022.5179 EKtot = 78107.4621 EPtot = -396129.9801 BOND = 1371.8662 ANGLE = 3747.9214 DIHED = 5379.3829 1-4 NB = 1781.8836 1-4 EEL = 24373.1697 VDWAALS = 51668.7120 EELEC = -484452.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 354317.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318023.9245 EKtot = 78104.2719 EPtot = -396128.1965 BOND = 1432.8875 ANGLE = 3657.8146 DIHED = 5376.3115 1-4 NB = 1824.6635 1-4 EEL = 24405.2260 VDWAALS = 51953.9158 EELEC = -484779.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 354318.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318023.6382 EKtot = 78303.7903 EPtot = -396327.4285 BOND = 1392.4132 ANGLE = 3774.0931 DIHED = 5394.1700 1-4 NB = 1806.9355 1-4 EEL = 24394.0240 VDWAALS = 52816.9121 EELEC = -485905.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 354319.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318023.3472 EKtot = 78214.8511 EPtot = -396238.1983 BOND = 1401.7530 ANGLE = 3660.3448 DIHED = 5429.0513 1-4 NB = 1797.0850 1-4 EEL = 24373.3889 VDWAALS = 52179.3637 EELEC = -485079.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 354320.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318022.2616 EKtot = 78038.8906 EPtot = -396061.1522 BOND = 1399.1669 ANGLE = 3709.4094 DIHED = 5439.8547 1-4 NB = 1818.6488 1-4 EEL = 24364.8762 VDWAALS = 52310.2302 EELEC = -485103.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 354321.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318023.1602 EKtot = 78161.5205 EPtot = -396184.6807 BOND = 1361.5003 ANGLE = 3712.7705 DIHED = 5389.3289 1-4 NB = 1812.6001 1-4 EEL = 24355.5988 VDWAALS = 52506.5602 EELEC = -485323.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 354322.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318023.5392 EKtot = 78224.1315 EPtot = -396247.6707 BOND = 1360.1021 ANGLE = 3724.6034 DIHED = 5347.2738 1-4 NB = 1813.5613 1-4 EEL = 24414.1869 VDWAALS = 52911.1958 EELEC = -485818.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 354323.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318023.2961 EKtot = 77796.3703 EPtot = -395819.6665 BOND = 1341.1500 ANGLE = 3677.9846 DIHED = 5363.7832 1-4 NB = 1804.4982 1-4 EEL = 24404.2092 VDWAALS = 52416.7202 EELEC = -484828.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 354324.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318023.8721 EKtot = 78032.2361 EPtot = -396056.1082 BOND = 1431.2211 ANGLE = 3659.6930 DIHED = 5333.4462 1-4 NB = 1810.6208 1-4 EEL = 24399.5511 VDWAALS = 52293.6083 EELEC = -484984.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 354325.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318023.0811 EKtot = 77936.4829 EPtot = -395959.5640 BOND = 1388.6370 ANGLE = 3742.0315 DIHED = 5379.3910 1-4 NB = 1799.5611 1-4 EEL = 24377.8879 VDWAALS = 52054.8406 EELEC = -484701.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 354326.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318023.9095 EKtot = 78309.9065 EPtot = -396333.8161 BOND = 1383.9583 ANGLE = 3700.3104 DIHED = 5368.2224 1-4 NB = 1772.2110 1-4 EEL = 24336.5482 VDWAALS = 51979.7158 EELEC = -484874.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 354327.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318024.2100 EKtot = 78156.9283 EPtot = -396181.1383 BOND = 1360.2064 ANGLE = 3721.7488 DIHED = 5398.3007 1-4 NB = 1821.8456 1-4 EEL = 24430.6423 VDWAALS = 52044.6376 EELEC = -484958.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 354328.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318023.3828 EKtot = 77941.0192 EPtot = -395964.4020 BOND = 1403.3554 ANGLE = 3694.5544 DIHED = 5395.2693 1-4 NB = 1799.1019 1-4 EEL = 24405.5778 VDWAALS = 52396.0489 EELEC = -485058.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 354329.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318023.4733 EKtot = 78168.2112 EPtot = -396191.6845 BOND = 1348.5294 ANGLE = 3660.7017 DIHED = 5388.1830 1-4 NB = 1778.7285 1-4 EEL = 24391.7916 VDWAALS = 52366.9264 EELEC = -485126.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 354330.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318023.8776 EKtot = 78243.7104 EPtot = -396267.5880 BOND = 1366.8215 ANGLE = 3671.2120 DIHED = 5392.6645 1-4 NB = 1816.2470 1-4 EEL = 24404.1734 VDWAALS = 52252.6894 EELEC = -485171.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 354331.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318023.3869 EKtot = 78177.1057 EPtot = -396200.4927 BOND = 1392.8942 ANGLE = 3704.5998 DIHED = 5409.9144 1-4 NB = 1788.0228 1-4 EEL = 24369.0626 VDWAALS = 52507.1143 EELEC = -485372.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 354332.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318023.8171 EKtot = 78372.1821 EPtot = -396395.9992 BOND = 1395.9553 ANGLE = 3646.1884 DIHED = 5394.5052 1-4 NB = 1774.0056 1-4 EEL = 24400.0192 VDWAALS = 52908.1543 EELEC = -485914.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 354333.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318023.7407 EKtot = 78337.5069 EPtot = -396361.2476 BOND = 1446.5029 ANGLE = 3606.6376 DIHED = 5376.9763 1-4 NB = 1803.0111 1-4 EEL = 24362.8912 VDWAALS = 52109.3316 EELEC = -485066.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 354334.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318023.1277 EKtot = 78261.0451 EPtot = -396284.1728 BOND = 1390.8503 ANGLE = 3747.0498 DIHED = 5367.5407 1-4 NB = 1792.2615 1-4 EEL = 24309.1355 VDWAALS = 52197.4144 EELEC = -485088.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 354335.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318024.0453 EKtot = 78036.9474 EPtot = -396060.9927 BOND = 1395.7594 ANGLE = 3671.5502 DIHED = 5384.7288 1-4 NB = 1794.7196 1-4 EEL = 24352.5107 VDWAALS = 52229.1189 EELEC = -484889.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 354336.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318022.6125 EKtot = 77962.7240 EPtot = -395985.3365 BOND = 1405.6399 ANGLE = 3615.0101 DIHED = 5379.7469 1-4 NB = 1784.5003 1-4 EEL = 24401.5421 VDWAALS = 52302.2256 EELEC = -484874.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 354337.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318023.8281 EKtot = 78194.5067 EPtot = -396218.3349 BOND = 1375.8470 ANGLE = 3719.0943 DIHED = 5426.2232 1-4 NB = 1788.3667 1-4 EEL = 24345.5388 VDWAALS = 52647.1419 EELEC = -485520.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 354338.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318022.6324 EKtot = 77964.4427 EPtot = -395987.0751 BOND = 1412.4887 ANGLE = 3729.7288 DIHED = 5378.7322 1-4 NB = 1759.6503 1-4 EEL = 24371.1618 VDWAALS = 52613.1824 EELEC = -485252.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 354339.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318024.6666 EKtot = 78404.3894 EPtot = -396429.0560 BOND = 1419.4456 ANGLE = 3603.1602 DIHED = 5429.2833 1-4 NB = 1779.0550 1-4 EEL = 24392.1434 VDWAALS = 52258.6362 EELEC = -485310.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3003E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 354340.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318023.5687 EKtot = 78359.5037 EPtot = -396383.0724 BOND = 1379.8429 ANGLE = 3777.9271 DIHED = 5407.6471 1-4 NB = 1788.0080 1-4 EEL = 24302.0602 VDWAALS = 52479.6401 EELEC = -485518.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 354341.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318022.8421 EKtot = 78025.5958 EPtot = -396048.4379 BOND = 1400.1689 ANGLE = 3712.8984 DIHED = 5373.2798 1-4 NB = 1800.0988 1-4 EEL = 24455.8282 VDWAALS = 52998.6349 EELEC = -485789.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 354342.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318023.9011 EKtot = 78264.2873 EPtot = -396288.1883 BOND = 1372.8174 ANGLE = 3719.7095 DIHED = 5408.4418 1-4 NB = 1776.6188 1-4 EEL = 24323.0042 VDWAALS = 53160.1216 EELEC = -486048.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 354343.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318023.0409 EKtot = 77952.8341 EPtot = -395975.8751 BOND = 1343.1811 ANGLE = 3606.0842 DIHED = 5376.2974 1-4 NB = 1776.3063 1-4 EEL = 24391.2496 VDWAALS = 52340.0631 EELEC = -484809.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 354344.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318023.8597 EKtot = 78048.1328 EPtot = -396071.9925 BOND = 1400.2532 ANGLE = 3659.8969 DIHED = 5429.0654 1-4 NB = 1784.6754 1-4 EEL = 24384.1955 VDWAALS = 52251.0479 EELEC = -484981.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 354345.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318022.3274 EKtot = 78215.1069 EPtot = -396237.4344 BOND = 1388.1698 ANGLE = 3658.2260 DIHED = 5351.3339 1-4 NB = 1814.1235 1-4 EEL = 24418.0332 VDWAALS = 53018.7834 EELEC = -485886.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 354346.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318023.1409 EKtot = 78064.0912 EPtot = -396087.2322 BOND = 1363.2026 ANGLE = 3711.7047 DIHED = 5385.0442 1-4 NB = 1767.4861 1-4 EEL = 24386.2113 VDWAALS = 52400.1972 EELEC = -485101.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 354347.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318024.3816 EKtot = 78370.8637 EPtot = -396395.2453 BOND = 1377.4093 ANGLE = 3675.5918 DIHED = 5393.4103 1-4 NB = 1784.6568 1-4 EEL = 24343.7550 VDWAALS = 52230.4749 EELEC = -485200.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 354348.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318023.3866 EKtot = 78001.5522 EPtot = -396024.9388 BOND = 1376.8526 ANGLE = 3673.1216 DIHED = 5368.5343 1-4 NB = 1801.4671 1-4 EEL = 24368.6178 VDWAALS = 52824.9025 EELEC = -485438.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 354349.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318023.7069 EKtot = 78181.7359 EPtot = -396205.4428 BOND = 1372.2934 ANGLE = 3685.8232 DIHED = 5406.5386 1-4 NB = 1769.0334 1-4 EEL = 24352.8896 VDWAALS = 52483.4260 EELEC = -485275.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 354350.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318021.5135 EKtot = 77880.1277 EPtot = -395901.6412 BOND = 1338.6288 ANGLE = 3667.2863 DIHED = 5365.0955 1-4 NB = 1801.8112 1-4 EEL = 24384.3936 VDWAALS = 52382.8259 EELEC = -484841.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 354351.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318020.7603 EKtot = 78165.3131 EPtot = -396186.0734 BOND = 1507.3722 ANGLE = 3662.0641 DIHED = 5396.2188 1-4 NB = 1788.6370 1-4 EEL = 24338.1553 VDWAALS = 52777.5700 EELEC = -485656.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 354352.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318023.0900 EKtot = 78189.9919 EPtot = -396213.0819 BOND = 1390.5238 ANGLE = 3596.8906 DIHED = 5392.9079 1-4 NB = 1820.6347 1-4 EEL = 24439.3238 VDWAALS = 52156.2977 EELEC = -485009.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 354353.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318023.2954 EKtot = 77904.2081 EPtot = -395927.5035 BOND = 1343.1819 ANGLE = 3674.8526 DIHED = 5401.2669 1-4 NB = 1822.4272 1-4 EEL = 24424.1249 VDWAALS = 52584.8838 EELEC = -485178.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 354354.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318023.4832 EKtot = 78267.6058 EPtot = -396291.0891 BOND = 1363.0431 ANGLE = 3690.3493 DIHED = 5370.1817 1-4 NB = 1798.9847 1-4 EEL = 24365.1182 VDWAALS = 52679.2811 EELEC = -485558.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 354355.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318022.7794 EKtot = 78041.7729 EPtot = -396064.5524 BOND = 1437.3791 ANGLE = 3644.0162 DIHED = 5356.5749 1-4 NB = 1797.9108 1-4 EEL = 24368.4897 VDWAALS = 52251.4692 EELEC = -484920.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 354356.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318022.7586 EKtot = 78258.0941 EPtot = -396280.8527 BOND = 1360.1091 ANGLE = 3747.4483 DIHED = 5375.5944 1-4 NB = 1806.9363 1-4 EEL = 24402.1696 VDWAALS = 52576.4841 EELEC = -485549.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6694E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 354357.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318022.8667 EKtot = 78086.1591 EPtot = -396109.0258 BOND = 1431.3903 ANGLE = 3619.0344 DIHED = 5382.8751 1-4 NB = 1794.8360 1-4 EEL = 24378.4092 VDWAALS = 52340.7483 EELEC = -485056.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 354358.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318022.3580 EKtot = 77981.1495 EPtot = -396003.5075 BOND = 1393.2957 ANGLE = 3730.7929 DIHED = 5384.6669 1-4 NB = 1768.7624 1-4 EEL = 24298.7371 VDWAALS = 52094.6435 EELEC = -484674.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 354359.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318022.8303 EKtot = 78053.8687 EPtot = -396076.6990 BOND = 1369.3667 ANGLE = 3718.9810 DIHED = 5345.3022 1-4 NB = 1764.1196 1-4 EEL = 24260.0718 VDWAALS = 52287.6314 EELEC = -484822.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 354360.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318023.9950 EKtot = 78068.6205 EPtot = -396092.6154 BOND = 1378.1149 ANGLE = 3689.6960 DIHED = 5396.0756 1-4 NB = 1786.4024 1-4 EEL = 24398.6699 VDWAALS = 52431.9765 EELEC = -485173.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 354361.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318023.7904 EKtot = 78162.7233 EPtot = -396186.5137 BOND = 1412.2878 ANGLE = 3697.7523 DIHED = 5386.1101 1-4 NB = 1783.6226 1-4 EEL = 24302.7561 VDWAALS = 51941.5703 EELEC = -484710.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 354362.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318024.3637 EKtot = 77912.7323 EPtot = -395937.0959 BOND = 1399.9323 ANGLE = 3638.4589 DIHED = 5363.9736 1-4 NB = 1793.2828 1-4 EEL = 24406.5999 VDWAALS = 52864.1762 EELEC = -485403.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 354363.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318023.1317 EKtot = 78396.7920 EPtot = -396419.9237 BOND = 1392.7224 ANGLE = 3724.5817 DIHED = 5377.8801 1-4 NB = 1784.1267 1-4 EEL = 24349.7341 VDWAALS = 52890.4788 EELEC = -485939.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 354364.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318023.1349 EKtot = 77920.7506 EPtot = -395943.8856 BOND = 1379.5025 ANGLE = 3707.4038 DIHED = 5346.2353 1-4 NB = 1785.1744 1-4 EEL = 24386.4156 VDWAALS = 52359.8538 EELEC = -484908.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 354365.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318022.3629 EKtot = 77869.0790 EPtot = -395891.4418 BOND = 1425.9030 ANGLE = 3674.7138 DIHED = 5423.0845 1-4 NB = 1810.2762 1-4 EEL = 24371.4984 VDWAALS = 52532.9836 EELEC = -485129.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 354366.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318024.1408 EKtot = 77935.6537 EPtot = -395959.7944 BOND = 1382.4433 ANGLE = 3729.5663 DIHED = 5374.4876 1-4 NB = 1776.8039 1-4 EEL = 24333.6125 VDWAALS = 51955.6881 EELEC = -484512.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 354367.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318023.3518 EKtot = 78297.2536 EPtot = -396320.6054 BOND = 1425.4506 ANGLE = 3673.2724 DIHED = 5358.1027 1-4 NB = 1793.4661 1-4 EEL = 24339.0996 VDWAALS = 52378.8675 EELEC = -485288.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 354368.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318023.9272 EKtot = 78387.7655 EPtot = -396411.6926 BOND = 1352.8067 ANGLE = 3672.5137 DIHED = 5407.4046 1-4 NB = 1790.3572 1-4 EEL = 24369.3720 VDWAALS = 52933.3868 EELEC = -485937.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 354369.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318023.9055 EKtot = 78159.4934 EPtot = -396183.3989 BOND = 1325.4064 ANGLE = 3681.7090 DIHED = 5383.8206 1-4 NB = 1803.1075 1-4 EEL = 24373.7181 VDWAALS = 52001.0743 EELEC = -484752.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 354370.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318023.1374 EKtot = 78392.9902 EPtot = -396416.1276 BOND = 1430.7689 ANGLE = 3639.6073 DIHED = 5385.6190 1-4 NB = 1787.7579 1-4 EEL = 24363.3258 VDWAALS = 53052.9334 EELEC = -486076.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 354371.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318023.0427 EKtot = 78001.9050 EPtot = -396024.9477 BOND = 1394.2332 ANGLE = 3652.6308 DIHED = 5395.2379 1-4 NB = 1812.7044 1-4 EEL = 24378.6528 VDWAALS = 51983.0309 EELEC = -484641.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 354372.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318023.6278 EKtot = 78059.4062 EPtot = -396083.0339 BOND = 1395.4889 ANGLE = 3623.5433 DIHED = 5365.6980 1-4 NB = 1801.2685 1-4 EEL = 24421.8221 VDWAALS = 52719.7460 EELEC = -485410.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 354373.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318024.5018 EKtot = 78283.9749 EPtot = -396308.4767 BOND = 1352.6924 ANGLE = 3721.6077 DIHED = 5396.5491 1-4 NB = 1784.0676 1-4 EEL = 24345.0562 VDWAALS = 51921.2194 EELEC = -484829.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 354374.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318023.3559 EKtot = 78016.4512 EPtot = -396039.8072 BOND = 1439.1153 ANGLE = 3736.0388 DIHED = 5366.4674 1-4 NB = 1792.4034 1-4 EEL = 24296.3851 VDWAALS = 52456.1209 EELEC = -485126.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 354375.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318021.7052 EKtot = 77972.1404 EPtot = -395993.8456 BOND = 1390.1101 ANGLE = 3797.1492 DIHED = 5344.8421 1-4 NB = 1797.5709 1-4 EEL = 24369.3825 VDWAALS = 52257.3146 EELEC = -484950.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 354376.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318024.0801 EKtot = 77988.8921 EPtot = -396012.9721 BOND = 1382.7194 ANGLE = 3701.0156 DIHED = 5422.7729 1-4 NB = 1786.1375 1-4 EEL = 24379.0396 VDWAALS = 52288.6734 EELEC = -484973.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 354377.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318023.9250 EKtot = 78198.3865 EPtot = -396222.3115 BOND = 1393.7866 ANGLE = 3677.3295 DIHED = 5411.4824 1-4 NB = 1790.4621 1-4 EEL = 24409.5046 VDWAALS = 52490.9738 EELEC = -485395.