------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/13/2008 at 02:55:21 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod161.out | INPCRD: 123_1SVT_chainA_apo_prod160.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod161.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod161.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 =158800.000 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 3924115 | Nonbonded Pairs Initial Allocation: 628862 | Running AMBER/MPI version on 160 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) = 158801.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318197.1782 EKtot = 77867.4220 EPtot = -396064.6002 BOND = 1405.8853 ANGLE = 3738.8240 DIHED = 5415.5774 1-4 NB = 1776.2887 1-4 EEL = 24388.8199 VDWAALS = 52256.9071 EELEC = -485046.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 158802.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318195.7287 EKtot = 78423.1809 EPtot = -396618.9096 BOND = 1388.1570 ANGLE = 3783.0247 DIHED = 5394.0228 1-4 NB = 1792.2569 1-4 EEL = 24349.9464 VDWAALS = 52619.9478 EELEC = -485946.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 158803.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318196.7855 EKtot = 77828.1366 EPtot = -396024.9221 BOND = 1373.7578 ANGLE = 3747.5347 DIHED = 5399.2413 1-4 NB = 1790.3651 1-4 EEL = 24362.6472 VDWAALS = 52837.2132 EELEC = -485535.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 158804.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318198.2346 EKtot = 78032.4527 EPtot = -396230.6873 BOND = 1354.8688 ANGLE = 3670.0294 DIHED = 5406.5762 1-4 NB = 1801.3051 1-4 EEL = 24445.1966 VDWAALS = 52864.3678 EELEC = -485773.0312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 158805.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318199.0965 EKtot = 78323.4371 EPtot = -396522.5335 BOND = 1367.9225 ANGLE = 3749.8035 DIHED = 5441.5982 1-4 NB = 1758.4428 1-4 EEL = 24380.8481 VDWAALS = 52467.7977 EELEC = -485688.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 158806.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.8410 EKtot = 77994.8907 EPtot = -396191.7317 BOND = 1403.4161 ANGLE = 3741.6587 DIHED = 5399.0792 1-4 NB = 1807.4895 1-4 EEL = 24358.1204 VDWAALS = 52358.7979 EELEC = -485260.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 158807.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318198.7583 EKtot = 78274.6754 EPtot = -396473.4336 BOND = 1401.4567 ANGLE = 3681.0615 DIHED = 5391.8182 1-4 NB = 1755.7781 1-4 EEL = 24420.3241 VDWAALS = 52629.4272 EELEC = -485753.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 158808.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318195.0680 EKtot = 77830.5896 EPtot = -396025.6576 BOND = 1405.3797 ANGLE = 3804.0553 DIHED = 5391.1517 1-4 NB = 1773.2506 1-4 EEL = 24303.4364 VDWAALS = 53053.8795 EELEC = -485756.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 158809.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318197.1664 EKtot = 78163.5157 EPtot = -396360.6820 BOND = 1362.8099 ANGLE = 3683.7448 DIHED = 5391.6620 1-4 NB = 1783.4306 1-4 EEL = 24367.4880 VDWAALS = 52430.8579 EELEC = -485380.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 158810.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318196.9599 EKtot = 77953.5238 EPtot = -396150.4837 BOND = 1398.3711 ANGLE = 3673.6779 DIHED = 5394.9371 1-4 NB = 1786.4104 1-4 EEL = 24451.7163 VDWAALS = 52487.9324 EELEC = -485343.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 158811.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318196.1575 EKtot = 77784.6777 EPtot = -395980.8353 BOND = 1413.5754 ANGLE = 3753.9824 DIHED = 5419.0668 1-4 NB = 1780.6099 1-4 EEL = 24406.5985 VDWAALS = 52044.1851 EELEC = -484798.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 158812.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318197.1728 EKtot = 77844.5318 EPtot = -396041.7047 BOND = 1398.8228 ANGLE = 3731.4341 DIHED = 5380.2384 1-4 NB = 1782.4940 1-4 EEL = 24355.4234 VDWAALS = 52908.6055 EELEC = -485598.