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 354378.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318024.5779 EKtot = 78089.1855 EPtot = -396113.7634 BOND = 1371.6219 ANGLE = 3684.6211 DIHED = 5419.7997 1-4 NB = 1774.2373 1-4 EEL = 24370.8416 VDWAALS = 52039.7679 EELEC = -484774.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 354379.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318024.6301 EKtot = 78114.9508 EPtot = -396139.5810 BOND = 1356.8434 ANGLE = 3675.4305 DIHED = 5410.3355 1-4 NB = 1787.0438 1-4 EEL = 24423.7263 VDWAALS = 51834.5580 EELEC = -484627.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 354380.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318023.2542 EKtot = 78176.3458 EPtot = -396199.5999 BOND = 1400.2669 ANGLE = 3704.1865 DIHED = 5431.7346 1-4 NB = 1767.5153 1-4 EEL = 24376.3003 VDWAALS = 52331.4461 EELEC = -485211.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 354381.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318023.8095 EKtot = 78190.1736 EPtot = -396213.9832 BOND = 1377.3052 ANGLE = 3704.0313 DIHED = 5373.6175 1-4 NB = 1791.4013 1-4 EEL = 24388.5885 VDWAALS = 52547.4602 EELEC = -485396.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 354382.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318022.6509 EKtot = 77986.0868 EPtot = -396008.7377 BOND = 1385.5453 ANGLE = 3714.1332 DIHED = 5370.0900 1-4 NB = 1788.2822 1-4 EEL = 24326.2380 VDWAALS = 52022.5299 EELEC = -484615.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2539E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 354383.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318022.8463 EKtot = 78330.7249 EPtot = -396353.5713 BOND = 1384.3759 ANGLE = 3658.2155 DIHED = 5381.4359 1-4 NB = 1797.6656 1-4 EEL = 24319.4906 VDWAALS = 53023.8682 EELEC = -485918.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 354384.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318023.8562 EKtot = 78339.8629 EPtot = -396363.7191 BOND = 1371.9211 ANGLE = 3603.3482 DIHED = 5353.7865 1-4 NB = 1788.2623 1-4 EEL = 24386.6491 VDWAALS = 52576.1737 EELEC = -485443.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 354385.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318023.4008 EKtot = 78157.2903 EPtot = -396180.6911 BOND = 1424.4261 ANGLE = 3702.0450 DIHED = 5356.9781 1-4 NB = 1781.9444 1-4 EEL = 24356.6264 VDWAALS = 52616.5558 EELEC = -485419.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 354386.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318022.7350 EKtot = 78143.7952 EPtot = -396166.5302 BOND = 1418.1445 ANGLE = 3657.1275 DIHED = 5379.0680 1-4 NB = 1763.2310 1-4 EEL = 24394.0790 VDWAALS = 52574.0364 EELEC = -485352.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 354387.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318024.3110 EKtot = 78315.9676 EPtot = -396340.2785 BOND = 1391.0880 ANGLE = 3697.3988 DIHED = 5370.3118 1-4 NB = 1796.0594 1-4 EEL = 24386.8421 VDWAALS = 52067.1775 EELEC = -485049.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 354388.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318024.5166 EKtot = 78059.7111 EPtot = -396084.2277 BOND = 1391.4872 ANGLE = 3718.7977 DIHED = 5375.9565 1-4 NB = 1763.3835 1-4 EEL = 24370.2626 VDWAALS = 52344.8595 EELEC = -485048.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 354389.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318023.6245 EKtot = 77922.9074 EPtot = -395946.5319 BOND = 1378.6637 ANGLE = 3717.9244 DIHED = 5370.1701 1-4 NB = 1813.7221 1-4 EEL = 24311.4102 VDWAALS = 52951.7223 EELEC = -485490.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 354390.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318021.7366 EKtot = 78224.7964 EPtot = -396246.5330 BOND = 1403.1964 ANGLE = 3732.6054 DIHED = 5399.2556 1-4 NB = 1783.6364 1-4 EEL = 24373.4302 VDWAALS = 52406.6986 EELEC = -485345.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 354391.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318023.2414 EKtot = 78351.9140 EPtot = -396375.1554 BOND = 1406.9732 ANGLE = 3730.8843 DIHED = 5398.8001 1-4 NB = 1778.4163 1-4 EEL = 24290.8152 VDWAALS = 52334.0356 EELEC = -485315.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 354392.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318022.8748 EKtot = 78239.9247 EPtot = -396262.7995 BOND = 1421.0850 ANGLE = 3727.9290 DIHED = 5380.6371 1-4 NB = 1760.0265 1-4 EEL = 24263.1656 VDWAALS = 52235.2019 EELEC = -485050.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 354393.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318023.7311 EKtot = 78194.4367 EPtot = -396218.1678 BOND = 1381.0575 ANGLE = 3702.8393 DIHED = 5361.3175 1-4 NB = 1789.6220 1-4 EEL = 24343.9985 VDWAALS = 52393.5675 EELEC = -485190.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 354394.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318022.8030 EKtot = 77992.2305 EPtot = -396015.0335 BOND = 1385.9232 ANGLE = 3789.1395 DIHED = 5354.1261 1-4 NB = 1781.9219 1-4 EEL = 24283.0925 VDWAALS = 51969.2713 EELEC = -484578.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 354395.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318023.1150 EKtot = 78220.9545 EPtot = -396244.0694 BOND = 1386.3857 ANGLE = 3690.5394 DIHED = 5394.9290 1-4 NB = 1773.1650 1-4 EEL = 24367.5230 VDWAALS = 52025.0181 EELEC = -484881.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 354396.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318022.0331 EKtot = 78004.0854 EPtot = -396026.1185 BOND = 1380.0848 ANGLE = 3728.1033 DIHED = 5400.1844 1-4 NB = 1809.9082 1-4 EEL = 24297.3365 VDWAALS = 52302.4133 EELEC = -484944.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 354397.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318023.7756 EKtot = 78416.9932 EPtot = -396440.7688 BOND = 1390.9868 ANGLE = 3638.5822 DIHED = 5351.8123 1-4 NB = 1782.8331 1-4 EEL = 24265.3228 VDWAALS = 52321.9131 EELEC = -485192.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 354398.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318023.4658 EKtot = 78148.6145 EPtot = -396172.0803 BOND = 1377.8638 ANGLE = 3695.9119 DIHED = 5378.2297 1-4 NB = 1775.5518 1-4 EEL = 24302.5163 VDWAALS = 52163.6927 EELEC = -484865.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 354399.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318022.6967 EKtot = 78094.3905 EPtot = -396117.0872 BOND = 1348.6362 ANGLE = 3702.9856 DIHED = 5430.5913 1-4 NB = 1778.8399 1-4 EEL = 24367.0466 VDWAALS = 52600.7002 EELEC = -485345.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 354400.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318023.9012 EKtot = 78100.5563 EPtot = -396124.4575 BOND = 1392.5729 ANGLE = 3683.9783 DIHED = 5391.1836 1-4 NB = 1775.0710 1-4 EEL = 24413.4520 VDWAALS = 52700.6629 EELEC = -485481.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 354401.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318023.4670 EKtot = 78213.9006 EPtot = -396237.3676 BOND = 1416.5494 ANGLE = 3707.9391 DIHED = 5362.9386 1-4 NB = 1801.5304 1-4 EEL = 24349.1867 VDWAALS = 52838.7727 EELEC = -485714.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 354402.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318023.6909 EKtot = 78167.9022 EPtot = -396191.5932 BOND = 1417.7640 ANGLE = 3617.3320 DIHED = 5394.3567 1-4 NB = 1836.5897 1-4 EEL = 24416.7324 VDWAALS = 52459.3544 EELEC = -485333.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 354403.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318022.7716 EKtot = 77991.0190 EPtot = -396013.7906 BOND = 1336.2570 ANGLE = 3786.8773 DIHED = 5397.5185 1-4 NB = 1817.8628 1-4 EEL = 24348.0097 VDWAALS = 52713.7694 EELEC = -485414.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7071E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 354404.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318023.6039 EKtot = 78094.5840 EPtot = -396118.1879 BOND = 1387.4038 ANGLE = 3761.0625 DIHED = 5389.8476 1-4 NB = 1818.4069 1-4 EEL = 24392.9600 VDWAALS = 52056.3015 EELEC = -484924.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3237E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 354405.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318024.9358 EKtot = 78405.3597 EPtot = -396430.2954 BOND = 1403.0615 ANGLE = 3597.5536 DIHED = 5390.4254 1-4 NB = 1806.4125 1-4 EEL = 24400.9009 VDWAALS = 52110.8852 EELEC = -485139.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 354406.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318021.2140 EKtot = 77797.0982 EPtot = -395818.3122 BOND = 1404.0309 ANGLE = 3718.4935 DIHED = 5378.8452 1-4 NB = 1801.5479 1-4 EEL = 24333.2278 VDWAALS = 52559.0330 EELEC = -485013.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 354407.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318024.3574 EKtot = 77940.1144 EPtot = -395964.4718 BOND = 1405.7117 ANGLE = 3699.9605 DIHED = 5402.9140 1-4 NB = 1800.8428 1-4 EEL = 24383.7930 VDWAALS = 52661.2900 EELEC = -485318.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 354408.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318023.8648 EKtot = 78176.7084 EPtot = -396200.5733 BOND = 1396.8832 ANGLE = 3767.5872 DIHED = 5396.8580 1-4 NB = 1788.8248 1-4 EEL = 24353.9247 VDWAALS = 52165.7325 EELEC = -485070.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 354409.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318023.2705 EKtot = 78111.1659 EPtot = -396134.4364 BOND = 1437.1102 ANGLE = 3694.2230 DIHED = 5358.8087 1-4 NB = 1794.5317 1-4 EEL = 24361.8402 VDWAALS = 52411.6908 EELEC = -485192.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 354410.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318023.4874 EKtot = 78314.8599 EPtot = -396338.3473 BOND = 1383.9388 ANGLE = 3700.9648 DIHED = 5368.6398 1-4 NB = 1813.3307 1-4 EEL = 24416.7502 VDWAALS = 52725.7533 EELEC = -485747.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 354411.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318024.4088 EKtot = 78541.4373 EPtot = -396565.8461 BOND = 1418.5177 ANGLE = 3709.1762 DIHED = 5350.7004 1-4 NB = 1803.2847 1-4 EEL = 24346.9393 VDWAALS = 52741.1157 EELEC = -485935.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 354412.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318024.6531 EKtot = 78219.8682 EPtot = -396244.5213 BOND = 1436.9277 ANGLE = 3649.8078 DIHED = 5392.6531 1-4 NB = 1784.1481 1-4 EEL = 24375.3168 VDWAALS = 52946.4858 EELEC = -485829.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4176E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 354413.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318023.6930 EKtot = 78165.1030 EPtot = -396188.7961 BOND = 1430.6955 ANGLE = 3817.1439 DIHED = 5346.5075 1-4 NB = 1792.7287 1-4 EEL = 24338.0160 VDWAALS = 52464.0228 EELEC = -485377.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 354414.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318024.8843 EKtot = 78121.0322 EPtot = -396145.9166 BOND = 1390.7398 ANGLE = 3650.6811 DIHED = 5411.5870 1-4 NB = 1797.7287 1-4 EEL = 24394.9349 VDWAALS = 52625.1875 EELEC = -485416.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 354415.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318025.0741 EKtot = 78325.6543 EPtot = -396350.7284 BOND = 1394.9167 ANGLE = 3776.9645 DIHED = 5397.0516 1-4 NB = 1776.2038 1-4 EEL = 24315.5312 VDWAALS = 52690.9630 EELEC = -485702.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 354416.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318024.8438 EKtot = 78123.6190 EPtot = -396148.4628 BOND = 1413.5417 ANGLE = 3679.0224 DIHED = 5401.1115 1-4 NB = 1823.1480 1-4 EEL = 24415.2915 VDWAALS = 52290.9874 EELEC = -485171.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 354417.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318022.6524 EKtot = 78002.2402 EPtot = -396024.8926 BOND = 1401.6187 ANGLE = 3725.9904 DIHED = 5325.2922 1-4 NB = 1787.4873 1-4 EEL = 24351.4873 VDWAALS = 52097.5832 EELEC = -484714.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 354418.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318023.5406 EKtot = 78275.8307 EPtot = -396299.3713 BOND = 1394.0396 ANGLE = 3703.7671 DIHED = 5358.7246 1-4 NB = 1800.2342 1-4 EEL = 24311.2646 VDWAALS = 52707.2789 EELEC = -485574.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 354419.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318025.4297 EKtot = 78429.8505 EPtot = -396455.2801 BOND = 1399.3368 ANGLE = 3645.6292 DIHED = 5380.9492 1-4 NB = 1810.8843 1-4 EEL = 24377.0506 VDWAALS = 51800.7290 EELEC = -484869.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 354420.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318021.1206 EKtot = 78263.1621 EPtot = -396284.2826 BOND = 1377.3192 ANGLE = 3733.2568 DIHED = 5388.2502 1-4 NB = 1786.2199 1-4 EEL = 24348.7489 VDWAALS = 52424.4741 EELEC = -485342.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 354421.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318023.9706 EKtot = 78261.2328 EPtot = -396285.2034 BOND = 1370.7759 ANGLE = 3755.8484 DIHED = 5391.8111 1-4 NB = 1783.3848 1-4 EEL = 24391.6877 VDWAALS = 52683.7162 EELEC = -485662.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 354422.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318022.4052 EKtot = 78060.3457 EPtot = -396082.7509 BOND = 1449.3842 ANGLE = 3685.1620 DIHED = 5393.8430 1-4 NB = 1775.4738 1-4 EEL = 24303.6101 VDWAALS = 52947.1054 EELEC = -485637.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 354423.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318022.8870 EKtot = 78026.8133 EPtot = -396049.7003 BOND = 1403.0800 ANGLE = 3754.5697 DIHED = 5376.4488 1-4 NB = 1788.1382 1-4 EEL = 24351.0408 VDWAALS = 52229.7148 EELEC = -484952.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 354424.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318021.7762 EKtot = 77728.2467 EPtot = -395750.0230 BOND = 1414.1273 ANGLE = 3743.2141 DIHED = 5420.6639 1-4 NB = 1781.3673 1-4 EEL = 24367.3849 VDWAALS = 52574.2409 EELEC = -485051.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 354425.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318022.8110 EKtot = 78195.9930 EPtot = -396218.8039 BOND = 1393.6642 ANGLE = 3723.3443 DIHED = 5432.2367 1-4 NB = 1813.5182 1-4 EEL = 24418.4292 VDWAALS = 52943.5562 EELEC = -485943.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 354426.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318023.7280 EKtot = 78152.0993 EPtot = -396175.8272 BOND = 1453.8795 ANGLE = 3682.2969 DIHED = 5373.3142 1-4 NB = 1783.0018 1-4 EEL = 24382.7404 VDWAALS = 52099.3255 EELEC = -484950.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 354427.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318022.5576 EKtot = 77947.6803 EPtot = -395970.2380 BOND = 1404.4849 ANGLE = 3698.8797 DIHED = 5372.6724 1-4 NB = 1819.7290 1-4 EEL = 24454.3452 VDWAALS = 52200.8965 EELEC = -484921.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 354428.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318022.0817 EKtot = 78197.5848 EPtot = -396219.6664 BOND = 1410.8852 ANGLE = 3741.4812 DIHED = 5437.8888 1-4 NB = 1797.6924 1-4 EEL = 24367.6660 VDWAALS = 52845.9354 EELEC = -485821.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 354429.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318025.6448 EKtot = 78256.3881 EPtot = -396282.0329 BOND = 1397.3899 ANGLE = 3744.7760 DIHED = 5403.3658 1-4 NB = 1812.5088 1-4 EEL = 24374.9398 VDWAALS = 51967.5814 EELEC = -484982.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 354430.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318024.6393 EKtot = 78346.7858 EPtot = -396371.4251 BOND = 1356.8254 ANGLE = 3821.2184 DIHED = 5421.7710 1-4 NB = 1797.5118 1-4 EEL = 24363.9745 VDWAALS = 52362.2010 EELEC = -485494.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 354431.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318022.8290 EKtot = 78165.8642 EPtot = -396188.6932 BOND = 1430.8576 ANGLE = 3696.4708 DIHED = 5368.0961 1-4 NB = 1770.2938 1-4 EEL = 24341.6060 VDWAALS = 52071.8906 EELEC = -484867.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 354432.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318022.6963 EKtot = 78102.6428 EPtot = -396125.3391 BOND = 1402.0265 ANGLE = 3790.6969 DIHED = 5376.1232 1-4 NB = 1797.2611 1-4 EEL = 24379.2841 VDWAALS = 52556.1423 EELEC = -485426.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 354433.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318021.9327 EKtot = 78161.8116 EPtot = -396183.7443 BOND = 1352.2686 ANGLE = 3761.4825 DIHED = 5406.0675 1-4 NB = 1795.4458 1-4 EEL = 24380.9194 VDWAALS = 52773.0918 EELEC = -485653.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 354434.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318023.6454 EKtot = 77970.6135 EPtot = -395994.2589 BOND = 1458.5868 ANGLE = 3663.4035 DIHED = 5383.6165 1-4 NB = 1787.2964 1-4 EEL = 24318.3720 VDWAALS = 51642.9830 EELEC = -484248.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 354435.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318022.8709 EKtot = 78052.9626 EPtot = -396075.8334 BOND = 1400.4077 ANGLE = 3701.3928 DIHED = 5402.1939 1-4 NB = 1791.6468 1-4 EEL = 24355.0346 VDWAALS = 52466.7900 EELEC = -485193.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 354436.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318021.1829 EKtot = 77945.9846 EPtot = -395967.1675 BOND = 1387.6994 ANGLE = 3787.0950 DIHED = 5372.9009 1-4 NB = 1801.4826 1-4 EEL = 24450.6361 VDWAALS = 52461.9217 EELEC = -485228.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 354437.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318023.1649 EKtot = 78145.5898 EPtot = -396168.7547 BOND = 1411.6019 ANGLE = 3745.4433 DIHED = 5405.6559 1-4 NB = 1771.8152 1-4 EEL = 24402.7096 VDWAALS = 52389.6506 EELEC = -485295.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 354438.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318022.5862 EKtot = 77909.8131 EPtot = -395932.3993 BOND = 1417.9355 ANGLE = 3657.8246 DIHED = 5439.1622 1-4 NB = 1804.4460 1-4 EEL = 24426.4563 VDWAALS = 52153.4782 EELEC = -484831.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 354439.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318021.6098 EKtot = 78002.9558 EPtot = -396024.5655 BOND = 1430.6830 ANGLE = 3692.9368 DIHED = 5378.9226 1-4 NB = 1758.0861 1-4 EEL = 24344.5258 VDWAALS = 52679.9582 EELEC = -485309.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 354440.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318022.1581 EKtot = 78230.5463 EPtot = -396252.7045 BOND = 1372.6824 ANGLE = 3754.5829 DIHED = 5403.2797 1-4 NB = 1800.6490 1-4 EEL = 24329.9480 VDWAALS = 52462.9159 EELEC = -485376.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 354441.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318022.9494 EKtot = 78394.5820 EPtot = -396417.5314 BOND = 1349.2468 ANGLE = 3710.3599 DIHED = 5378.4146 1-4 NB = 1814.2031 1-4 EEL = 24384.9553 VDWAALS = 52699.2316 EELEC = -485753.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 354442.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318022.1257 EKtot = 78120.9554 EPtot = -396143.0811 BOND = 1413.2356 ANGLE = 3711.6954 DIHED = 5408.9993 1-4 NB = 1794.7140 1-4 EEL = 24338.9861 VDWAALS = 52672.6472 EELEC = -485483.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 354443.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318022.2226 EKtot = 77771.8196 EPtot = -395794.0423 BOND = 1387.8502 ANGLE = 3705.6476 DIHED = 5416.6539 1-4 NB = 1804.1656 1-4 EEL = 24361.8514 VDWAALS = 52130.3150 EELEC = -484600.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 354444.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318023.3075 EKtot = 78326.7926 EPtot = -396350.1001 BOND = 1392.9810 ANGLE = 3688.1994 DIHED = 5417.5649 1-4 NB = 1794.2633 1-4 EEL = 24371.5065 VDWAALS = 52731.1994 EELEC = -485745.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 354445.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318022.8269 EKtot = 77937.6764 EPtot = -395960.5033 BOND = 1405.1082 ANGLE = 3675.5418 DIHED = 5364.6656 1-4 NB = 1778.0183 1-4 EEL = 24326.7565 VDWAALS = 52455.3239 EELEC = -484965.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 354446.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318023.6856 EKtot = 78325.2336 EPtot = -396348.9192 BOND = 1407.3316 ANGLE = 3647.9111 DIHED = 5372.0860 1-4 NB = 1795.5810 1-4 EEL = 24348.4156 VDWAALS = 53177.0532 EELEC = -486097.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 354447.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318022.2936 EKtot = 78192.7585 EPtot = -396215.0520 BOND = 1419.4824 ANGLE = 3736.2465 DIHED = 5357.2179 1-4 NB = 1778.2352 1-4 EEL = 24413.9761 VDWAALS = 52174.9058 EELEC = -485095.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 354448.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318022.0523 EKtot = 78243.5112 EPtot = -396265.5634 BOND = 1380.8330 ANGLE = 3805.2934 DIHED = 5360.9229 1-4 NB = 1804.0484 1-4 EEL = 24410.7899 VDWAALS = 52127.2781 EELEC = -485154.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 354449.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318021.1356 EKtot = 78084.5216 EPtot = -396105.6572 BOND = 1417.0194 ANGLE = 3711.8797 DIHED = 5380.3120 1-4 NB = 1807.5626 1-4 EEL = 24352.3919 VDWAALS = 52634.9086 EELEC = -485409.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6169E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 354450.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318021.4166 EKtot = 78008.9606 EPtot = -396030.3772 BOND = 1368.9841 ANGLE = 3757.5207 DIHED = 5415.1481 1-4 NB = 1780.7676 1-4 EEL = 24316.4223 VDWAALS = 52739.9815 EELEC = -485409.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 354451.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318021.9249 EKtot = 78338.3851 EPtot = -396360.3100 BOND = 1396.3732 ANGLE = 3699.7307 DIHED = 5410.3972 1-4 NB = 1793.8717 1-4 EEL = 24458.1472 VDWAALS = 52413.2438 EELEC = -485532.0740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 354452.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318022.3695 EKtot = 78175.3965 EPtot = -396197.7660 BOND = 1408.8517 ANGLE = 3701.2753 DIHED = 5368.8839 1-4 NB = 1802.4919 1-4 EEL = 24400.3138 VDWAALS = 52354.4226 EELEC = -485234.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 354453.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318021.8662 EKtot = 78075.7726 EPtot = -396097.6388 BOND = 1404.5387 ANGLE = 3657.4785 DIHED = 5370.9540 1-4 NB = 1802.4018 1-4 EEL = 24399.6958 VDWAALS = 52582.0084 EELEC = -485314.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 354454.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318022.4560 EKtot = 78309.4686 EPtot = -396331.9246 BOND = 1386.2008 ANGLE = 3686.6297 DIHED = 5358.8552 1-4 NB = 1819.8569 1-4 EEL = 24388.8169 VDWAALS = 52873.0121 EELEC = -485845.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7051E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 354455.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318022.6070 EKtot = 77998.1298 EPtot = -396020.7367 BOND = 1364.7444 ANGLE = 3769.5493 DIHED = 5343.2418 1-4 NB = 1803.1233 1-4 EEL = 24355.1075 VDWAALS = 52690.7543 EELEC = -485347.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 354456.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318022.9206 EKtot = 78202.9016 EPtot = -396225.8221 BOND = 1372.2200 ANGLE = 3703.9589 DIHED = 5343.0074 1-4 NB = 1800.3863 1-4 EEL = 24365.1587 VDWAALS = 52197.7866 EELEC = -485008.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 354457.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318021.8039 EKtot = 78249.1130 EPtot = -396270.9170 BOND = 1406.5594 ANGLE = 3723.3557 DIHED = 5390.7000 1-4 NB = 1784.3934 1-4 EEL = 24281.3208 VDWAALS = 52627.0661 EELEC = -485484.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 354458.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318023.6659 EKtot = 77922.4268 EPtot = -395946.0928 BOND = 1382.9724 ANGLE = 3779.4783 DIHED = 5406.0394 1-4 NB = 1781.0513 1-4 EEL = 24379.9117 VDWAALS = 52335.8848 EELEC = -485011.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 354459.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318022.0001 EKtot = 77935.4148 EPtot = -395957.4149 BOND = 1449.8067 ANGLE = 3761.4787 DIHED = 5452.2675 1-4 NB = 1796.8074 1-4 EEL = 24332.6160 VDWAALS = 52226.2401 EELEC = -484976.6314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 354460.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318024.1613 EKtot = 78293.6186 EPtot = -396317.7799 BOND = 1402.7669 ANGLE = 3686.2836 DIHED = 5408.8205 1-4 NB = 1781.6183 1-4 EEL = 24401.6548 VDWAALS = 52844.6134 EELEC = -485843.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 354461.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318021.8319 EKtot = 77886.9951 EPtot = -395908.8270 BOND = 1401.0361 ANGLE = 3728.9601 DIHED = 5399.2027 1-4 NB = 1761.2648 1-4 EEL = 24374.3166 VDWAALS = 52301.5666 EELEC = -484875.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 354462.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.7504 EKtot = 78226.1346 EPtot = -396249.8849 BOND = 1435.8842 ANGLE = 3774.5861 DIHED = 5375.6942 1-4 NB = 1762.0370 1-4 EEL = 24332.5210 VDWAALS = 52119.2927 EELEC = -485049.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 354463.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318023.2148 EKtot = 77957.5124 EPtot = -395980.7273 BOND = 1451.1624 ANGLE = 3697.0712 DIHED = 5381.5409 1-4 NB = 1755.1034 1-4 EEL = 24320.4899 VDWAALS = 52381.7425 EELEC = -484967.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 354464.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318022.4967 EKtot = 77830.5176 EPtot = -395853.0143 BOND = 1407.5923 ANGLE = 3670.2057 DIHED = 5401.1868 1-4 NB = 1778.9239 1-4 EEL = 24357.6008 VDWAALS = 51365.2224 EELEC = -483833.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 354465.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318023.4856 EKtot = 78047.9792 EPtot = -396071.4649 BOND = 1395.2063 ANGLE = 3743.4186 DIHED = 5387.6200 1-4 NB = 1768.7650 1-4 EEL = 24353.3294 VDWAALS = 51800.7343 EELEC = -484520.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 354466.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318022.6919 EKtot = 78244.3492 EPtot = -396267.0411 BOND = 1447.3507 ANGLE = 3718.7308 DIHED = 5386.0344 1-4 NB = 1785.1126 1-4 EEL = 24312.3959 VDWAALS = 52548.0362 EELEC = -485464.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 354467.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318024.4725 EKtot = 78241.5115 EPtot = -396265.9839 BOND = 1385.0027 ANGLE = 3752.1935 DIHED = 5371.1740 1-4 NB = 1759.9305 1-4 EEL = 24293.9962 VDWAALS = 52232.6383 EELEC = -485060.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 354468.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318023.6009 EKtot = 78147.0700 EPtot = -396170.6709 BOND = 1383.9648 ANGLE = 3757.3818 DIHED = 5372.6037 1-4 NB = 1801.3856 1-4 EEL = 24344.2586 VDWAALS = 52538.1289 EELEC = -485368.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 354469.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318024.5107 EKtot = 78108.5935 EPtot = -396133.1042 BOND = 1434.9569 ANGLE = 3684.9319 DIHED = 5367.8223 1-4 NB = 1783.4425 1-4 EEL = 24387.2690 VDWAALS = 52122.7525 EELEC = -484914.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 354470.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318024.9118 EKtot = 78078.8192 EPtot = -396103.7310 BOND = 1347.8921 ANGLE = 3705.9090 DIHED = 5392.0193 1-4 NB = 1797.2877 1-4 EEL = 24367.3597 VDWAALS = 52163.1098 EELEC = -484877.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 354471.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318023.0001 EKtot = 78099.4298 EPtot = -396122.4300 BOND = 1425.5282 ANGLE = 3719.0194 DIHED = 5356.7359 1-4 NB = 1772.4903 1-4 EEL = 24284.0305 VDWAALS = 52343.6569 EELEC = -485023.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 354472.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318023.6703 EKtot = 78323.1013 EPtot = -396346.7716 BOND = 1414.6696 ANGLE = 3654.0007 DIHED = 5353.9780 1-4 NB = 1793.7911 1-4 EEL = 24366.7761 VDWAALS = 52906.8789 EELEC = -485836.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-09 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 354473.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318024.0856 EKtot = 78239.4843 EPtot = -396263.5699 BOND = 1441.6094 ANGLE = 3614.1762 DIHED = 5418.4436 1-4 NB = 1810.1180 1-4 EEL = 24339.0917 VDWAALS = 52301.1153 EELEC = -485188.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 354474.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318024.9653 EKtot = 78097.3690 EPtot = -396122.3343 BOND = 1396.2996 ANGLE = 3646.7260 DIHED = 5393.8000 1-4 NB = 1791.3922 1-4 EEL = 24374.4292 VDWAALS = 51880.9032 EELEC = -484605.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 354475.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318022.7701 EKtot = 78085.0516 EPtot = -396107.8216 BOND = 1398.4742 ANGLE = 3649.5479 DIHED = 5425.0143 1-4 NB = 1803.1298 1-4 EEL = 24345.7335 VDWAALS = 52822.1972 EELEC = -485551.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 354476.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318023.8680 EKtot = 78262.1296 EPtot = -396285.9976 BOND = 1382.7394 ANGLE = 3703.1908 DIHED = 5365.4970 1-4 NB = 1787.7321 1-4 EEL = 24340.7025 VDWAALS = 52468.5420 EELEC = -485334.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 354477.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318023.1870 EKtot = 78123.4492 EPtot = -396146.6362 BOND = 1395.2491 ANGLE = 3655.8909 DIHED = 5357.9141 1-4 NB = 1780.3865 1-4 EEL = 24384.5973 VDWAALS = 52717.7975 EELEC = -485438.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 354478.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318022.1522 EKtot = 77897.7981 EPtot = -395919.9504 BOND = 1352.8275 ANGLE = 3654.3243 DIHED = 5375.3427 1-4 NB = 1805.7090 1-4 EEL = 24459.9833 VDWAALS = 51945.2836 EELEC = -484513.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 354479.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318022.0251 EKtot = 78189.5969 EPtot = -396211.6221 BOND = 1397.4833 ANGLE = 3725.5443 DIHED = 5334.0104 1-4 NB = 1818.8304 1-4 EEL = 24327.7640 VDWAALS = 52288.3395 EELEC = -485103.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 354480.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318021.3657 EKtot = 77708.3439 EPtot = -395729.7096 BOND = 1377.7274 ANGLE = 3716.0173 DIHED = 5383.6670 1-4 NB = 1798.2217 1-4 EEL = 24278.1893 VDWAALS = 52512.4114 EELEC = -484795.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 354481.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318023.0174 EKtot = 78401.4442 EPtot = -396424.4616 BOND = 1381.2233 ANGLE = 3727.0574 DIHED = 5403.0664 1-4 NB = 1799.4171 1-4 EEL = 24363.6570 VDWAALS = 52619.9202 EELEC = -485718.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 354482.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318021.4664 EKtot = 78475.0327 EPtot = -396496.4991 BOND = 1407.4585 ANGLE = 3672.2543 DIHED = 5383.5812 1-4 NB = 1778.0827 1-4 EEL = 24317.7894 VDWAALS = 52371.8343 EELEC = -485427.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 354483.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318022.4092 EKtot = 78155.4602 EPtot = -396177.8695 BOND = 1404.3238 ANGLE = 3691.5763 DIHED = 5362.8023 1-4 NB = 1795.1767 1-4 EEL = 24342.8167 VDWAALS = 52128.3114 EELEC = -484902.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 354484.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318022.6843 EKtot = 78033.5453 EPtot = -396056.2296 BOND = 1399.9899 ANGLE = 3758.6755 DIHED = 5374.9514 1-4 NB = 1776.0347 1-4 EEL = 24317.1019 VDWAALS = 52504.7198 EELEC = -485187.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 354485.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318022.8413 EKtot = 78014.5248 EPtot = -396037.3661 BOND = 1436.9446 ANGLE = 3680.3060 DIHED = 5429.2946 1-4 NB = 1778.6617 1-4 EEL = 24331.3205 VDWAALS = 52251.2730 EELEC = -484945.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 354486.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318023.3763 EKtot = 78059.8154 EPtot = -396083.1916 BOND = 1415.7144 ANGLE = 3752.2242 DIHED = 5374.8621 1-4 NB = 1787.8627 1-4 EEL = 24318.6063 VDWAALS = 51864.8873 EELEC = -484597.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 354487.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318023.3024 EKtot = 78302.1510 EPtot = -396325.4534 BOND = 1411.9403 ANGLE = 3687.9575 DIHED = 5386.7037 1-4 NB = 1796.2067 1-4 EEL = 24372.4534 VDWAALS = 52191.9323 EELEC = -485172.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 354488.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318021.9842 EKtot = 77988.0696 EPtot = -396010.0538 BOND = 1424.0440 ANGLE = 3674.3018 DIHED = 5397.4133 1-4 NB = 1789.4844 1-4 EEL = 24347.6469 VDWAALS = 52874.1696 EELEC = -485517.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 354489.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318021.3830 EKtot = 77947.4902 EPtot = -395968.8732 BOND = 1435.4712 ANGLE = 3650.8246 DIHED = 5395.5026 1-4 NB = 1773.0598 1-4 EEL = 24302.7981 VDWAALS = 52016.7523 EELEC = -484543.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 354490.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318022.4003 EKtot = 78475.4459 EPtot = -396497.8462 BOND = 1358.2530 ANGLE = 3696.9406 DIHED = 5409.4552 1-4 NB = 1768.4043 1-4 EEL = 24283.2089 VDWAALS = 52676.9263 EELEC = -485691.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 354491.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318021.8601 EKtot = 78248.9725 EPtot = -396270.8326 BOND = 1414.6441 ANGLE = 3651.5812 DIHED = 5380.1491 1-4 NB = 1793.1800 1-4 EEL = 24384.5390 VDWAALS = 52889.6768 EELEC = -485784.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 354492.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318023.1569 EKtot = 78176.9345 EPtot = -396200.0914 BOND = 1376.3273 ANGLE = 3598.1402 DIHED = 5400.2125 1-4 NB = 1784.2537 1-4 EEL = 24349.3690 VDWAALS = 51831.6556 EELEC = -484540.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 354493.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318022.7404 EKtot = 78462.2776 EPtot = -396485.0179 BOND = 1333.8096 ANGLE = 3666.3508 DIHED = 5377.8697 1-4 NB = 1785.8688 1-4 EEL = 24343.9204 VDWAALS = 52461.7262 EELEC = -485454.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 354494.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318021.7921 EKtot = 78088.3805 EPtot = -396110.1726 BOND = 1398.9228 ANGLE = 3668.1517 DIHED = 5431.7853 1-4 NB = 1779.0495 1-4 EEL = 24350.3164 VDWAALS = 52394.5813 EELEC = -485132.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 354495.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318022.1676 EKtot = 78185.4320 EPtot = -396207.5996 BOND = 1369.7810 ANGLE = 3690.4445 DIHED = 5419.7990 1-4 NB = 1806.8894 1-4 EEL = 24324.5208 VDWAALS = 52490.8728 EELEC = -485309.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 354496.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318023.2102 EKtot = 78043.3525 EPtot = -396066.5627 BOND = 1401.8263 ANGLE = 3689.2603 DIHED = 5367.8235 1-4 NB = 1793.2317 1-4 EEL = 24391.1129 VDWAALS = 52501.5222 EELEC = -485211.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 354497.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318022.4315 EKtot = 78183.3945 EPtot = -396205.8260 BOND = 1422.2852 ANGLE = 3607.6004 DIHED = 5404.1342 1-4 NB = 1801.7373 1-4 EEL = 24368.3480 VDWAALS = 52414.5667 EELEC = -485224.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 354498.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318023.5053 EKtot = 78174.9477 EPtot = -396198.4530 BOND = 1388.0256 ANGLE = 3633.9572 DIHED = 5371.4663 1-4 NB = 1812.6608 1-4 EEL = 24356.5803 VDWAALS = 52497.8133 EELEC = -485258.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 354499.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318023.5109 EKtot = 78288.7645 EPtot = -396312.2755 BOND = 1399.9856 ANGLE = 3694.0111 DIHED = 5419.5379 1-4 NB = 1783.9515 1-4 EEL = 24312.9245 VDWAALS = 52315.5983 EELEC = -485238.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 354500.