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 158813.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -318198.0199 EKtot = 78565.5162 EPtot = -396763.5360 BOND = 1342.2004 ANGLE = 3696.9221 DIHED = 5401.2964 1-4 NB = 1809.7078 1-4 EEL = 24391.6609 VDWAALS = 52341.6130 EELEC = -485746.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 158814.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318197.8722 EKtot = 77929.3279 EPtot = -396127.2001 BOND = 1386.2825 ANGLE = 3752.0464 DIHED = 5389.1775 1-4 NB = 1783.1628 1-4 EEL = 24404.7675 VDWAALS = 52857.8770 EELEC = -485700.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 158815.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318198.2345 EKtot = 77983.3352 EPtot = -396181.5697 BOND = 1396.1668 ANGLE = 3729.6495 DIHED = 5365.7048 1-4 NB = 1752.0028 1-4 EEL = 24412.9954 VDWAALS = 52347.9116 EELEC = -485186.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 158816.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318197.5540 EKtot = 78100.6820 EPtot = -396298.2359 BOND = 1377.3157 ANGLE = 3729.3391 DIHED = 5362.6840 1-4 NB = 1776.9631 1-4 EEL = 24416.0464 VDWAALS = 52717.2584 EELEC = -485677.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 158817.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318196.7101 EKtot = 77972.8729 EPtot = -396169.5830 BOND = 1398.5539 ANGLE = 3719.7728 DIHED = 5405.4455 1-4 NB = 1763.6663 1-4 EEL = 24437.2694 VDWAALS = 52371.8014 EELEC = -485266.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 158818.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318198.0163 EKtot = 78241.0993 EPtot = -396439.1156 BOND = 1350.3193 ANGLE = 3689.4113 DIHED = 5379.4107 1-4 NB = 1772.6836 1-4 EEL = 24393.2538 VDWAALS = 52110.9532 EELEC = -485135.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 158819.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318196.6283 EKtot = 77862.6002 EPtot = -396059.2285 BOND = 1330.0699 ANGLE = 3769.2888 DIHED = 5395.5065 1-4 NB = 1788.1906 1-4 EEL = 24416.5356 VDWAALS = 52639.3056 EELEC = -485398.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 158820.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.1567 EKtot = 77958.0566 EPtot = -396153.2132 BOND = 1415.8770 ANGLE = 3723.7351 DIHED = 5369.9369 1-4 NB = 1804.5206 1-4 EEL = 24386.1543 VDWAALS = 52157.7851 EELEC = -485011.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 158821.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318197.4397 EKtot = 77931.8895 EPtot = -396129.3292 BOND = 1407.2624 ANGLE = 3728.5760 DIHED = 5369.0496 1-4 NB = 1812.3747 1-4 EEL = 24426.7011 VDWAALS = 52086.8367 EELEC = -484960.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 158822.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318197.3059 EKtot = 78061.4853 EPtot = -396258.7912 BOND = 1410.4120 ANGLE = 3604.9150 DIHED = 5387.6289 1-4 NB = 1785.0015 1-4 EEL = 24452.6663 VDWAALS = 52457.8630 EELEC = -485357.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 158823.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318196.6946 EKtot = 78167.2045 EPtot = -396363.8991 BOND = 1325.2448 ANGLE = 3714.7740 DIHED = 5395.3837 1-4 NB = 1791.6905 1-4 EEL = 24428.7216 VDWAALS = 52045.6740 EELEC = -485065.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 158824.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318195.4186 EKtot = 78114.0023 EPtot = -396309.4209 BOND = 1354.3857 ANGLE = 3636.2190 DIHED = 5393.7417 1-4 NB = 1742.0449 1-4 EEL = 24400.1604 VDWAALS = 52482.9502 EELEC = -485318.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 158825.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318197.2632 EKtot = 78183.7719 EPtot = -396381.0351 BOND = 1327.9910 ANGLE = 3678.2324 DIHED = 5386.7114 1-4 NB = 1790.9609 1-4 EEL = 24375.9264 VDWAALS = 52164.9740 EELEC = -485105.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 158826.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.7909 EKtot = 78053.8998 EPtot = -396249.6906 BOND = 1433.6707 ANGLE = 3651.0829 DIHED = 5386.1062 1-4 NB = 1807.8434 1-4 EEL = 24387.7441 VDWAALS = 52796.0272 EELEC = -485712.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 158827.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318197.1572 EKtot = 77822.3254 EPtot = -396019.4826 BOND = 1379.6993 ANGLE = 3710.6142 DIHED = 5372.7012 1-4 NB = 1768.1152 1-4 EEL = 24400.1263 VDWAALS = 52721.1784 EELEC = -485371.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 158828.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318196.8030 EKtot = 77947.9861 EPtot = -396144.7891 BOND = 1396.7650 ANGLE = 3688.6986 DIHED = 5422.1868 1-4 NB = 1794.4133 1-4 EEL = 24418.4341 VDWAALS = 52724.0042 EELEC = -485589.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 158829.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318196.8378 EKtot = 77955.3488 EPtot = -396152.1866 BOND = 1376.4756 ANGLE = 3748.3203 DIHED = 5397.1065 1-4 NB = 1777.5714 1-4 EEL = 24455.7700 VDWAALS = 52613.6100 EELEC = -485521.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 158830.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318199.3828 EKtot = 77992.2274 EPtot = -396191.6101 BOND = 1344.8862 ANGLE = 3694.0028 DIHED = 5348.0460 1-4 NB = 1779.6129 1-4 EEL = 24438.8354 VDWAALS = 52188.7685 EELEC = -484985.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 158831.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318196.6757 EKtot = 77768.8249 EPtot = -395965.5005 BOND = 1372.8519 ANGLE = 3719.1531 DIHED = 5379.2482 1-4 NB = 1798.2502 1-4 EEL = 24422.4159 VDWAALS = 52201.9204 EELEC = -484859.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 158832.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318195.4388 EKtot = 77763.2884 EPtot = -395958.7272 BOND = 1412.1923 ANGLE = 3764.6459 DIHED = 5426.0278 1-4 NB = 1755.2679 1-4 EEL = 24343.1644 VDWAALS = 52307.8336 EELEC = -484967.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 158833.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318197.8365 EKtot = 78030.4940 EPtot = -396228.3304 BOND = 1407.6938 ANGLE = 3687.9963 DIHED = 5422.7693 1-4 NB = 1778.8826 1-4 EEL = 24413.8744 VDWAALS = 52617.5147 EELEC = -485557.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3050E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 158834.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318198.0170 EKtot = 78150.1227 EPtot = -396348.1397 BOND = 1369.0785 ANGLE = 3700.1869 DIHED = 5379.5734 1-4 NB = 1765.2071 1-4 EEL = 24351.4049 VDWAALS = 52630.0498 EELEC = -485543.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 158835.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.2727 EKtot = 78157.7401 EPtot = -396355.0128 BOND = 1345.7949 ANGLE = 3765.2743 DIHED = 5419.5050 1-4 NB = 1780.8173 1-4 EEL = 24386.4988 VDWAALS = 52331.7620 EELEC = -485384.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 158836.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318199.5735 EKtot = 78375.3109 EPtot = -396574.8844 BOND = 1379.8917 ANGLE = 3671.5724 DIHED = 5402.4806 1-4 NB = 1807.1370 1-4 EEL = 24428.8245 VDWAALS = 52629.6206 EELEC = -485894.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 158837.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318196.0620 EKtot = 78281.4946 EPtot = -396477.5566 BOND = 1389.2862 ANGLE = 3715.9817 DIHED = 5368.9722 1-4 NB = 1802.9156 1-4 EEL = 24434.8600 VDWAALS = 52605.5491 EELEC = -485795.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 158838.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318197.7526 EKtot = 78186.3771 EPtot = -396384.1297 BOND = 1353.3494 ANGLE = 3743.0674 DIHED = 5387.8035 1-4 NB = 1805.0709 1-4 EEL = 24435.8016 VDWAALS = 52471.9316 EELEC = -485581.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 158839.