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318022.1936 EKtot = 77923.4988 EPtot = -395945.6925 BOND = 1385.5849 ANGLE = 3662.6754 DIHED = 5401.5739 1-4 NB = 1797.4107 1-4 EEL = 24346.2847 VDWAALS = 52735.9521 EELEC = -485275.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 354501.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318022.0250 EKtot = 77920.1153 EPtot = -395942.1403 BOND = 1440.5235 ANGLE = 3735.9218 DIHED = 5359.1324 1-4 NB = 1762.8754 1-4 EEL = 24333.7620 VDWAALS = 53000.9564 EELEC = -485575.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 354502.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318023.5244 EKtot = 78137.9044 EPtot = -396161.4288 BOND = 1370.9583 ANGLE = 3714.5643 DIHED = 5398.0198 1-4 NB = 1788.9789 1-4 EEL = 24382.4124 VDWAALS = 52601.6879 EELEC = -485418.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 354503.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318022.6117 EKtot = 78370.0806 EPtot = -396392.6923 BOND = 1385.6196 ANGLE = 3637.8433 DIHED = 5401.1125 1-4 NB = 1835.1733 1-4 EEL = 24460.9676 VDWAALS = 52248.2106 EELEC = -485361.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 354504.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318020.9859 EKtot = 78061.5572 EPtot = -396082.5431 BOND = 1394.8618 ANGLE = 3624.4472 DIHED = 5427.5015 1-4 NB = 1826.1138 1-4 EEL = 24396.8498 VDWAALS = 51832.5992 EELEC = -484584.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 354505.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318021.1822 EKtot = 78068.7199 EPtot = -396089.9022 BOND = 1357.2632 ANGLE = 3746.7317 DIHED = 5378.9114 1-4 NB = 1783.9046 1-4 EEL = 24351.6073 VDWAALS = 52960.8008 EELEC = -485669.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 354506.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318022.3037 EKtot = 78107.9649 EPtot = -396130.2686 BOND = 1400.6988 ANGLE = 3705.7518 DIHED = 5344.1709 1-4 NB = 1805.0604 1-4 EEL = 24381.1418 VDWAALS = 52567.8320 EELEC = -485334.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 354507.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318021.9468 EKtot = 78055.8616 EPtot = -396077.8084 BOND = 1384.2285 ANGLE = 3759.9611 DIHED = 5413.6757 1-4 NB = 1778.8758 1-4 EEL = 24401.9589 VDWAALS = 52596.3241 EELEC = -485412.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 354508.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318024.0644 EKtot = 78189.8006 EPtot = -396213.8649 BOND = 1390.5106 ANGLE = 3704.6901 DIHED = 5407.0460 1-4 NB = 1774.0614 1-4 EEL = 24332.1097 VDWAALS = 52924.5710 EELEC = -485746.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 354509.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318022.0194 EKtot = 78337.9926 EPtot = -396360.0119 BOND = 1412.2140 ANGLE = 3713.5683 DIHED = 5385.5904 1-4 NB = 1767.4787 1-4 EEL = 24389.8922 VDWAALS = 52155.8857 EELEC = -485184.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 354510.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318021.2534 EKtot = 78009.3829 EPtot = -396030.6364 BOND = 1431.8103 ANGLE = 3630.1246 DIHED = 5413.5059 1-4 NB = 1793.7708 1-4 EEL = 24413.1733 VDWAALS = 52637.9834 EELEC = -485351.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 354511.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318022.7054 EKtot = 78022.2138 EPtot = -396044.9192 BOND = 1371.5756 ANGLE = 3772.9448 DIHED = 5361.7163 1-4 NB = 1790.4458 1-4 EEL = 24304.9572 VDWAALS = 52075.4810 EELEC = -484722.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 354512.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318022.2198 EKtot = 78269.1348 EPtot = -396291.3546 BOND = 1411.7767 ANGLE = 3697.8560 DIHED = 5405.7316 1-4 NB = 1804.9709 1-4 EEL = 24348.9759 VDWAALS = 52637.0867 EELEC = -485597.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 354513.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318022.9626 EKtot = 78009.9195 EPtot = -396032.8821 BOND = 1447.4223 ANGLE = 3655.8823 DIHED = 5406.3310 1-4 NB = 1816.6806 1-4 EEL = 24333.7622 VDWAALS = 52912.3286 EELEC = -485605.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 354514.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318022.4733 EKtot = 78116.6032 EPtot = -396139.0764 BOND = 1420.8248 ANGLE = 3648.8648 DIHED = 5402.4516 1-4 NB = 1774.5086 1-4 EEL = 24298.1296 VDWAALS = 52281.0005 EELEC = -484964.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 354515.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318022.5024 EKtot = 77877.4668 EPtot = -395899.9692 BOND = 1404.7808 ANGLE = 3661.9857 DIHED = 5431.7177 1-4 NB = 1786.8675 1-4 EEL = 24336.5251 VDWAALS = 52518.7460 EELEC = -485040.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 354516.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318023.8588 EKtot = 78076.9627 EPtot = -396100.8214 BOND = 1412.5582 ANGLE = 3681.4252 DIHED = 5408.3065 1-4 NB = 1776.8128 1-4 EEL = 24374.0506 VDWAALS = 52326.4762 EELEC = -485080.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 354517.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318021.3609 EKtot = 78107.2583 EPtot = -396128.6191 BOND = 1413.4232 ANGLE = 3781.9813 DIHED = 5382.5383 1-4 NB = 1765.9725 1-4 EEL = 24329.0773 VDWAALS = 52022.3340 EELEC = -484823.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 354518.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318021.0910 EKtot = 77874.4712 EPtot = -395895.5622 BOND = 1418.8424 ANGLE = 3683.8759 DIHED = 5407.1116 1-4 NB = 1766.4705 1-4 EEL = 24294.0862 VDWAALS = 52470.5167 EELEC = -484936.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 354519.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318022.9586 EKtot = 77999.3403 EPtot = -396022.2989 BOND = 1345.8274 ANGLE = 3713.0470 DIHED = 5387.0680 1-4 NB = 1760.7840 1-4 EEL = 24321.5975 VDWAALS = 52924.2327 EELEC = -485474.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 354520.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318024.0271 EKtot = 78162.7922 EPtot = -396186.8193 BOND = 1371.4135 ANGLE = 3672.9519 DIHED = 5361.8096 1-4 NB = 1783.5280 1-4 EEL = 24353.3380 VDWAALS = 52513.2376 EELEC = -485243.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 354521.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318021.6442 EKtot = 78125.1765 EPtot = -396146.8207 BOND = 1418.6468 ANGLE = 3728.7446 DIHED = 5360.9671 1-4 NB = 1756.1699 1-4 EEL = 24275.7108 VDWAALS = 53030.1813 EELEC = -485717.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 354522.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318021.9993 EKtot = 78122.9918 EPtot = -396144.9910 BOND = 1410.2915 ANGLE = 3680.5576 DIHED = 5373.4850 1-4 NB = 1787.1921 1-4 EEL = 24291.5933 VDWAALS = 52573.7263 EELEC = -485261.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 354523.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318021.6700 EKtot = 78101.5156 EPtot = -396123.1856 BOND = 1436.5261 ANGLE = 3655.2298 DIHED = 5372.4778 1-4 NB = 1806.7532 1-4 EEL = 24315.1328 VDWAALS = 52170.4289 EELEC = -484879.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 354524.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318022.3534 EKtot = 78077.3706 EPtot = -396099.7241 BOND = 1378.2445 ANGLE = 3666.3240 DIHED = 5362.4145 1-4 NB = 1781.5145 1-4 EEL = 24328.5006 VDWAALS = 52807.6642 EELEC = -485424.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 354525.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318021.4805 EKtot = 78064.1226 EPtot = -396085.6031 BOND = 1366.6433 ANGLE = 3729.1830 DIHED = 5353.7377 1-4 NB = 1807.7430 1-4 EEL = 24339.2607 VDWAALS = 52058.4228 EELEC = -484740.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 354526.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318023.3432 EKtot = 78032.1148 EPtot = -396055.4580 BOND = 1340.4046 ANGLE = 3640.5613 DIHED = 5354.7087 1-4 NB = 1796.3588 1-4 EEL = 24370.0041 VDWAALS = 52110.3144 EELEC = -484667.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 354527.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318022.7225 EKtot = 77902.8986 EPtot = -395925.6210 BOND = 1381.4454 ANGLE = 3664.2566 DIHED = 5356.7664 1-4 NB = 1786.7973 1-4 EEL = 24327.2853 VDWAALS = 52118.7817 EELEC = -484560.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 354528.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318022.6963 EKtot = 78316.6589 EPtot = -396339.3551 BOND = 1447.6252 ANGLE = 3647.4556 DIHED = 5392.6583 1-4 NB = 1774.8772 1-4 EEL = 24311.5183 VDWAALS = 52038.3380 EELEC = -484951.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 354529.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318023.8302 EKtot = 78272.8852 EPtot = -396296.7154 BOND = 1378.3793 ANGLE = 3689.3679 DIHED = 5403.3662 1-4 NB = 1767.5214 1-4 EEL = 24443.2853 VDWAALS = 52552.3991 EELEC = -485531.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 354530.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318022.2987 EKtot = 78175.0620 EPtot = -396197.3607 BOND = 1379.4677 ANGLE = 3719.0508 DIHED = 5404.5372 1-4 NB = 1776.5258 1-4 EEL = 24347.2347 VDWAALS = 52308.9643 EELEC = -485133.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 354531.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318021.5616 EKtot = 78032.5382 EPtot = -396054.0998 BOND = 1394.9544 ANGLE = 3776.5584 DIHED = 5373.5853 1-4 NB = 1769.2450 1-4 EEL = 24345.4291 VDWAALS = 52096.2838 EELEC = -484810.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 354532.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318022.8982 EKtot = 78250.9836 EPtot = -396273.8819 BOND = 1330.9053 ANGLE = 3718.9272 DIHED = 5343.9060 1-4 NB = 1822.2251 1-4 EEL = 24413.7381 VDWAALS = 52433.5099 EELEC = -485337.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 354533.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318022.9995 EKtot = 78241.4552 EPtot = -396264.4547 BOND = 1405.1380 ANGLE = 3737.7000 DIHED = 5373.6077 1-4 NB = 1790.8216 1-4 EEL = 24320.0156 VDWAALS = 52484.4128 EELEC = -485376.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 354534.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318022.3204 EKtot = 77949.3483 EPtot = -395971.6686 BOND = 1413.0932 ANGLE = 3758.8804 DIHED = 5434.2993 1-4 NB = 1767.3447 1-4 EEL = 24346.3195 VDWAALS = 52361.7349 EELEC = -485053.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 354535.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318024.2168 EKtot = 78435.8971 EPtot = -396460.1139 BOND = 1366.1838 ANGLE = 3759.5199 DIHED = 5398.9767 1-4 NB = 1760.0537 1-4 EEL = 24360.4856 VDWAALS = 53138.9455 EELEC = -486244.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 354536.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318022.3720 EKtot = 78147.7079 EPtot = -396170.0799 BOND = 1369.1418 ANGLE = 3806.0445 DIHED = 5421.8198 1-4 NB = 1819.0126 1-4 EEL = 24445.3605 VDWAALS = 52458.8528 EELEC = -485490.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 354537.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318021.7918 EKtot = 77961.2376 EPtot = -395983.0293 BOND = 1391.4035 ANGLE = 3798.3364 DIHED = 5404.4930 1-4 NB = 1825.3186 1-4 EEL = 24449.4581 VDWAALS = 52263.3809 EELEC = -485115.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 354538.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318023.1631 EKtot = 78244.2886 EPtot = -396267.4517 BOND = 1410.4424 ANGLE = 3797.3155 DIHED = 5382.3901 1-4 NB = 1792.7838 1-4 EEL = 24329.8272 VDWAALS = 52436.0228 EELEC = -485416.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 354539.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318024.7992 EKtot = 78309.3633 EPtot = -396334.1625 BOND = 1367.6981 ANGLE = 3797.6666 DIHED = 5378.4151 1-4 NB = 1812.6223 1-4 EEL = 24359.1679 VDWAALS = 52721.3797 EELEC = -485771.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 354540.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318022.8609 EKtot = 78156.3244 EPtot = -396179.1853 BOND = 1402.4471 ANGLE = 3689.9045 DIHED = 5375.7316 1-4 NB = 1785.1891 1-4 EEL = 24398.7247 VDWAALS = 52500.8780 EELEC = -485332.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 354541.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318025.0855 EKtot = 78147.9038 EPtot = -396172.9893 BOND = 1416.3590 ANGLE = 3663.2426 DIHED = 5352.4125 1-4 NB = 1796.3327 1-4 EEL = 24404.6307 VDWAALS = 52719.0186 EELEC = -485524.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 354542.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318023.6803 EKtot = 77954.6733 EPtot = -395978.3536 BOND = 1345.5138 ANGLE = 3727.7366 DIHED = 5345.5952 1-4 NB = 1809.0398 1-4 EEL = 24422.7757 VDWAALS = 52491.6651 EELEC = -485120.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 354543.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318023.6465 EKtot = 78144.5488 EPtot = -396168.1953 BOND = 1387.6913 ANGLE = 3744.9042 DIHED = 5387.1040 1-4 NB = 1783.9933 1-4 EEL = 24359.0968 VDWAALS = 52781.8750 EELEC = -485612.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 354544.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318022.9460 EKtot = 78307.7154 EPtot = -396330.6614 BOND = 1420.5577 ANGLE = 3706.9014 DIHED = 5360.0867 1-4 NB = 1785.8290 1-4 EEL = 24364.0193 VDWAALS = 52295.5419 EELEC = -485263.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 354545.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318023.1982 EKtot = 77793.9021 EPtot = -395817.1003 BOND = 1439.2139 ANGLE = 3713.8998 DIHED = 5387.5616 1-4 NB = 1795.7087 1-4 EEL = 24316.4376 VDWAALS = 52639.5671 EELEC = -485109.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 354546.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318022.8351 EKtot = 77740.5145 EPtot = -395763.3496 BOND = 1350.4416 ANGLE = 3706.4867 DIHED = 5405.8051 1-4 NB = 1817.3823 1-4 EEL = 24400.9736 VDWAALS = 52090.2251 EELEC = -484534.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 354547.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318021.4211 EKtot = 77956.1394 EPtot = -395977.5605 BOND = 1388.8541 ANGLE = 3768.5150 DIHED = 5381.8176 1-4 NB = 1775.7146 1-4 EEL = 24274.8275 VDWAALS = 52527.4032 EELEC = -485094.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 354548.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318023.1993 EKtot = 78255.6773 EPtot = -396278.8766 BOND = 1376.7757 ANGLE = 3676.2304 DIHED = 5387.5586 1-4 NB = 1789.9180 1-4 EEL = 24350.6679 VDWAALS = 52840.9256 EELEC = -485700.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 354549.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318022.0330 EKtot = 78070.7193 EPtot = -396092.7522 BOND = 1415.1372 ANGLE = 3709.6102 DIHED = 5407.0757 1-4 NB = 1775.6814 1-4 EEL = 24334.4779 VDWAALS = 51952.1094 EELEC = -484686.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 354550.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318023.2606 EKtot = 78168.1878 EPtot = -396191.4485 BOND = 1369.5277 ANGLE = 3688.7524 DIHED = 5422.8155 1-4 NB = 1815.8438 1-4 EEL = 24373.3743 VDWAALS = 52439.2527 EELEC = -485301.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 354551.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318022.7705 EKtot = 78349.6154 EPtot = -396372.3859 BOND = 1447.3228 ANGLE = 3729.1734 DIHED = 5432.4669 1-4 NB = 1791.6982 1-4 EEL = 24324.8266 VDWAALS = 52736.5392 EELEC = -485834.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 354552.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318022.8569 EKtot = 77922.6953 EPtot = -395945.5522 BOND = 1365.7198 ANGLE = 3731.2134 DIHED = 5360.6106 1-4 NB = 1825.9053 1-4 EEL = 24416.3899 VDWAALS = 52241.1495 EELEC = -484886.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 354553.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318021.3632 EKtot = 78156.8559 EPtot = -396178.2192 BOND = 1460.5540 ANGLE = 3724.5414 DIHED = 5442.9818 1-4 NB = 1770.5202 1-4 EEL = 24344.1131 VDWAALS = 52160.6392 EELEC = -485081.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 354554.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318024.5486 EKtot = 78395.7943 EPtot = -396420.3429 BOND = 1416.5837 ANGLE = 3722.0918 DIHED = 5438.7047 1-4 NB = 1772.3390 1-4 EEL = 24306.4140 VDWAALS = 52001.7716 EELEC = -485078.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 354555.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318021.9375 EKtot = 78037.7099 EPtot = -396059.6475 BOND = 1420.7803 ANGLE = 3750.0442 DIHED = 5367.7753 1-4 NB = 1777.4740 1-4 EEL = 24377.0607 VDWAALS = 52336.6889 EELEC = -485089.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 354556.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318023.4990 EKtot = 78340.6057 EPtot = -396364.1048 BOND = 1392.2320 ANGLE = 3719.5273 DIHED = 5350.0037 1-4 NB = 1787.4630 1-4 EEL = 24370.5647 VDWAALS = 52324.1841 EELEC = -485308.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 354557.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318023.5181 EKtot = 78021.3828 EPtot = -396044.9009 BOND = 1346.8571 ANGLE = 3745.5244 DIHED = 5438.8596 1-4 NB = 1786.1096 1-4 EEL = 24357.3437 VDWAALS = 52792.9283 EELEC = -485512.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 354558.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318023.2509 EKtot = 78278.4723 EPtot = -396301.7231 BOND = 1423.1464 ANGLE = 3777.2518 DIHED = 5418.6136 1-4 NB = 1774.0959 1-4 EEL = 24299.6336 VDWAALS = 52403.6975 EELEC = -485398.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 354559.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318023.6886 EKtot = 78163.5777 EPtot = -396187.2663 BOND = 1398.5858 ANGLE = 3685.9507 DIHED = 5410.7230 1-4 NB = 1785.6973 1-4 EEL = 24415.5324 VDWAALS = 52821.3276 EELEC = -485705.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 354560.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318024.1196 EKtot = 78219.4967 EPtot = -396243.6163 BOND = 1407.5423 ANGLE = 3689.1367 DIHED = 5389.9263 1-4 NB = 1779.2392 1-4 EEL = 24392.8383 VDWAALS = 52419.0397 EELEC = -485321.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 354561.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318022.4920 EKtot = 78298.8418 EPtot = -396321.3338 BOND = 1402.8822 ANGLE = 3750.0335 DIHED = 5368.7649 1-4 NB = 1803.1006 1-4 EEL = 24393.3473 VDWAALS = 53030.0090 EELEC = -486069.