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318197.8555 EKtot = 78369.3756 EPtot = -396567.2311 BOND = 1379.1505 ANGLE = 3720.4543 DIHED = 5407.1638 1-4 NB = 1804.8089 1-4 EEL = 24450.8531 VDWAALS = 52778.6621 EELEC = -486108.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 158840.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.5984 EKtot = 77940.5613 EPtot = -396137.1598 BOND = 1375.8753 ANGLE = 3736.7220 DIHED = 5385.9886 1-4 NB = 1758.8698 1-4 EEL = 24399.8258 VDWAALS = 52655.9602 EELEC = -485450.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 158841.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318197.7019 EKtot = 77941.1416 EPtot = -396138.8435 BOND = 1398.1661 ANGLE = 3700.4376 DIHED = 5385.0376 1-4 NB = 1778.4935 1-4 EEL = 24431.1253 VDWAALS = 52382.4823 EELEC = -485214.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 158842.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318197.7759 EKtot = 78419.3332 EPtot = -396617.1092 BOND = 1397.0165 ANGLE = 3699.0088 DIHED = 5390.2866 1-4 NB = 1801.5099 1-4 EEL = 24462.9429 VDWAALS = 52703.6476 EELEC = -486071.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 158843.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318198.8627 EKtot = 78096.9695 EPtot = -396295.8322 BOND = 1367.2767 ANGLE = 3655.5837 DIHED = 5374.6557 1-4 NB = 1790.8220 1-4 EEL = 24468.9759 VDWAALS = 52496.3703 EELEC = -485449.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 158844.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318196.8728 EKtot = 78037.6359 EPtot = -396234.5087 BOND = 1357.6378 ANGLE = 3724.6389 DIHED = 5411.5881 1-4 NB = 1794.7276 1-4 EEL = 24463.6840 VDWAALS = 52243.4389 EELEC = -485230.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 158845.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318195.0747 EKtot = 77797.8039 EPtot = -395992.8786 BOND = 1389.1404 ANGLE = 3689.9397 DIHED = 5407.7740 1-4 NB = 1791.1677 1-4 EEL = 24369.7524 VDWAALS = 52517.9895 EELEC = -485158.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 158846.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.7450 EKtot = 77955.8428 EPtot = -396151.5878 BOND = 1360.2442 ANGLE = 3794.2344 DIHED = 5384.3593 1-4 NB = 1797.0147 1-4 EEL = 24303.9556 VDWAALS = 52286.5348 EELEC = -485077.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 158847.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318198.4756 EKtot = 78262.7222 EPtot = -396461.1977 BOND = 1395.8474 ANGLE = 3638.5354 DIHED = 5395.6041 1-4 NB = 1805.5326 1-4 EEL = 24404.0039 VDWAALS = 52876.1242 EELEC = -485976.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 158848.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318197.4947 EKtot = 77982.2638 EPtot = -396179.7585 BOND = 1369.0999 ANGLE = 3675.1544 DIHED = 5390.6220 1-4 NB = 1767.7095 1-4 EEL = 24422.2005 VDWAALS = 52834.1229 EELEC = -485638.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 158849.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318197.1869 EKtot = 78131.0727 EPtot = -396328.2597 BOND = 1359.4584 ANGLE = 3714.2530 DIHED = 5362.7692 1-4 NB = 1793.7827 1-4 EEL = 24455.9194 VDWAALS = 52413.8646 EELEC = -485428.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 158850.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318197.7002 EKtot = 78088.8421 EPtot = -396286.5423 BOND = 1381.5010 ANGLE = 3772.9090 DIHED = 5401.0283 1-4 NB = 1771.4793 1-4 EEL = 24397.1544 VDWAALS = 52105.9345 EELEC = -485116.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 158851.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318197.2194 EKtot = 78176.9809 EPtot = -396374.2003 BOND = 1410.4856 ANGLE = 3755.3379 DIHED = 5375.7428 1-4 NB = 1768.5561 1-4 EEL = 24431.4735 VDWAALS = 52183.0254 EELEC = -485298.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 158852.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318198.7391 EKtot = 78118.3493 EPtot = -396317.0884 BOND = 1415.9757 ANGLE = 3663.5303 DIHED = 5392.8087 1-4 NB = 1781.8171 1-4 EEL = 24435.3904 VDWAALS = 52361.4303 EELEC = -485368.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 158853.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.2409 EKtot = 78190.1993 EPtot = -396387.4402 BOND = 1440.0630 ANGLE = 3778.1263 DIHED = 5377.5986 1-4 NB = 1793.2634 1-4 EEL = 24419.3536 VDWAALS = 52844.2178 EELEC = -486040.0629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 158854.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318196.8602 EKtot = 78026.5978 EPtot = -396223.4579 BOND = 1404.4991 ANGLE = 3682.3636 DIHED = 5390.8578 1-4 NB = 1775.4046 1-4 EEL = 24433.3872 VDWAALS = 52150.4283 EELEC = -485060.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 158855.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318197.5312 EKtot = 78050.6342 EPtot = -396248.1654 BOND = 1405.8660 ANGLE = 3652.4648 DIHED = 5372.5986 1-4 NB = 1779.5422 1-4 EEL = 24443.4787 VDWAALS = 52421.1929 EELEC = -485323.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 158856.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318197.8018 EKtot = 77956.9933 EPtot = -396154.7951 BOND = 1365.0820 ANGLE = 3717.0269 DIHED = 5403.9274 1-4 NB = 1827.3865 1-4 EEL = 24492.7425 VDWAALS = 52802.8144 EELEC = -485763.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 158857.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318198.8072 EKtot = 78174.4725 EPtot = -396373.2797 BOND = 1356.6844 ANGLE = 3774.3185 DIHED = 5342.2232 1-4 NB = 1809.4494 1-4 EEL = 24423.1554 VDWAALS = 52539.5260 EELEC = -485618.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 158858.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318197.2071 EKtot = 77812.4434 EPtot = -396009.6505 BOND = 1380.9351 ANGLE = 3714.5536 DIHED = 5436.8394 1-4 NB = 1784.6690 1-4 EEL = 24456.0623 VDWAALS = 52574.5327 EELEC = -485357.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 158859.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318198.0949 EKtot = 77759.9697 EPtot = -395958.0646 BOND = 1400.4510 ANGLE = 3677.7559 DIHED = 5388.4664 1-4 NB = 1789.7266 1-4 EEL = 24366.3691 VDWAALS = 52917.8782 EELEC = -485498.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 158860.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318198.1867 EKtot = 78014.9836 EPtot = -396213.1702 BOND = 1363.2097 ANGLE = 3722.3781 DIHED = 5390.6695 1-4 NB = 1800.1231 1-4 EEL = 24420.5453 VDWAALS = 52328.2644 EELEC = -485238.3604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 158861.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318198.3023 EKtot = 78273.2970 EPtot = -396471.5994 BOND = 1368.9545 ANGLE = 3676.4672 DIHED = 5380.8980 1-4 NB = 1809.1625 1-4 EEL = 24445.9239 VDWAALS = 52224.9184 EELEC = -485377.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 158862.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318198.7293 EKtot = 78069.6771 EPtot = -396268.4063 BOND = 1398.1603 ANGLE = 3719.1017 DIHED = 5388.6733 1-4 NB = 1812.0809 1-4 EEL = 24387.2668 VDWAALS = 52355.4926 EELEC = -485329.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 158863.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318197.9323 EKtot = 78280.7235 EPtot = -396478.6558 BOND = 1350.9072 ANGLE = 3668.1768 DIHED = 5392.4899 1-4 NB = 1812.7873 1-4 EEL = 24501.4159 VDWAALS = 52286.0415 EELEC = -485490.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 158864.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318197.1008 EKtot = 77879.4251 EPtot = -396076.5259 BOND = 1395.0958 ANGLE = 3693.5743 DIHED = 5409.5585 1-4 NB = 1766.5469 1-4 EEL = 24428.2719 VDWAALS = 52693.1399 EELEC = -485462.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 158865.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318197.7951 EKtot = 78094.3546 EPtot = -396292.1497 BOND = 1344.4119 ANGLE = 3661.7901 DIHED = 5380.8206 1-4 NB = 1816.5461 1-4 EEL = 24432.0040 VDWAALS = 52759.0995 EELEC = -485686.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 158866.