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9441E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 354562.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318022.3738 EKtot = 78181.3559 EPtot = -396203.7297 BOND = 1454.2723 ANGLE = 3693.2640 DIHED = 5382.0018 1-4 NB = 1797.1827 1-4 EEL = 24388.6274 VDWAALS = 52146.6506 EELEC = -485065.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 354563.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318021.9480 EKtot = 77838.6335 EPtot = -395860.5815 BOND = 1387.5610 ANGLE = 3700.0024 DIHED = 5388.8227 1-4 NB = 1794.7049 1-4 EEL = 24387.7822 VDWAALS = 52413.2704 EELEC = -484932.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 354564.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318023.6974 EKtot = 78085.8675 EPtot = -396109.5649 BOND = 1425.9391 ANGLE = 3687.5876 DIHED = 5345.1758 1-4 NB = 1796.1459 1-4 EEL = 24413.8424 VDWAALS = 52475.6637 EELEC = -485253.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 354565.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318024.4079 EKtot = 78395.6506 EPtot = -396420.0585 BOND = 1391.6938 ANGLE = 3682.7758 DIHED = 5456.9997 1-4 NB = 1770.8404 1-4 EEL = 24310.5338 VDWAALS = 52592.0308 EELEC = -485624.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 354566.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318024.1733 EKtot = 78260.1220 EPtot = -396284.2953 BOND = 1409.5970 ANGLE = 3736.3861 DIHED = 5372.2948 1-4 NB = 1781.6446 1-4 EEL = 24333.4747 VDWAALS = 52271.5184 EELEC = -485189.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 354567.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318024.4570 EKtot = 78500.7634 EPtot = -396525.2204 BOND = 1386.1760 ANGLE = 3681.9977 DIHED = 5390.1567 1-4 NB = 1777.4643 1-4 EEL = 24327.6292 VDWAALS = 52378.2360 EELEC = -485466.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 354568.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318023.2198 EKtot = 77703.3409 EPtot = -395726.5607 BOND = 1401.3206 ANGLE = 3680.9930 DIHED = 5406.9108 1-4 NB = 1791.2497 1-4 EEL = 24320.3110 VDWAALS = 52457.8156 EELEC = -484785.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 354569.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318022.5668 EKtot = 78362.0033 EPtot = -396384.5701 BOND = 1424.2540 ANGLE = 3681.8850 DIHED = 5415.7124 1-4 NB = 1760.8426 1-4 EEL = 24320.2994 VDWAALS = 52232.3744 EELEC = -485219.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7051E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 354570.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318023.3532 EKtot = 78048.4048 EPtot = -396071.7580 BOND = 1425.2210 ANGLE = 3641.1239 DIHED = 5377.4075 1-4 NB = 1823.9949 1-4 EEL = 24360.6975 VDWAALS = 52410.3262 EELEC = -485110.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 354571.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318022.6471 EKtot = 78011.0720 EPtot = -396033.7191 BOND = 1342.9331 ANGLE = 3733.1602 DIHED = 5432.1665 1-4 NB = 1774.8725 1-4 EEL = 24429.0697 VDWAALS = 52240.5594 EELEC = -484986.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 354572.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318023.5893 EKtot = 78204.6472 EPtot = -396228.2365 BOND = 1370.1174 ANGLE = 3657.7734 DIHED = 5358.2946 1-4 NB = 1788.4416 1-4 EEL = 24406.1747 VDWAALS = 52340.5752 EELEC = -485149.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 354573.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318022.6960 EKtot = 78301.0633 EPtot = -396323.7593 BOND = 1373.9631 ANGLE = 3736.8664 DIHED = 5394.8815 1-4 NB = 1763.9456 1-4 EEL = 24365.6993 VDWAALS = 52425.3758 EELEC = -485384.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 354574.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318024.0212 EKtot = 78162.6266 EPtot = -396186.6478 BOND = 1401.6380 ANGLE = 3683.8907 DIHED = 5391.7924 1-4 NB = 1827.9233 1-4 EEL = 24315.2010 VDWAALS = 52894.1510 EELEC = -485701.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 354575.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318023.7572 EKtot = 78260.3924 EPtot = -396284.1495 BOND = 1335.6094 ANGLE = 3690.9393 DIHED = 5416.7040 1-4 NB = 1807.9478 1-4 EEL = 24335.8835 VDWAALS = 52889.0887 EELEC = -485760.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 354576.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318023.8194 EKtot = 78261.8557 EPtot = -396285.6751 BOND = 1343.8632 ANGLE = 3708.0163 DIHED = 5369.5678 1-4 NB = 1807.5858 1-4 EEL = 24387.5934 VDWAALS = 52277.3186 EELEC = -485179.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 354577.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318023.6928 EKtot = 78516.8216 EPtot = -396540.5144 BOND = 1350.0721 ANGLE = 3701.1240 DIHED = 5385.3160 1-4 NB = 1760.6431 1-4 EEL = 24360.5204 VDWAALS = 51722.1145 EELEC = -484820.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 354578.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318024.8209 EKtot = 78466.9767 EPtot = -396491.7977 BOND = 1343.5038 ANGLE = 3635.6660 DIHED = 5413.8107 1-4 NB = 1832.2705 1-4 EEL = 24423.2325 VDWAALS = 52746.9192 EELEC = -485887.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 354579.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318023.4326 EKtot = 78075.9281 EPtot = -396099.3606 BOND = 1337.2424 ANGLE = 3762.5501 DIHED = 5366.0105 1-4 NB = 1772.3628 1-4 EEL = 24278.2704 VDWAALS = 52160.4897 EELEC = -484776.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 354580.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318022.3267 EKtot = 78459.0221 EPtot = -396481.3488 BOND = 1389.3839 ANGLE = 3781.2900 DIHED = 5407.6122 1-4 NB = 1782.9499 1-4 EEL = 24318.1655 VDWAALS = 52642.5321 EELEC = -485803.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3708E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 354581.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318021.6913 EKtot = 78144.3832 EPtot = -396166.0745 BOND = 1404.7047 ANGLE = 3772.2220 DIHED = 5378.5301 1-4 NB = 1794.5946 1-4 EEL = 24363.7417 VDWAALS = 51890.9876 EELEC = -484770.8552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 354582.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318022.5140 EKtot = 78122.6957 EPtot = -396145.2097 BOND = 1383.9130 ANGLE = 3726.1211 DIHED = 5400.2863 1-4 NB = 1818.7569 1-4 EEL = 24368.0667 VDWAALS = 52751.1860 EELEC = -485593.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 354583.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318022.0711 EKtot = 78136.7935 EPtot = -396158.8646 BOND = 1368.4333 ANGLE = 3727.3597 DIHED = 5345.9278 1-4 NB = 1813.8510 1-4 EEL = 24379.2929 VDWAALS = 52680.3939 EELEC = -485474.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 354584.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318023.9986 EKtot = 78389.2269 EPtot = -396413.2255 BOND = 1374.6092 ANGLE = 3687.9893 DIHED = 5388.8600 1-4 NB = 1764.8761 1-4 EEL = 24282.6765 VDWAALS = 52620.9372 EELEC = -485533.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 354585.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318022.6609 EKtot = 78277.0560 EPtot = -396299.7170 BOND = 1458.6360 ANGLE = 3644.7248 DIHED = 5356.8535 1-4 NB = 1789.7387 1-4 EEL = 24295.2430 VDWAALS = 52468.9011 EELEC = -485313.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 354586.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318023.3215 EKtot = 78269.0457 EPtot = -396292.3672 BOND = 1394.4888 ANGLE = 3714.8471 DIHED = 5381.9881 1-4 NB = 1779.0951 1-4 EEL = 24313.6691 VDWAALS = 52485.9349 EELEC = -485362.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 354587.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318023.4565 EKtot = 78208.8847 EPtot = -396232.3413 BOND = 1431.1941 ANGLE = 3676.7983 DIHED = 5376.5730 1-4 NB = 1805.8638 1-4 EEL = 24408.2353 VDWAALS = 52680.6603 EELEC = -485611.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 354588.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318022.1162 EKtot = 78046.4646 EPtot = -396068.5808 BOND = 1386.9368 ANGLE = 3708.0375 DIHED = 5440.7690 1-4 NB = 1787.5585 1-4 EEL = 24291.5852 VDWAALS = 52479.6631 EELEC = -485163.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 354589.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318023.8747 EKtot = 78029.5746 EPtot = -396053.4493 BOND = 1363.2657 ANGLE = 3721.6802 DIHED = 5389.7719 1-4 NB = 1789.5013 1-4 EEL = 24374.7316 VDWAALS = 52920.9643 EELEC = -485613.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 354590.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318022.4988 EKtot = 78090.5952 EPtot = -396113.0940 BOND = 1363.0663 ANGLE = 3728.4436 DIHED = 5430.4890 1-4 NB = 1797.7059 1-4 EEL = 24333.0122 VDWAALS = 52782.7819 EELEC = -485548.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 354591.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318021.5093 EKtot = 78135.2549 EPtot = -396156.7642 BOND = 1397.2920 ANGLE = 3726.9756 DIHED = 5413.0130 1-4 NB = 1781.2295 1-4 EEL = 24360.7045 VDWAALS = 52526.3846 EELEC = -485362.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 354592.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318022.3090 EKtot = 78015.3172 EPtot = -396037.6262 BOND = 1377.1271 ANGLE = 3711.8128 DIHED = 5418.4521 1-4 NB = 1793.2555 1-4 EEL = 24399.8241 VDWAALS = 52924.4604 EELEC = -485662.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 354593.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318025.1434 EKtot = 78086.0981 EPtot = -396111.2415 BOND = 1423.4892 ANGLE = 3624.7095 DIHED = 5436.8296 1-4 NB = 1806.3952 1-4 EEL = 24354.0087 VDWAALS = 52746.1809 EELEC = -485502.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 354594.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318023.4067 EKtot = 78117.2701 EPtot = -396140.6768 BOND = 1393.0242 ANGLE = 3700.1873 DIHED = 5442.2401 1-4 NB = 1772.6886 1-4 EEL = 24378.8378 VDWAALS = 52180.1094 EELEC = -485007.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 354595.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318023.8859 EKtot = 78093.2656 EPtot = -396117.1515 BOND = 1448.7288 ANGLE = 3677.3689 DIHED = 5401.8762 1-4 NB = 1774.8751 1-4 EEL = 24347.7240 VDWAALS = 52183.6796 EELEC = -484951.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 354596.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318023.6403 EKtot = 78239.0886 EPtot = -396262.7289 BOND = 1379.3681 ANGLE = 3662.8046 DIHED = 5370.1236 1-4 NB = 1784.3423 1-4 EEL = 24388.3777 VDWAALS = 52731.1506 EELEC = -485578.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 354597.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318022.7333 EKtot = 77912.9198 EPtot = -395935.6531 BOND = 1430.2471 ANGLE = 3707.3227 DIHED = 5451.0589 1-4 NB = 1796.6620 1-4 EEL = 24347.0100 VDWAALS = 53109.9581 EELEC = -485777.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 354598.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318021.1820 EKtot = 78108.9513 EPtot = -396130.1332 BOND = 1403.5030 ANGLE = 3669.7024 DIHED = 5353.7481 1-4 NB = 1793.9260 1-4 EEL = 24309.0330 VDWAALS = 52823.8236 EELEC = -485483.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 354599.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318023.1913 EKtot = 78100.5535 EPtot = -396123.7449 BOND = 1348.1864 ANGLE = 3601.1100 DIHED = 5370.8709 1-4 NB = 1827.5016 1-4 EEL = 24436.0473 VDWAALS = 52934.3966 EELEC = -485641.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 354600.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318022.3961 EKtot = 78259.4627 EPtot = -396281.8588 BOND = 1357.7676 ANGLE = 3650.3708 DIHED = 5373.9786 1-4 NB = 1799.4265 1-4 EEL = 24351.7254 VDWAALS = 52409.4992 EELEC = -485224.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 354601.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318024.2981 EKtot = 78161.5812 EPtot = -396185.8793 BOND = 1375.8478 ANGLE = 3599.9699 DIHED = 5336.7167 1-4 NB = 1787.3972 1-4 EEL = 24429.2360 VDWAALS = 52540.4077 EELEC = -485255.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 354602.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318023.9709 EKtot = 78256.5162 EPtot = -396280.4871 BOND = 1372.1263 ANGLE = 3679.1532 DIHED = 5386.1013 1-4 NB = 1808.4048 1-4 EEL = 24348.9120 VDWAALS = 52227.2566 EELEC = -485102.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 354603.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318023.8777 EKtot = 78504.5070 EPtot = -396528.3848 BOND = 1355.9939 ANGLE = 3573.6893 DIHED = 5418.6179 1-4 NB = 1857.2122 1-4 EEL = 24484.6890 VDWAALS = 52653.2319 EELEC = -485871.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 354604.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318022.9681 EKtot = 78214.3283 EPtot = -396237.2964 BOND = 1442.3536 ANGLE = 3704.3413 DIHED = 5374.9751 1-4 NB = 1761.8524 1-4 EEL = 24330.2675 VDWAALS = 52409.1055 EELEC = -485260.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 354605.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318024.3516 EKtot = 78202.5423 EPtot = -396226.8939 BOND = 1386.3566 ANGLE = 3674.8231 DIHED = 5388.8225 1-4 NB = 1817.3003 1-4 EEL = 24369.1507 VDWAALS = 52535.5516 EELEC = -485398.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 354606.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318022.1348 EKtot = 77947.9907 EPtot = -395970.1255 BOND = 1389.4537 ANGLE = 3718.7032 DIHED = 5383.0255 1-4 NB = 1776.6530 1-4 EEL = 24336.7213 VDWAALS = 52797.6568 EELEC = -485372.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 354607.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318024.0857 EKtot = 78197.8941 EPtot = -396221.9797 BOND = 1412.4800 ANGLE = 3636.7619 DIHED = 5344.3489 1-4 NB = 1795.3303 1-4 EEL = 24434.6155 VDWAALS = 52624.3294 EELEC = -485469.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 354608.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318023.2789 EKtot = 77893.6906 EPtot = -395916.9695 BOND = 1431.5323 ANGLE = 3702.6458 DIHED = 5349.7013 1-4 NB = 1811.0895 1-4 EEL = 24368.4121 VDWAALS = 52563.7149 EELEC = -485144.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 354609.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318023.9446 EKtot = 78135.3096 EPtot = -396159.2542 BOND = 1386.4759 ANGLE = 3681.0663 DIHED = 5394.6659 1-4 NB = 1798.9052 1-4 EEL = 24371.0380 VDWAALS = 51929.1039 EELEC = -484720.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 354610.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318024.3396 EKtot = 78516.6591 EPtot = -396540.9987 BOND = 1408.3567 ANGLE = 3658.1503 DIHED = 5335.3088 1-4 NB = 1771.1367 1-4 EEL = 24363.1511 VDWAALS = 52708.7625 EELEC = -485785.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 354611.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318023.6256 EKtot = 78202.1757 EPtot = -396225.8014 BOND = 1391.7279 ANGLE = 3637.8954 DIHED = 5448.2886 1-4 NB = 1778.1916 1-4 EEL = 24389.4416 VDWAALS = 52449.5278 EELEC = -485320.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 354612.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318023.2681 EKtot = 77956.0108 EPtot = -395979.2789 BOND = 1328.2001 ANGLE = 3703.6862 DIHED = 5377.2489 1-4 NB = 1784.7811 1-4 EEL = 24400.6788 VDWAALS = 52236.6752 EELEC = -484810.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 354613.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318025.3608 EKtot = 78169.7593 EPtot = -396195.1201 BOND = 1382.3305 ANGLE = 3694.6810 DIHED = 5425.5264 1-4 NB = 1763.0779 1-4 EEL = 24364.8274 VDWAALS = 52054.1079 EELEC = -484879.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 354614.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318025.3267 EKtot = 78488.8593 EPtot = -396514.1860 BOND = 1390.2450 ANGLE = 3609.9633 DIHED = 5388.1937 1-4 NB = 1799.7392 1-4 EEL = 24310.8812 VDWAALS = 52808.3065 EELEC = -485821.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 354615.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318022.2771 EKtot = 78128.2345 EPtot = -396150.5116 BOND = 1353.4988 ANGLE = 3718.5197 DIHED = 5404.5631 1-4 NB = 1805.1430 1-4 EEL = 24366.2846 VDWAALS = 52560.8508 EELEC = -485359.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 354616.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318024.1631 EKtot = 78272.3991 EPtot = -396296.5622 BOND = 1313.6133 ANGLE = 3714.5768 DIHED = 5410.5603 1-4 NB = 1809.5611 1-4 EEL = 24361.6827 VDWAALS = 52332.2875 EELEC = -485238.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 354617.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318023.0394 EKtot = 78159.7988 EPtot = -396182.8382 BOND = 1364.6858 ANGLE = 3662.4444 DIHED = 5384.4174 1-4 NB = 1812.0077 1-4 EEL = 24415.9411 VDWAALS = 51856.6300 EELEC = -484678.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 354618.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318021.6799 EKtot = 78124.4721 EPtot = -396146.1520 BOND = 1394.7035 ANGLE = 3711.9299 DIHED = 5398.7057 1-4 NB = 1826.3598 1-4 EEL = 24405.5659 VDWAALS = 52442.9424 EELEC = -485326.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 354619.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318022.0533 EKtot = 78171.2305 EPtot = -396193.2838 BOND = 1357.0977 ANGLE = 3709.3951 DIHED = 5399.8244 1-4 NB = 1778.7572 1-4 EEL = 24383.5327 VDWAALS = 52540.3964 EELEC = -485362.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 354620.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318021.5939 EKtot = 77906.8097 EPtot = -395928.4036 BOND = 1380.8088 ANGLE = 3700.9004 DIHED = 5399.8431 1-4 NB = 1792.5592 1-4 EEL = 24405.9723 VDWAALS = 51754.6197 EELEC = -484363.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 354621.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318023.8464 EKtot = 78139.7578 EPtot = -396163.6042 BOND = 1405.9426 ANGLE = 3683.6664 DIHED = 5392.8560 1-4 NB = 1778.2909 1-4 EEL = 24347.3471 VDWAALS = 52213.1858 EELEC = -484984.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 354622.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318021.3255 EKtot = 78149.7958 EPtot = -396171.1213 BOND = 1367.4659 ANGLE = 3649.5718 DIHED = 5359.1640 1-4 NB = 1803.9703 1-4 EEL = 24436.2833 VDWAALS = 52537.3397 EELEC = -485324.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 354623.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318023.8393 EKtot = 78182.5022 EPtot = -396206.3414 BOND = 1357.6595 ANGLE = 3695.5119 DIHED = 5422.8209 1-4 NB = 1784.6813 1-4 EEL = 24243.2592 VDWAALS = 52419.0209 EELEC = -485129.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 354624.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318024.1403 EKtot = 78202.7046 EPtot = -396226.8449 BOND = 1350.4646 ANGLE = 3720.9062 DIHED = 5361.2203 1-4 NB = 1805.4136 1-4 EEL = 24386.7437 VDWAALS = 52457.1210 EELEC = -485308.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 354625.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318023.7288 EKtot = 78247.9517 EPtot = -396271.6806 BOND = 1401.6176 ANGLE = 3724.3123 DIHED = 5399.5538 1-4 NB = 1809.0426 1-4 EEL = 24366.5111 VDWAALS = 52274.1703 EELEC = -485246.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 354626.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318024.3310 EKtot = 78517.3789 EPtot = -396541.7099 BOND = 1414.6940 ANGLE = 3647.1779 DIHED = 5404.9752 1-4 NB = 1790.0731 1-4 EEL = 24437.5945 VDWAALS = 52664.9941 EELEC = -485901.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 354627.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318023.0168 EKtot = 78083.1849 EPtot = -396106.2017 BOND = 1334.7011 ANGLE = 3738.9597 DIHED = 5376.0218 1-4 NB = 1819.4260 1-4 EEL = 24464.7407 VDWAALS = 52435.3432 EELEC = -485275.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 354628.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318023.8199 EKtot = 78210.4605 EPtot = -396234.2804 BOND = 1384.1541 ANGLE = 3731.9742 DIHED = 5420.4451 1-4 NB = 1808.5903 1-4 EEL = 24370.4368 VDWAALS = 52381.5465 EELEC = -485331.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 354629.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318022.0199 EKtot = 78099.5448 EPtot = -396121.5647 BOND = 1354.9756 ANGLE = 3742.8723 DIHED = 5405.5424 1-4 NB = 1794.8862 1-4 EEL = 24395.9270 VDWAALS = 52434.7080 EELEC = -485250.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 354630.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318021.8190 EKtot = 78209.5570 EPtot = -396231.3760 BOND = 1438.1870 ANGLE = 3739.1274 DIHED = 5396.0483 1-4 NB = 1790.6125 1-4 EEL = 24306.9415 VDWAALS = 52928.7584 EELEC = -485831.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 354631.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318022.6763 EKtot = 78110.3842 EPtot = -396133.0605 BOND = 1413.8276 ANGLE = 3703.2501 DIHED = 5390.1958 1-4 NB = 1780.3429 1-4 EEL = 24342.2268 VDWAALS = 52340.9188 EELEC = -485103.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 354632.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318021.9575 EKtot = 78367.8488 EPtot = -396389.8063 BOND = 1401.8008 ANGLE = 3642.5125 DIHED = 5381.5862 1-4 NB = 1782.8677 1-4 EEL = 24353.1775 VDWAALS = 52194.2834 EELEC = -485146.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 354633.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318023.6619 EKtot = 78267.0270 EPtot = -396290.6889 BOND = 1363.1255 ANGLE = 3738.8099 DIHED = 5395.2404 1-4 NB = 1765.7502 1-4 EEL = 24311.0068 VDWAALS = 52491.5234 EELEC = -485356.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 354634.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318022.7617 EKtot = 77970.5641 EPtot = -395993.3258 BOND = 1358.1954 ANGLE = 3647.4987 DIHED = 5374.9452 1-4 NB = 1788.4215 1-4 EEL = 24393.9741 VDWAALS = 52282.0502 EELEC = -484838.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 354635.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318021.6094 EKtot = 77949.8128 EPtot = -395971.4222 BOND = 1385.6771 ANGLE = 3706.1155 DIHED = 5375.9655 1-4 NB = 1768.1502 1-4 EEL = 24367.5375 VDWAALS = 52188.8585 EELEC = -484763.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 354636.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318022.2190 EKtot = 77985.2217 EPtot = -396007.4407 BOND = 1417.2334 ANGLE = 3687.0275 DIHED = 5367.8879 1-4 NB = 1758.0501 1-4 EEL = 24325.6064 VDWAALS = 52727.4297 EELEC = -485290.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 354637.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318023.5775 EKtot = 78241.8319 EPtot = -396265.4094 BOND = 1351.4083 ANGLE = 3701.2084 DIHED = 5383.4037 1-4 NB = 1812.4753 1-4 EEL = 24342.0897 VDWAALS = 53044.1505 EELEC = -485900.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 354638.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318022.4189 EKtot = 78043.4470 EPtot = -396065.8659 BOND = 1351.4105 ANGLE = 3733.0041 DIHED = 5373.4486 1-4 NB = 1774.0725 1-4 EEL = 24412.4214 VDWAALS = 52092.6386 EELEC = -484802.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 354639.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318023.4009 EKtot = 78384.9885 EPtot = -396408.3894 BOND = 1378.8571 ANGLE = 3706.6281 DIHED = 5386.3308 1-4 NB = 1814.9571 1-4 EEL = 24392.3589 VDWAALS = 51927.1540 EELEC = -485014.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 354640.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318025.3987 EKtot = 78046.9362 EPtot = -396072.3349 BOND = 1392.6411 ANGLE = 3716.0397 DIHED = 5370.6316 1-4 NB = 1828.5776 1-4 EEL = 24409.5635 VDWAALS = 52203.1873 EELEC = -484992.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 354641.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318023.6540 EKtot = 78243.0301 EPtot = -396266.6841 BOND = 1388.6339 ANGLE = 3694.3869 DIHED = 5388.3620 1-4 NB = 1781.1392 1-4 EEL = 24354.7120 VDWAALS = 52232.5045 EELEC = -485106.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 354642.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318022.9340 EKtot = 77783.7478 EPtot = -395806.6818 BOND = 1359.8238 ANGLE = 3558.4341 DIHED = 5398.0968 1-4 NB = 1799.6411 1-4 EEL = 24418.2921 VDWAALS = 52171.8760 EELEC = -484512.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 354643.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318023.8736 EKtot = 78137.1168 EPtot = -396160.9905 BOND = 1376.3133 ANGLE = 3652.1053 DIHED = 5401.6900 1-4 NB = 1832.7908 1-4 EEL = 24374.1301 VDWAALS = 52352.3375 EELEC = -485150.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 354644.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318021.3934 EKtot = 78174.5167 EPtot = -396195.9101 BOND = 1410.9871 ANGLE = 3704.6802 DIHED = 5362.3579 1-4 NB = 1797.3344 1-4 EEL = 24325.0209 VDWAALS = 52573.6188 EELEC = -485369.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 354645.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318022.6773 EKtot = 78194.6738 EPtot = -396217.3511 BOND = 1377.7275 ANGLE = 3724.1476 DIHED = 5389.2128 1-4 NB = 1809.9440 1-4 EEL = 24392.5273 VDWAALS = 52011.7254 EELEC = -484922.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 354646.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318023.6562 EKtot = 78194.1822 EPtot = -396217.8384 BOND = 1354.4967 ANGLE = 3673.3222 DIHED = 5384.6881 1-4 NB = 1769.9534 1-4 EEL = 24471.7178 VDWAALS = 52517.8296 EELEC = -485389.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 354647.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318023.7439 EKtot = 78092.3565 EPtot = -396116.1004 BOND = 1428.5419 ANGLE = 3691.2810 DIHED = 5377.6570 1-4 NB = 1777.8391 1-4 EEL = 24293.8505 VDWAALS = 52401.9301 EELEC = -485087.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 354648.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318023.6592 EKtot = 78115.7777 EPtot = -396139.4368 BOND = 1365.7088 ANGLE = 3677.6744 DIHED = 5358.9824 1-4 NB = 1823.1205 1-4 EEL = 24408.3460 VDWAALS = 52851.2406 EELEC = -485624.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 354649.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318023.6382 EKtot = 78381.1605 EPtot = -396404.7987 BOND = 1429.0387 ANGLE = 3637.3973 DIHED = 5376.4083 1-4 NB = 1783.7281 1-4 EEL = 24336.0007 VDWAALS = 52335.9540 EELEC = -485303.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 354650.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318023.3355 EKtot = 78007.3484 EPtot = -396030.6839 BOND = 1312.9758 ANGLE = 3718.0861 DIHED = 5376.5975 1-4 NB = 1815.9275 1-4 EEL = 24377.7439 VDWAALS = 52182.0539 EELEC = -484814.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 354651.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318021.9871 EKtot = 78210.1856 EPtot = -396232.1728 BOND = 1352.4216 ANGLE = 3757.6741 DIHED = 5357.2116 1-4 NB = 1795.7494 1-4 EEL = 24369.9327 VDWAALS = 52774.9736 EELEC = -485640.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 354652.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318022.5048 EKtot = 77990.2444 EPtot = -396012.7492 BOND = 1398.7963 ANGLE = 3647.5561 DIHED = 5388.6852 1-4 NB = 1788.6883 1-4 EEL = 24350.5147 VDWAALS = 52474.0581 EELEC = -485061.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 354653.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318022.5721 EKtot = 77939.7143 EPtot = -395962.2864 BOND = 1346.5363 ANGLE = 3741.4102 DIHED = 5384.0179 1-4 NB = 1791.2704 1-4 EEL = 24368.9997 VDWAALS = 52384.6102 EELEC = -484979.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 354654.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318020.9942 EKtot = 78240.5706 EPtot = -396261.5647 BOND = 1318.7881 ANGLE = 3704.7206 DIHED = 5420.5210 1-4 NB = 1787.4531 1-4 EEL = 24359.6446 VDWAALS = 52518.6672 EELEC = -485371.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 354655.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318022.7731 EKtot = 78416.8337 EPtot = -396439.6068 BOND = 1352.7929 ANGLE = 3656.1044 DIHED = 5388.0493 1-4 NB = 1827.4129 1-4 EEL = 24363.9456 VDWAALS = 53033.7259 EELEC = -486061.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 354656.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318021.8318 EKtot = 78032.6096 EPtot = -396054.4414 BOND = 1374.4228 ANGLE = 3775.1389 DIHED = 5374.3190 1-4 NB = 1799.5746 1-4 EEL = 24387.7343 VDWAALS = 52599.8242 EELEC = -485365.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 354657.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318023.7142 EKtot = 78033.7976 EPtot = -396057.5119 BOND = 1350.4976 ANGLE = 3658.5492 DIHED = 5342.0623 1-4 NB = 1831.8897 1-4 EEL = 24401.8534 VDWAALS = 51980.2145 EELEC = -484622.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 354658.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318023.3602 EKtot = 78334.6176 EPtot = -396357.9778 BOND = 1388.5889 ANGLE = 3629.9134 DIHED = 5357.1171 1-4 NB = 1773.4380 1-4 EEL = 24347.2932 VDWAALS = 52167.5502 EELEC = -485021.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 354659.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318020.9711 EKtot = 78170.5444 EPtot = -396191.5155 BOND = 1374.7414 ANGLE = 3660.6674 DIHED = 5363.7291 1-4 NB = 1785.9963 1-4 EEL = 24415.8186 VDWAALS = 52597.0896 EELEC = -485389.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9320E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 354660.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318023.2141 EKtot = 78432.9081 EPtot = -396456.1222 BOND = 1462.0405 ANGLE = 3648.8244 DIHED = 5363.2782 1-4 NB = 1771.3386 1-4 EEL = 24363.9892 VDWAALS = 52472.9758 EELEC = -485538.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 354661.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318022.2944 EKtot = 77945.6613 EPtot = -395967.9557 BOND = 1387.0998 ANGLE = 3729.0381 DIHED = 5417.5346 1-4 NB = 1792.9672 1-4 EEL = 24366.0765 VDWAALS = 52320.4584 EELEC = -484981.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 354662.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318023.9415 EKtot = 78312.7006 EPtot = -396336.6420 BOND = 1379.4853 ANGLE = 3634.0363 DIHED = 5405.3464 1-4 NB = 1797.6331 1-4 EEL = 24321.6649 VDWAALS = 51622.1776 EELEC = -484496.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 354663.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318021.3971 EKtot = 78018.7471 EPtot = -396040.1442 BOND = 1360.1632 ANGLE = 3736.9471 DIHED = 5376.8313 1-4 NB = 1802.8580 1-4 EEL = 24382.1555 VDWAALS = 52289.3828 EELEC = -484988.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 354664.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318022.2431 EKtot = 78077.2127 EPtot = -396099.4558 BOND = 1388.8040 ANGLE = 3624.1093 DIHED = 5341.9719 1-4 NB = 1778.2223 1-4 EEL = 24257.0532 VDWAALS = 52792.7571 EELEC = -485282.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 354665.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318022.5303 EKtot = 78152.6800 EPtot = -396175.2103 BOND = 1337.6887 ANGLE = 3684.3753 DIHED = 5374.1345 1-4 NB = 1795.8146 1-4 EEL = 24317.8811 VDWAALS = 52435.3430 EELEC = -485120.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 354666.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318023.0256 EKtot = 78316.6740 EPtot = -396339.6996 BOND = 1404.4690 ANGLE = 3647.9860 DIHED = 5332.8118 1-4 NB = 1788.1727 1-4 EEL = 24324.0575 VDWAALS = 52079.3474 EELEC = -484916.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 354667.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318021.7223 EKtot = 78335.7583 EPtot = -396357.4806 BOND = 1370.0680 ANGLE = 3756.1530 DIHED = 5409.3259 1-4 NB = 1760.8926 1-4 EEL = 24383.8479 VDWAALS = 52506.8880 EELEC = -485544.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 354668.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318024.6349 EKtot = 78375.9993 EPtot = -396400.6342 BOND = 1320.5899 ANGLE = 3609.8913 DIHED = 5360.3203 1-4 NB = 1824.2969 1-4 EEL = 24422.9907 VDWAALS = 52638.3231 EELEC = -485577.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 354669.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318022.7165 EKtot = 77900.6504 EPtot = -395923.3668 BOND = 1413.9072 ANGLE = 3650.6001 DIHED = 5373.6581 1-4 NB = 1801.7468 1-4 EEL = 24372.2652 VDWAALS = 52594.0193 EELEC = -485129.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 354670.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318022.6186 EKtot = 78296.5054 EPtot = -396319.1241 BOND = 1363.0353 ANGLE = 3709.9235 DIHED = 5365.7796 1-4 NB = 1773.7036 1-4 EEL = 24380.0104 VDWAALS = 52940.7107 EELEC = -485852.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2824E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 354671.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318022.1436 EKtot = 78214.0281 EPtot = -396236.1717 BOND = 1400.4306 ANGLE = 3716.0039 DIHED = 5339.4217 1-4 NB = 1815.3236 1-4 EEL = 24373.1353 VDWAALS = 53328.0658 EELEC = -486208.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9264E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 354672.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318020.1764 EKtot = 78077.9599 EPtot = -396098.1362 BOND = 1415.3514 ANGLE = 3779.4362 DIHED = 5342.6147 1-4 NB = 1753.5062 1-4 EEL = 24277.3505 VDWAALS = 52465.2222 EELEC = -485131.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 354673.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318021.1516 EKtot = 78076.6236 EPtot = -396097.7752 BOND = 1392.8340 ANGLE = 3697.7086 DIHED = 5413.8585 1-4 NB = 1795.4111 1-4 EEL = 24357.9060 VDWAALS = 52539.0308 EELEC = -485294.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 354674.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318022.3186 EKtot = 78297.7369 EPtot = -396320.0556 BOND = 1371.9510 ANGLE = 3743.1324 DIHED = 5429.6599 1-4 NB = 1791.4303 1-4 EEL = 24341.5802 VDWAALS = 52674.4419 EELEC = -485672.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 354675.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318023.9262 EKtot = 78476.5505 EPtot = -396500.4767 BOND = 1400.3238 ANGLE = 3731.0476 DIHED = 5370.1374 1-4 NB = 1778.3759 1-4 EEL = 24329.4128 VDWAALS = 52868.5403 EELEC = -485978.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 354676.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318022.0876 EKtot = 78063.0112 EPtot = -396085.0988 BOND = 1436.7069 ANGLE = 3645.3571 DIHED = 5398.1784 1-4 NB = 1785.0904 1-4 EEL = 24309.8789 VDWAALS = 52107.1565 EELEC = -484767.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 354677.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318022.5048 EKtot = 77920.0921 EPtot = -395942.5969 BOND = 1413.9225 ANGLE = 3704.4782 DIHED = 5396.2645 1-4 NB = 1807.3475 1-4 EEL = 24358.9186 VDWAALS = 52336.6469 EELEC = -484960.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4140E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 354678.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318021.3966 EKtot = 78129.8992 EPtot = -396151.2957 BOND = 1417.8178 ANGLE = 3744.5329 DIHED = 5405.2604 1-4 NB = 1810.7050 1-4 EEL = 24392.5268 VDWAALS = 52695.0132 EELEC = -485617.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 354679.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318020.8056 EKtot = 77944.3250 EPtot = -395965.1306 BOND = 1422.8723 ANGLE = 3734.8556 DIHED = 5382.4999 1-4 NB = 1807.4274 1-4 EEL = 24372.3681 VDWAALS = 51484.2008 EELEC = -484169.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 354680.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318022.0740 EKtot = 78303.5530 EPtot = -396325.6270 BOND = 1415.9269 ANGLE = 3730.4174 DIHED = 5371.2292 1-4 NB = 1795.9649 1-4 EEL = 24344.9547 VDWAALS = 52377.7381 EELEC = -485361.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 354681.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318023.1674 EKtot = 78448.8037 EPtot = -396471.9711 BOND = 1373.3657 ANGLE = 3689.7209 DIHED = 5387.2015 1-4 NB = 1817.1883 1-4 EEL = 24381.5199 VDWAALS = 52629.7105 EELEC = -485750.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 354682.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318023.1536 EKtot = 78049.9412 EPtot = -396073.0948 BOND = 1435.0126 ANGLE = 3681.4980 DIHED = 5391.2078 1-4 NB = 1779.5373 1-4 EEL = 24351.7179 VDWAALS = 52875.4757 EELEC = -485587.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 354683.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318021.9683 EKtot = 78054.7457 EPtot = -396076.7140 BOND = 1399.8405 ANGLE = 3785.3969 DIHED = 5393.2657 1-4 NB = 1756.8658 1-4 EEL = 24378.6629 VDWAALS = 52491.6218 EELEC = -485282.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 354684.