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318196.2248 EKtot = 77920.9345 EPtot = -396117.1594 BOND = 1411.4326 ANGLE = 3742.1182 DIHED = 5426.7546 1-4 NB = 1801.1069 1-4 EEL = 24500.1055 VDWAALS = 52075.3757 EELEC = -485074.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 158867.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318197.2896 EKtot = 78045.1698 EPtot = -396242.4593 BOND = 1368.2324 ANGLE = 3703.5923 DIHED = 5328.0262 1-4 NB = 1807.9033 1-4 EEL = 24535.2055 VDWAALS = 52285.6626 EELEC = -485271.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 158868.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.1433 EKtot = 78109.5960 EPtot = -396305.7393 BOND = 1394.2231 ANGLE = 3691.1777 DIHED = 5367.0123 1-4 NB = 1804.2115 1-4 EEL = 24458.4503 VDWAALS = 52254.8686 EELEC = -485275.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 158869.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318197.8218 EKtot = 78390.5549 EPtot = -396588.3768 BOND = 1369.2356 ANGLE = 3736.2937 DIHED = 5381.9053 1-4 NB = 1771.3648 1-4 EEL = 24395.0500 VDWAALS = 52885.6008 EELEC = -486127.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 158870.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318197.9159 EKtot = 78013.0187 EPtot = -396210.9347 BOND = 1355.1533 ANGLE = 3728.7202 DIHED = 5401.3526 1-4 NB = 1795.8171 1-4 EEL = 24442.2636 VDWAALS = 52476.7883 EELEC = -485411.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 158871.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318198.3167 EKtot = 78191.9750 EPtot = -396390.2917 BOND = 1341.1111 ANGLE = 3679.3466 DIHED = 5369.8681 1-4 NB = 1764.6229 1-4 EEL = 24425.6379 VDWAALS = 51934.8035 EELEC = -484905.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 158872.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.4143 EKtot = 77974.0979 EPtot = -396170.5122 BOND = 1382.4441 ANGLE = 3771.7430 DIHED = 5413.8026 1-4 NB = 1769.7026 1-4 EEL = 24392.0671 VDWAALS = 52266.8828 EELEC = -485167.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 158873.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318198.0686 EKtot = 78016.1901 EPtot = -396214.2587 BOND = 1368.9189 ANGLE = 3692.3684 DIHED = 5414.3159 1-4 NB = 1801.2696 1-4 EEL = 24436.0855 VDWAALS = 52296.6128 EELEC = -485223.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 158874.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318196.6770 EKtot = 78127.1957 EPtot = -396323.8727 BOND = 1344.9823 ANGLE = 3727.1985 DIHED = 5415.4564 1-4 NB = 1814.7109 1-4 EEL = 24495.9679 VDWAALS = 52062.2568 EELEC = -485184.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 158875.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318198.3978 EKtot = 78240.8572 EPtot = -396439.2550 BOND = 1474.3285 ANGLE = 3705.1920 DIHED = 5351.0079 1-4 NB = 1773.9944 1-4 EEL = 24455.3799 VDWAALS = 52804.9246 EELEC = -486004.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 158876.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318198.0969 EKtot = 78220.3641 EPtot = -396418.4611 BOND = 1410.1494 ANGLE = 3732.5509 DIHED = 5404.3255 1-4 NB = 1787.5000 1-4 EEL = 24429.7214 VDWAALS = 52727.1989 EELEC = -485909.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 158877.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318198.0818 EKtot = 77866.1682 EPtot = -396064.2499 BOND = 1439.3522 ANGLE = 3771.2339 DIHED = 5394.1316 1-4 NB = 1769.0780 1-4 EEL = 24368.9289 VDWAALS = 52679.5847 EELEC = -485486.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 158878.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318199.6239 EKtot = 77876.1946 EPtot = -396075.8186 BOND = 1422.6797 ANGLE = 3632.1750 DIHED = 5422.0909 1-4 NB = 1840.5959 1-4 EEL = 24483.0550 VDWAALS = 52132.9367 EELEC = -485009.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 158879.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318198.9241 EKtot = 77983.1138 EPtot = -396182.0379 BOND = 1425.5460 ANGLE = 3659.2614 DIHED = 5412.6814 1-4 NB = 1800.1793 1-4 EEL = 24391.8602 VDWAALS = 52301.5994 EELEC = -485173.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 158880.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318199.9263 EKtot = 78183.2431 EPtot = -396383.1694 BOND = 1378.1337 ANGLE = 3702.6595 DIHED = 5407.9500 1-4 NB = 1800.1089 1-4 EEL = 24469.7005 VDWAALS = 52311.1608 EELEC = -485452.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 158881.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318199.0615 EKtot = 78161.8378 EPtot = -396360.8993 BOND = 1367.3941 ANGLE = 3659.0470 DIHED = 5402.4759 1-4 NB = 1786.8031 1-4 EEL = 24490.7701 VDWAALS = 52722.1378 EELEC = -485789.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 158882.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318198.6090 EKtot = 78165.9267 EPtot = -396364.5357 BOND = 1386.8085 ANGLE = 3672.1371 DIHED = 5416.7175 1-4 NB = 1795.8444 1-4 EEL = 24437.1420 VDWAALS = 52444.3419 EELEC = -485517.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 158883.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318198.0094 EKtot = 77884.8055 EPtot = -396082.8149 BOND = 1400.0351 ANGLE = 3694.6067 DIHED = 5439.6837 1-4 NB = 1782.0525 1-4 EEL = 24499.6142 VDWAALS = 52774.4795 EELEC = -485673.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 158884.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318198.5318 EKtot = 78139.4944 EPtot = -396338.0261 BOND = 1378.1976 ANGLE = 3666.4607 DIHED = 5449.2823 1-4 NB = 1785.9168 1-4 EEL = 24423.0528 VDWAALS = 52400.9246 EELEC = -485441.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 158885.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.8898 EKtot = 78039.2312 EPtot = -396236.1210 BOND = 1433.6222 ANGLE = 3680.0803 DIHED = 5451.7917 1-4 NB = 1764.3203 1-4 EEL = 24453.5761 VDWAALS = 52421.9299 EELEC = -485441.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 158886.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318197.8316 EKtot = 78450.1607 EPtot = -396647.9923 BOND = 1394.3688 ANGLE = 3705.2675 DIHED = 5393.4774 1-4 NB = 1771.2178 1-4 EEL = 24419.9355 VDWAALS = 52495.1178 EELEC = -485827.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 158887.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318196.6769 EKtot = 78235.1460 EPtot = -396431.8230 BOND = 1397.8013 ANGLE = 3697.9277 DIHED = 5389.3331 1-4 NB = 1775.5976 1-4 EEL = 24502.1172 VDWAALS = 52768.3832 EELEC = -485962.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 158888.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318197.5794 EKtot = 78039.4481 EPtot = -396237.0274 BOND = 1391.2875 ANGLE = 3720.9113 DIHED = 5405.2635 1-4 NB = 1768.6773 1-4 EEL = 24462.4938 VDWAALS = 52320.1616 EELEC = -485305.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 158889.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318196.9569 EKtot = 78266.0327 EPtot = -396462.9897 BOND = 1384.8852 ANGLE = 3719.0457 DIHED = 5364.5043 1-4 NB = 1775.1115 1-4 EEL = 24458.8529 VDWAALS = 52734.6142 EELEC = -485900.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 158890.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.5274 EKtot = 78185.6898 EPtot = -396382.2172 BOND = 1400.3894 ANGLE = 3718.4829 DIHED = 5354.7753 1-4 NB = 1808.1166 1-4 EEL = 24441.5829 VDWAALS = 52807.7441 EELEC = -485913.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 158891.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318197.5993 EKtot = 78037.1542 EPtot = -396234.7535 BOND = 1372.4024 ANGLE = 3649.9146 DIHED = 5388.4037 1-4 NB = 1806.7106 1-4 EEL = 24455.9917 VDWAALS = 52561.2577 EELEC = -485469.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 158892.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318198.5882 EKtot = 78230.7554 EPtot = -396429.3435 BOND = 1396.7910 ANGLE = 3703.1916 DIHED = 5401.2239 1-4 NB = 1793.6390 1-4 EEL = 24448.0613 VDWAALS = 52312.0286 EELEC = -485484.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7582E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 158893.