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318022.5872 EKtot = 78256.1043 EPtot = -396278.6915 BOND = 1379.8939 ANGLE = 3664.3775 DIHED = 5375.5752 1-4 NB = 1796.2353 1-4 EEL = 24381.5097 VDWAALS = 52506.6755 EELEC = -485382.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 354685.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318021.2685 EKtot = 77994.4596 EPtot = -396015.7281 BOND = 1395.6990 ANGLE = 3804.1229 DIHED = 5393.2060 1-4 NB = 1776.4100 1-4 EEL = 24286.3220 VDWAALS = 52306.2049 EELEC = -484977.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 354686.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318022.5885 EKtot = 78187.5814 EPtot = -396210.1699 BOND = 1376.3292 ANGLE = 3735.9912 DIHED = 5416.6008 1-4 NB = 1819.8885 1-4 EEL = 24413.5171 VDWAALS = 52378.5681 EELEC = -485351.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 354687.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318021.3752 EKtot = 77755.1328 EPtot = -395776.5081 BOND = 1329.1290 ANGLE = 3781.9105 DIHED = 5385.8399 1-4 NB = 1775.4731 1-4 EEL = 24399.6266 VDWAALS = 52238.9420 EELEC = -484687.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 354688.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318022.2691 EKtot = 78109.0512 EPtot = -396131.3203 BOND = 1438.4375 ANGLE = 3722.0803 DIHED = 5383.3188 1-4 NB = 1777.9262 1-4 EEL = 24434.2296 VDWAALS = 52641.8977 EELEC = -485529.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 354689.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318022.0865 EKtot = 78113.3195 EPtot = -396135.4060 BOND = 1398.6938 ANGLE = 3777.7393 DIHED = 5400.0613 1-4 NB = 1806.2412 1-4 EEL = 24346.1580 VDWAALS = 52457.4484 EELEC = -485321.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 354690.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318021.9677 EKtot = 78262.8595 EPtot = -396284.8272 BOND = 1404.3575 ANGLE = 3754.0208 DIHED = 5394.3296 1-4 NB = 1786.9609 1-4 EEL = 24363.0128 VDWAALS = 52262.6402 EELEC = -485250.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 354691.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318022.1783 EKtot = 78115.6919 EPtot = -396137.8702 BOND = 1426.1959 ANGLE = 3759.7514 DIHED = 5403.0104 1-4 NB = 1777.9743 1-4 EEL = 24387.3675 VDWAALS = 53125.2191 EELEC = -486017.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 354692.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318022.4755 EKtot = 78138.4293 EPtot = -396160.9048 BOND = 1414.8670 ANGLE = 3719.1938 DIHED = 5401.7077 1-4 NB = 1791.0648 1-4 EEL = 24268.7518 VDWAALS = 52602.6750 EELEC = -485359.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 354693.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318022.7543 EKtot = 78109.4011 EPtot = -396132.1554 BOND = 1455.0357 ANGLE = 3688.5562 DIHED = 5346.1854 1-4 NB = 1806.0892 1-4 EEL = 24319.3296 VDWAALS = 52647.1970 EELEC = -485394.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 354694.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318023.3740 EKtot = 78032.2851 EPtot = -396055.6591 BOND = 1365.6001 ANGLE = 3668.7676 DIHED = 5402.4541 1-4 NB = 1804.3649 1-4 EEL = 24397.7319 VDWAALS = 52302.9135 EELEC = -484997.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 354695.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318022.6452 EKtot = 78048.7241 EPtot = -396071.3693 BOND = 1389.7000 ANGLE = 3757.0097 DIHED = 5385.6241 1-4 NB = 1803.0689 1-4 EEL = 24362.9850 VDWAALS = 51792.7724 EELEC = -484562.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 354696.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318021.6859 EKtot = 77817.5185 EPtot = -395839.2043 BOND = 1399.7040 ANGLE = 3795.5546 DIHED = 5410.0504 1-4 NB = 1778.0037 1-4 EEL = 24372.0390 VDWAALS = 52521.5614 EELEC = -485116.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 354697.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.3138 EKtot = 78049.7397 EPtot = -396072.0535 BOND = 1385.9215 ANGLE = 3704.0602 DIHED = 5397.2504 1-4 NB = 1831.2135 1-4 EEL = 24420.3977 VDWAALS = 52351.2399 EELEC = -485162.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 354698.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318021.0999 EKtot = 77857.6271 EPtot = -395878.7271 BOND = 1428.5070 ANGLE = 3713.3973 DIHED = 5388.5838 1-4 NB = 1788.1764 1-4 EEL = 24350.8418 VDWAALS = 51885.7182 EELEC = -484433.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 354699.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318020.4460 EKtot = 78061.3242 EPtot = -396081.7702 BOND = 1445.0740 ANGLE = 3669.6848 DIHED = 5439.6845 1-4 NB = 1754.0622 1-4 EEL = 24348.5549 VDWAALS = 52290.9398 EELEC = -485029.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 354700.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318023.6139 EKtot = 78314.5940 EPtot = -396338.2079 BOND = 1406.4654 ANGLE = 3669.3149 DIHED = 5355.5743 1-4 NB = 1774.8734 1-4 EEL = 24339.3929 VDWAALS = 52426.0343 EELEC = -485309.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 354701.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318021.6697 EKtot = 78108.4181 EPtot = -396130.0878 BOND = 1394.4819 ANGLE = 3669.0611 DIHED = 5393.9099 1-4 NB = 1793.4821 1-4 EEL = 24342.1651 VDWAALS = 52416.1632 EELEC = -485139.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 354702.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318021.0566 EKtot = 78152.9926 EPtot = -396174.0492 BOND = 1373.3787 ANGLE = 3712.6908 DIHED = 5414.9748 1-4 NB = 1804.3823 1-4 EEL = 24392.6242 VDWAALS = 52604.2019 EELEC = -485476.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 354703.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318024.0087 EKtot = 78355.3377 EPtot = -396379.3465 BOND = 1402.8322 ANGLE = 3714.8541 DIHED = 5393.0614 1-4 NB = 1792.2034 1-4 EEL = 24349.4516 VDWAALS = 52957.4991 EELEC = -485989.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 354704.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318023.8151 EKtot = 78168.3095 EPtot = -396192.1246 BOND = 1358.0217 ANGLE = 3761.4439 DIHED = 5385.3353 1-4 NB = 1777.1680 1-4 EEL = 24333.4006 VDWAALS = 52145.2523 EELEC = -484952.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 354705.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318022.3393 EKtot = 77936.6485 EPtot = -395958.9879 BOND = 1369.0169 ANGLE = 3770.8606 DIHED = 5385.5548 1-4 NB = 1799.4343 1-4 EEL = 24373.7758 VDWAALS = 52663.3733 EELEC = -485321.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 354706.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318020.7604 EKtot = 77816.0814 EPtot = -395836.8418 BOND = 1374.4772 ANGLE = 3685.5230 DIHED = 5399.4637 1-4 NB = 1806.0275 1-4 EEL = 24427.9843 VDWAALS = 52227.0673 EELEC = -484757.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 354707.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318020.9511 EKtot = 78056.0522 EPtot = -396077.0032 BOND = 1357.0768 ANGLE = 3787.3955 DIHED = 5371.6678 1-4 NB = 1834.3152 1-4 EEL = 24342.6223 VDWAALS = 52410.1349 EELEC = -485180.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 354708.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318022.4092 EKtot = 78084.3138 EPtot = -396106.7231 BOND = 1411.9623 ANGLE = 3694.0935 DIHED = 5379.7726 1-4 NB = 1775.5774 1-4 EEL = 24360.2097 VDWAALS = 52335.8475 EELEC = -485064.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 354709.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318024.1170 EKtot = 78432.0031 EPtot = -396456.1201 BOND = 1412.9163 ANGLE = 3739.8066 DIHED = 5429.7795 1-4 NB = 1774.0433 1-4 EEL = 24302.9329 VDWAALS = 52440.9760 EELEC = -485556.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 354710.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318022.3779 EKtot = 78050.3722 EPtot = -396072.7502 BOND = 1389.6668 ANGLE = 3673.7187 DIHED = 5412.9534 1-4 NB = 1765.0855 1-4 EEL = 24362.8126 VDWAALS = 52120.2624 EELEC = -484797.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 354711.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318021.5718 EKtot = 78094.3324 EPtot = -396115.9042 BOND = 1427.4825 ANGLE = 3688.2766 DIHED = 5385.9937 1-4 NB = 1818.6663 1-4 EEL = 24298.9749 VDWAALS = 52818.9075 EELEC = -485554.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 354712.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318023.8529 EKtot = 78252.9117 EPtot = -396276.7647 BOND = 1362.2037 ANGLE = 3717.1391 DIHED = 5388.6090 1-4 NB = 1789.5024 1-4 EEL = 24400.0837 VDWAALS = 52354.7212 EELEC = -485289.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 354713.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318022.8004 EKtot = 78149.1713 EPtot = -396171.9717 BOND = 1388.5580 ANGLE = 3648.6991 DIHED = 5357.6077 1-4 NB = 1792.4540 1-4 EEL = 24365.7054 VDWAALS = 52217.6136 EELEC = -484942.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 354714.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318024.0841 EKtot = 78351.5906 EPtot = -396375.6747 BOND = 1387.3829 ANGLE = 3725.3945 DIHED = 5349.1039 1-4 NB = 1793.6870 1-4 EEL = 24273.7941 VDWAALS = 52573.4135 EELEC = -485478.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 354715.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318021.5750 EKtot = 78050.4917 EPtot = -396072.0667 BOND = 1391.3360 ANGLE = 3746.0829 DIHED = 5378.4119 1-4 NB = 1798.3202 1-4 EEL = 24293.7820 VDWAALS = 53075.0347 EELEC = -485755.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 354716.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318023.1725 EKtot = 78355.0452 EPtot = -396378.2177 BOND = 1388.0252 ANGLE = 3644.2610 DIHED = 5418.4034 1-4 NB = 1785.5507 1-4 EEL = 24330.8352 VDWAALS = 52368.5979 EELEC = -485313.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 354717.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318023.6976 EKtot = 78042.3931 EPtot = -396066.0907 BOND = 1379.9552 ANGLE = 3649.1099 DIHED = 5433.5512 1-4 NB = 1775.5170 1-4 EEL = 24324.3919 VDWAALS = 52501.7581 EELEC = -485130.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 354718.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318023.4961 EKtot = 78257.9255 EPtot = -396281.4216 BOND = 1397.3565 ANGLE = 3609.0460 DIHED = 5353.8319 1-4 NB = 1811.1327 1-4 EEL = 24410.0840 VDWAALS = 52191.0232 EELEC = -485053.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 354719.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318022.7453 EKtot = 77988.1813 EPtot = -396010.9266 BOND = 1384.3940 ANGLE = 3641.6071 DIHED = 5392.9077 1-4 NB = 1795.8033 1-4 EEL = 24386.1698 VDWAALS = 52219.5445 EELEC = -484831.3531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 354720.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318022.1046 EKtot = 78126.2799 EPtot = -396148.3846 BOND = 1426.6298 ANGLE = 3694.7982 DIHED = 5370.6802 1-4 NB = 1785.3168 1-4 EEL = 24314.9545 VDWAALS = 52655.9199 EELEC = -485396.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 354721.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318022.5489 EKtot = 77932.6927 EPtot = -395955.2416 BOND = 1381.6895 ANGLE = 3627.1601 DIHED = 5390.2309 1-4 NB = 1791.7266 1-4 EEL = 24363.9354 VDWAALS = 52210.4229 EELEC = -484720.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 354722.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318022.4240 EKtot = 78259.4272 EPtot = -396281.8512 BOND = 1350.4183 ANGLE = 3691.6050 DIHED = 5396.3906 1-4 NB = 1772.0119 1-4 EEL = 24292.9979 VDWAALS = 52280.6605 EELEC = -485065.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 354723.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318024.0325 EKtot = 78096.0438 EPtot = -396120.0763 BOND = 1348.3931 ANGLE = 3785.4538 DIHED = 5386.7977 1-4 NB = 1733.6835 1-4 EEL = 24351.7794 VDWAALS = 52617.8125 EELEC = -485343.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 354724.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318021.4060 EKtot = 78010.6274 EPtot = -396032.0335 BOND = 1407.3142 ANGLE = 3654.5177 DIHED = 5397.1493 1-4 NB = 1796.7316 1-4 EEL = 24363.5726 VDWAALS = 52942.0497 EELEC = -485593.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 354725.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318021.6845 EKtot = 78129.9610 EPtot = -396151.6455 BOND = 1353.7459 ANGLE = 3661.0714 DIHED = 5414.3578 1-4 NB = 1762.6641 1-4 EEL = 24376.6612 VDWAALS = 52373.1982 EELEC = -485093.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 354726.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318022.3463 EKtot = 77908.9259 EPtot = -395931.2722 BOND = 1329.0798 ANGLE = 3679.5515 DIHED = 5356.4074 1-4 NB = 1762.8873 1-4 EEL = 24299.1749 VDWAALS = 52318.1418 EELEC = -484676.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 354727.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318024.0247 EKtot = 78410.4787 EPtot = -396434.5034 BOND = 1424.9651 ANGLE = 3601.0015 DIHED = 5392.5103 1-4 NB = 1760.7149 1-4 EEL = 24313.6938 VDWAALS = 52712.2027 EELEC = -485639.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 354728.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318022.3543 EKtot = 77773.0122 EPtot = -395795.3665 BOND = 1350.7091 ANGLE = 3684.8393 DIHED = 5310.4824 1-4 NB = 1808.8378 1-4 EEL = 24391.7387 VDWAALS = 52303.7186 EELEC = -484645.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9663E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 354729.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318024.2019 EKtot = 78071.4953 EPtot = -396095.6972 BOND = 1452.6400 ANGLE = 3562.9736 DIHED = 5383.9092 1-4 NB = 1791.1482 1-4 EEL = 24308.1456 VDWAALS = 52240.4945 EELEC = -484835.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 354730.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318022.9678 EKtot = 78057.3880 EPtot = -396080.3558 BOND = 1360.0780 ANGLE = 3623.8203 DIHED = 5391.4391 1-4 NB = 1813.6146 1-4 EEL = 24413.9961 VDWAALS = 52659.9442 EELEC = -485343.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 354731.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318023.5955 EKtot = 78193.0335 EPtot = -396216.6290 BOND = 1369.7619 ANGLE = 3676.2702 DIHED = 5408.4895 1-4 NB = 1783.2170 1-4 EEL = 24422.2506 VDWAALS = 52458.2837 EELEC = -485334.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 354732.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318022.6997 EKtot = 78127.9281 EPtot = -396150.6279 BOND = 1336.2874 ANGLE = 3648.8132 DIHED = 5384.7505 1-4 NB = 1790.1278 1-4 EEL = 24367.2308 VDWAALS = 52535.6779 EELEC = -485213.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 354733.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318023.3179 EKtot = 78302.9377 EPtot = -396326.2556 BOND = 1356.6450 ANGLE = 3636.2778 DIHED = 5394.0828 1-4 NB = 1806.1170 1-4 EEL = 24341.0921 VDWAALS = 52292.9729 EELEC = -485153.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 354734.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318023.4301 EKtot = 78064.4616 EPtot = -396087.8916 BOND = 1369.8772 ANGLE = 3660.0156 DIHED = 5336.7979 1-4 NB = 1798.6532 1-4 EEL = 24365.2341 VDWAALS = 52418.3830 EELEC = -485036.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 354735.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318022.6604 EKtot = 78424.4830 EPtot = -396447.1435 BOND = 1357.5257 ANGLE = 3760.1264 DIHED = 5360.9151 1-4 NB = 1775.4032 1-4 EEL = 24327.8860 VDWAALS = 52357.0597 EELEC = -485386.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 354736.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318022.5436 EKtot = 78425.7013 EPtot = -396448.2449 BOND = 1384.7194 ANGLE = 3681.3315 DIHED = 5326.1488 1-4 NB = 1780.4086 1-4 EEL = 24408.5865 VDWAALS = 52193.0799 EELEC = -485222.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 354737.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318022.7516 EKtot = 78107.3125 EPtot = -396130.0641 BOND = 1427.5038 ANGLE = 3693.8731 DIHED = 5386.6986 1-4 NB = 1785.9896 1-4 EEL = 24311.3837 VDWAALS = 52563.3428 EELEC = -485298.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 354738.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318022.3481 EKtot = 78097.3671 EPtot = -396119.7152 BOND = 1397.2742 ANGLE = 3738.8870 DIHED = 5367.4039 1-4 NB = 1819.8564 1-4 EEL = 24400.8352 VDWAALS = 52616.9781 EELEC = -485460.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 354739.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318022.0750 EKtot = 77991.0755 EPtot = -396013.1505 BOND = 1428.2302 ANGLE = 3699.9034 DIHED = 5331.0332 1-4 NB = 1801.4794 1-4 EEL = 24421.9545 VDWAALS = 52014.3147 EELEC = -484710.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 354740.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318021.8964 EKtot = 77827.2301 EPtot = -395849.1265 BOND = 1474.2346 ANGLE = 3773.2214 DIHED = 5386.9562 1-4 NB = 1761.0848 1-4 EEL = 24314.0251 VDWAALS = 52659.9476 EELEC = -485218.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 354741.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318022.3286 EKtot = 78137.8396 EPtot = -396160.1682 BOND = 1412.7172 ANGLE = 3765.5117 DIHED = 5354.6669 1-4 NB = 1794.1848 1-4 EEL = 24413.0108 VDWAALS = 52282.0375 EELEC = -485182.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 354742.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318022.1812 EKtot = 78183.5874 EPtot = -396205.7686 BOND = 1407.6307 ANGLE = 3763.0433 DIHED = 5372.9942 1-4 NB = 1779.5252 1-4 EEL = 24396.3750 VDWAALS = 52444.5696 EELEC = -485369.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 354743.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318022.8700 EKtot = 78156.6061 EPtot = -396179.4761 BOND = 1376.9548 ANGLE = 3673.6426 DIHED = 5397.6874 1-4 NB = 1805.7128 1-4 EEL = 24419.1907 VDWAALS = 52648.8838 EELEC = -485501.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 354744.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318021.5799 EKtot = 77911.9126 EPtot = -395933.4925 BOND = 1426.4888 ANGLE = 3735.8524 DIHED = 5367.9371 1-4 NB = 1796.9637 1-4 EEL = 24353.6540 VDWAALS = 52655.3424 EELEC = -485269.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 354745.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318021.9141 EKtot = 78214.9775 EPtot = -396236.8916 BOND = 1403.1074 ANGLE = 3692.4647 DIHED = 5432.6500 1-4 NB = 1790.9872 1-4 EEL = 24370.1955 VDWAALS = 52720.5691 EELEC = -485646.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 354746.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318022.8680 EKtot = 77907.5545 EPtot = -395930.4226 BOND = 1404.2078 ANGLE = 3642.7426 DIHED = 5366.8196 1-4 NB = 1796.2997 1-4 EEL = 24362.4578 VDWAALS = 52459.5408 EELEC = -484962.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 354747.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318024.5317 EKtot = 78185.7405 EPtot = -396210.2722 BOND = 1359.7606 ANGLE = 3680.4400 DIHED = 5354.7093 1-4 NB = 1809.8844 1-4 EEL = 24400.6144 VDWAALS = 52478.1703 EELEC = -485293.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 354748.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318024.8730 EKtot = 78038.3203 EPtot = -396063.1933 BOND = 1385.0903 ANGLE = 3644.1194 DIHED = 5377.5995 1-4 NB = 1761.1949 1-4 EEL = 24320.6557 VDWAALS = 52009.3455 EELEC = -484561.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 354749.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318021.4947 EKtot = 78200.8222 EPtot = -396222.3168 BOND = 1420.2953 ANGLE = 3721.5389 DIHED = 5348.8247 1-4 NB = 1797.5271 1-4 EEL = 24318.7510 VDWAALS = 52183.7289 EELEC = -485012.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 354750.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318023.3643 EKtot = 78103.5254 EPtot = -396126.8898 BOND = 1418.7485 ANGLE = 3601.2545 DIHED = 5417.9240 1-4 NB = 1784.7572 1-4 EEL = 24294.4664 VDWAALS = 51539.3263 EELEC = -484183.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 354751.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318022.5461 EKtot = 78322.4262 EPtot = -396344.9723 BOND = 1423.3346 ANGLE = 3693.2523 DIHED = 5405.7209 1-4 NB = 1780.5890 1-4 EEL = 24318.0867 VDWAALS = 52164.1190 EELEC = -485130.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 354752.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318022.9654 EKtot = 78054.6939 EPtot = -396077.6592 BOND = 1367.1266 ANGLE = 3617.0866 DIHED = 5404.3116 1-4 NB = 1801.5157 1-4 EEL = 24427.0004 VDWAALS = 52391.8369 EELEC = -485086.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 354753.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318022.4230 EKtot = 78078.1554 EPtot = -396100.5784 BOND = 1320.5848 ANGLE = 3639.6847 DIHED = 5397.5292 1-4 NB = 1823.9069 1-4 EEL = 24365.2462 VDWAALS = 52464.5473 EELEC = -485112.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 354754.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318023.4088 EKtot = 78049.3914 EPtot = -396072.8001 BOND = 1379.0777 ANGLE = 3629.1828 DIHED = 5355.3990 1-4 NB = 1792.8999 1-4 EEL = 24385.3096 VDWAALS = 52240.3347 EELEC = -484855.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 354755.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318023.2182 EKtot = 78147.0090 EPtot = -396170.2272 BOND = 1421.7520 ANGLE = 3650.4468 DIHED = 5366.3712 1-4 NB = 1812.1050 1-4 EEL = 24331.9935 VDWAALS = 52677.7989 EELEC = -485430.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 354756.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318022.3876 EKtot = 78042.8623 EPtot = -396065.2499 BOND = 1394.2557 ANGLE = 3669.9203 DIHED = 5426.3035 1-4 NB = 1780.3854 1-4 EEL = 24383.8215 VDWAALS = 52374.4536 EELEC = -485094.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 354757.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318021.1050 EKtot = 78003.3314 EPtot = -396024.4363 BOND = 1375.4479 ANGLE = 3742.5564 DIHED = 5439.6353 1-4 NB = 1813.7314 1-4 EEL = 24357.1327 VDWAALS = 52231.9007 EELEC = -484984.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 354758.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318023.4548 EKtot = 77986.0291 EPtot = -396009.4839 BOND = 1415.8137 ANGLE = 3724.1239 DIHED = 5375.0096 1-4 NB = 1754.8275 1-4 EEL = 24312.6048 VDWAALS = 52555.5752 EELEC = -485147.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9402E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 354759.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318024.5011 EKtot = 78291.9198 EPtot = -396316.4209 BOND = 1398.3354 ANGLE = 3689.2389 DIHED = 5393.6668 1-4 NB = 1783.3193 1-4 EEL = 24363.3358 VDWAALS = 52598.6527 EELEC = -485542.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 354760.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318023.3215 EKtot = 77900.8973 EPtot = -395924.2188 BOND = 1435.9060 ANGLE = 3664.9010 DIHED = 5401.5101 1-4 NB = 1783.5532 1-4 EEL = 24408.5361 VDWAALS = 52778.6351 EELEC = -485397.2604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 354761.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318022.4932 EKtot = 78218.8719 EPtot = -396241.3651 BOND = 1376.9292 ANGLE = 3712.1713 DIHED = 5409.2364 1-4 NB = 1770.8646 1-4 EEL = 24368.6518 VDWAALS = 52771.1608 EELEC = -485650.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 354762.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318022.5788 EKtot = 78091.2173 EPtot = -396113.7960 BOND = 1380.1852 ANGLE = 3648.1925 DIHED = 5396.8226 1-4 NB = 1818.5795 1-4 EEL = 24362.3400 VDWAALS = 52747.8487 EELEC = -485467.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 354763.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318022.0941 EKtot = 78120.4045 EPtot = -396142.4986 BOND = 1420.0318 ANGLE = 3705.8569 DIHED = 5374.6078 1-4 NB = 1778.1886 1-4 EEL = 24322.4276 VDWAALS = 52084.1356 EELEC = -484827.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 354764.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318021.2552 EKtot = 77986.1993 EPtot = -396007.4545 BOND = 1388.7693 ANGLE = 3725.4643 DIHED = 5397.1454 1-4 NB = 1803.8010 1-4 EEL = 24302.5875 VDWAALS = 52850.3179 EELEC = -485475.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9794E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 354765.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318022.6185 EKtot = 78282.5273 EPtot = -396305.1458 BOND = 1416.9587 ANGLE = 3670.6514 DIHED = 5411.8680 1-4 NB = 1781.3861 1-4 EEL = 24306.9289 VDWAALS = 52536.7981 EELEC = -485429.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 354766.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318022.8860 EKtot = 78206.4809 EPtot = -396229.3669 BOND = 1370.3710 ANGLE = 3720.1351 DIHED = 5384.4077 1-4 NB = 1804.0292 1-4 EEL = 24315.0184 VDWAALS = 52316.7012 EELEC = -485140.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 354767.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318022.9072 EKtot = 78381.0322 EPtot = -396403.9394 BOND = 1349.4339 ANGLE = 3679.3199 DIHED = 5374.1892 1-4 NB = 1782.9944 1-4 EEL = 24373.6948 VDWAALS = 52550.4388 EELEC = -485514.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 354768.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318023.3578 EKtot = 78443.5281 EPtot = -396466.8859 BOND = 1403.9176 ANGLE = 3618.6076 DIHED = 5369.5843 1-4 NB = 1802.5909 1-4 EEL = 24396.8924 VDWAALS = 52682.9747 EELEC = -485741.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 354769.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318021.8828 EKtot = 77949.7723 EPtot = -395971.6552 BOND = 1413.8595 ANGLE = 3659.6232 DIHED = 5317.1838 1-4 NB = 1788.8516 1-4 EEL = 24394.5390 VDWAALS = 52643.9893 EELEC = -485189.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 354770.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318023.7945 EKtot = 78226.8992 EPtot = -396250.6937 BOND = 1341.3735 ANGLE = 3657.4774 DIHED = 5391.6264 1-4 NB = 1794.3603 1-4 EEL = 24386.7494 VDWAALS = 52568.0396 EELEC = -485390.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 354771.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318020.8195 EKtot = 77909.2633 EPtot = -395930.0828 BOND = 1368.2106 ANGLE = 3711.7261 DIHED = 5384.5990 1-4 NB = 1778.2929 1-4 EEL = 24329.0719 VDWAALS = 51735.0697 EELEC = -484237.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 354772.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318021.8630 EKtot = 78062.7893 EPtot = -396084.6523 BOND = 1353.7280 ANGLE = 3664.1893 DIHED = 5393.7082 1-4 NB = 1779.5472 1-4 EEL = 24400.8683 VDWAALS = 52140.0951 EELEC = -484816.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 354773.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318022.7256 EKtot = 77985.8422 EPtot = -396008.5678 BOND = 1336.1915 ANGLE = 3636.9868 DIHED = 5355.7731 1-4 NB = 1807.5284 1-4 EEL = 24385.8835 VDWAALS = 51942.8851 EELEC = -484473.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 354774.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318021.5858 EKtot = 78396.9964 EPtot = -396418.5822 BOND = 1334.7350 ANGLE = 3704.9709 DIHED = 5386.5933 1-4 NB = 1770.1948 1-4 EEL = 24349.2140 VDWAALS = 52225.6106 EELEC = -485189.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 354775.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318021.6666 EKtot = 78145.9254 EPtot = -396167.5920 BOND = 1394.8227 ANGLE = 3645.1488 DIHED = 5382.3254 1-4 NB = 1770.8186 1-4 EEL = 24394.7218 VDWAALS = 52506.1386 EELEC = -485261.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 354776.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318023.4904 EKtot = 78448.3782 EPtot = -396471.8686 BOND = 1358.4251 ANGLE = 3677.3435 DIHED = 5403.0669 1-4 NB = 1785.7078 1-4 EEL = 24349.0214 VDWAALS = 52663.9814 EELEC = -485709.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 354777.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318023.6674 EKtot = 77770.6285 EPtot = -395794.2958 BOND = 1450.0681 ANGLE = 3626.8139 DIHED = 5363.8529 1-4 NB = 1796.2753 1-4 EEL = 24320.5137 VDWAALS = 52716.4615 EELEC = -485068.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 354778.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318023.6885 EKtot = 78542.7698 EPtot = -396566.4583 BOND = 1350.8483 ANGLE = 3674.7933 DIHED = 5366.8683 1-4 NB = 1767.3654 1-4 EEL = 24373.0075 VDWAALS = 52518.1703 EELEC = -485617.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 354779.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318023.0145 EKtot = 78219.6803 EPtot = -396242.6948 BOND = 1389.5178 ANGLE = 3683.8159 DIHED = 5370.3859 1-4 NB = 1792.5706 1-4 EEL = 24350.2829 VDWAALS = 52514.2993 EELEC = -485343.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 354780.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318022.5627 EKtot = 78405.9753 EPtot = -396428.5380 BOND = 1372.2824 ANGLE = 3702.1604 DIHED = 5398.3200 1-4 NB = 1786.7262 1-4 EEL = 24356.0014 VDWAALS = 52425.8358 EELEC = -485469.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 354781.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318022.4507 EKtot = 77925.0333 EPtot = -395947.4840 BOND = 1384.1036 ANGLE = 3725.3227 DIHED = 5372.3934 1-4 NB = 1796.2269 1-4 EEL = 24366.9055 VDWAALS = 52739.6236 EELEC = -485332.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 354782.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318023.5375 EKtot = 78050.7507 EPtot = -396074.2881 BOND = 1391.0194 ANGLE = 3671.0604 DIHED = 5433.2540 1-4 NB = 1787.0352 1-4 EEL = 24407.1635 VDWAALS = 52193.6780 EELEC = -484957.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 354783.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318022.2378 EKtot = 78147.5619 EPtot = -396169.7998 BOND = 1354.7789 ANGLE = 3765.7361 DIHED = 5395.0450 1-4 NB = 1765.6282 1-4 EEL = 24351.1314 VDWAALS = 52047.0357 EELEC = -484849.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 354784.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318021.5067 EKtot = 77927.1681 EPtot = -395948.6748 BOND = 1422.6295 ANGLE = 3653.2641 DIHED = 5405.0051 1-4 NB = 1839.7482 1-4 EEL = 24343.7332 VDWAALS = 52332.4918 EELEC = -484945.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 354785.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318021.1210 EKtot = 77992.9567 EPtot = -396014.0777 BOND = 1373.8132 ANGLE = 3787.6733 DIHED = 5360.0185 1-4 NB = 1804.1962 1-4 EEL = 24366.2350 VDWAALS = 52393.5871 EELEC = -485099.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 354786.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318024.2663 EKtot = 78086.6902 EPtot = -396110.9565 BOND = 1402.7884 ANGLE = 3638.9755 DIHED = 5419.3785 1-4 NB = 1804.8024 1-4 EEL = 24434.0322 VDWAALS = 53019.0583 EELEC = -485829.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 354787.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318024.3803 EKtot = 78299.4780 EPtot = -396323.8583 BOND = 1419.7212 ANGLE = 3682.2479 DIHED = 5380.9949 1-4 NB = 1774.1432 1-4 EEL = 24349.7250 VDWAALS = 52920.1771 EELEC = -485850.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 354788.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318022.4205 EKtot = 78019.4003 EPtot = -396041.8208 BOND = 1398.1031 ANGLE = 3697.0415 DIHED = 5393.3798 1-4 NB = 1774.1978 1-4 EEL = 24394.4077 VDWAALS = 52648.5494 EELEC = -485347.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 354789.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318024.1583 EKtot = 78124.8969 EPtot = -396149.0552 BOND = 1416.6562 ANGLE = 3706.8633 DIHED = 5367.7423 1-4 NB = 1792.7635 1-4 EEL = 24373.4840 VDWAALS = 52837.0535 EELEC = -485643.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 354790.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318023.8964 EKtot = 78145.8407 EPtot = -396169.7371 BOND = 1372.1977 ANGLE = 3663.4492 DIHED = 5404.8805 1-4 NB = 1820.5025 1-4 EEL = 24343.0446 VDWAALS = 52249.8781 EELEC = -485023.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 354791.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318023.7299 EKtot = 77934.5450 EPtot = -395958.2749 BOND = 1430.7707 ANGLE = 3660.3858 DIHED = 5392.0620 1-4 NB = 1802.7960 1-4 EEL = 24399.3101 VDWAALS = 52636.6629 EELEC = -485280.2624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 354792.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318022.8022 EKtot = 78278.6634 EPtot = -396301.4657 BOND = 1373.2020 ANGLE = 3699.9737 DIHED = 5347.3246 1-4 NB = 1781.5069 1-4 EEL = 24350.6362 VDWAALS = 52645.7533 EELEC = -485499.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 354793.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318023.6478 EKtot = 78370.6024 EPtot = -396394.2502 BOND = 1398.0280 ANGLE = 3769.8999 DIHED = 5395.7548 1-4 NB = 1763.0795 1-4 EEL = 24371.2746 VDWAALS = 52348.0050 EELEC = -485440.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 354794.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318023.5924 EKtot = 78051.3175 EPtot = -396074.9099 BOND = 1357.0811 ANGLE = 3717.4094 DIHED = 5386.4043 1-4 NB = 1795.0479 1-4 EEL = 24415.8548 VDWAALS = 52556.7595 EELEC = -485303.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 354795.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318021.9821 EKtot = 78110.0759 EPtot = -396132.0580 BOND = 1393.3936 ANGLE = 3710.6432 DIHED = 5402.6487 1-4 NB = 1774.9614 1-4 EEL = 24405.9079 VDWAALS = 52697.0443 EELEC = -485516.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 354796.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318024.4111 EKtot = 78323.6842 EPtot = -396348.0953 BOND = 1411.5935 ANGLE = 3705.9678 DIHED = 5379.4217 1-4 NB = 1783.1485 1-4 EEL = 24368.6545 VDWAALS = 52430.4418 EELEC = -485427.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 354797.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318023.8690 EKtot = 78130.2185 EPtot = -396154.0875 BOND = 1372.4804 ANGLE = 3687.3422 DIHED = 5391.3518 1-4 NB = 1774.4612 1-4 EEL = 24334.6403 VDWAALS = 52560.1616 EELEC = -485274.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 354798.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318023.1017 EKtot = 77942.3297 EPtot = -395965.4314 BOND = 1433.2530 ANGLE = 3691.6643 DIHED = 5360.4204 1-4 NB = 1804.8268 1-4 EEL = 24350.9564 VDWAALS = 51797.3918 EELEC = -484403.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 354799.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318022.1666 EKtot = 78213.1266 EPtot = -396235.2932 BOND = 1346.4692 ANGLE = 3785.0260 DIHED = 5376.8895 1-4 NB = 1806.1337 1-4 EEL = 24334.3955 VDWAALS = 52379.1008 EELEC = -485263.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 354800.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318022.3297 EKtot = 78069.5839 EPtot = -396091.9136 BOND = 1397.3855 ANGLE = 3689.4533 DIHED = 5386.5079 1-4 NB = 1804.7705 1-4 EEL = 24473.3250 VDWAALS = 52584.0009 EELEC = -485427.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 354800.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318023.1510 EKtot = 78140.5563 EPtot = -396163.7073 BOND = 1390.7027 ANGLE = 3700.5845 DIHED = 5383.9015 1-4 NB = 1792.8106 1-4 EEL = 24357.5291 VDWAALS = 52429.8566 EELEC = -485219.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7481E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 354800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 0.9913 EKtot = 168.5384 EPtot = 168.8565 BOND = 29.5417 ANGLE = 45.3476 DIHED = 24.5109 1-4 NB = 17.7306 1-4 EEL = 42.9717 VDWAALS = 306.3808 EELEC = 373.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1471 Ewald error estimate: 0.4329E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8321.83 29.01 | Nonbond 19618.67 68.38 | Bond 4.00 0.01 | Angle 29.88 0.10 | Dihedral 119.74 0.42 | Shake 162.33 0.57 | RunMD 431.87 1.51 | Other 1.19 0.00 | ------------------------------ | Total 28689.51 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 897.15 3.13 | Build List 920.24 3.21 | --------------------------------- | Total 1817.39 6.33 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11407.45 39.76 | Exclude Masked 252.06 0.88 | Other 1259.82 4.39 | --------------------------------- | Total 12919.33 45.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 340.89 1.19 | Grid Charges 276.04 0.96 | Scalar Sum 1305.98 4.55 | Gradient Sum 457.94 1.60 | FFT 2443.72 8.52 | --------------------------------- | Total 4824.56 16.82 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.19 0.16 | Image Reassign 10.61 0.04 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 56.85 0.20 | Master Setup CPU time: 1.03 seconds | Master NonSetup CPU time: 30183.97 seconds | Master Total CPU time: 30184.99 seconds 8.38 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 30289 seconds | Master Total wall time: 30290 seconds 8.41 hours