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318197.5727 EKtot = 78002.2543 EPtot = -396199.8270 BOND = 1399.9432 ANGLE = 3742.4772 DIHED = 5400.2666 1-4 NB = 1763.5152 1-4 EEL = 24424.7313 VDWAALS = 52524.9080 EELEC = -485455.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 158894.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318196.2912 EKtot = 78383.0996 EPtot = -396579.3907 BOND = 1368.1458 ANGLE = 3760.8833 DIHED = 5371.1811 1-4 NB = 1755.2676 1-4 EEL = 24353.0851 VDWAALS = 52328.6985 EELEC = -485516.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 158895.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318197.8614 EKtot = 78006.7354 EPtot = -396204.5967 BOND = 1387.6294 ANGLE = 3691.9209 DIHED = 5381.0963 1-4 NB = 1795.8261 1-4 EEL = 24412.7436 VDWAALS = 52858.6486 EELEC = -485732.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 158896.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318198.8471 EKtot = 78132.1839 EPtot = -396331.0310 BOND = 1364.2434 ANGLE = 3686.3219 DIHED = 5378.9379 1-4 NB = 1787.9706 1-4 EEL = 24387.3784 VDWAALS = 52359.7069 EELEC = -485295.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 158897.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318199.6196 EKtot = 78337.5522 EPtot = -396537.1718 BOND = 1394.3362 ANGLE = 3572.1725 DIHED = 5449.6558 1-4 NB = 1788.2266 1-4 EEL = 24425.3997 VDWAALS = 52584.7397 EELEC = -485751.7022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 158898.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318197.2590 EKtot = 78074.5617 EPtot = -396271.8207 BOND = 1365.2747 ANGLE = 3722.7309 DIHED = 5409.1151 1-4 NB = 1769.5947 1-4 EEL = 24401.7121 VDWAALS = 52398.9018 EELEC = -485339.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 158899.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318197.6921 EKtot = 78208.8964 EPtot = -396406.5884 BOND = 1389.0182 ANGLE = 3681.5973 DIHED = 5383.7231 1-4 NB = 1793.0422 1-4 EEL = 24540.4574 VDWAALS = 52616.8911 EELEC = -485811.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 158900.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318198.5715 EKtot = 78140.5776 EPtot = -396339.1491 BOND = 1371.6197 ANGLE = 3712.6766 DIHED = 5408.8083 1-4 NB = 1801.0008 1-4 EEL = 24485.1990 VDWAALS = 52637.4829 EELEC = -485755.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 158901.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318198.1387 EKtot = 78243.1089 EPtot = -396441.2476 BOND = 1405.4046 ANGLE = 3682.8150 DIHED = 5428.1993 1-4 NB = 1794.5583 1-4 EEL = 24437.6774 VDWAALS = 51763.3134 EELEC = -484953.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 158902.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318197.6385 EKtot = 77939.4450 EPtot = -396137.0836 BOND = 1412.9481 ANGLE = 3738.3783 DIHED = 5412.9306 1-4 NB = 1777.6440 1-4 EEL = 24365.7683 VDWAALS = 52456.0031 EELEC = -485300.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 158903.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318198.2130 EKtot = 78329.3419 EPtot = -396527.5550 BOND = 1372.9149 ANGLE = 3746.2004 DIHED = 5384.7434 1-4 NB = 1788.6169 1-4 EEL = 24436.6476 VDWAALS = 52490.1105 EELEC = -485746.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 158904.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.7042 EKtot = 78143.2606 EPtot = -396339.9648 BOND = 1386.3712 ANGLE = 3648.3495 DIHED = 5420.9601 1-4 NB = 1796.2709 1-4 EEL = 24498.0442 VDWAALS = 51961.3517 EELEC = -485051.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 158905.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.0497 EKtot = 78046.9435 EPtot = -396243.9932 BOND = 1409.5017 ANGLE = 3633.8524 DIHED = 5410.3409 1-4 NB = 1776.1438 1-4 EEL = 24400.2973 VDWAALS = 52305.5507 EELEC = -485179.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 158906.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318197.1866 EKtot = 78044.7153 EPtot = -396241.9019 BOND = 1357.8090 ANGLE = 3734.1285 DIHED = 5408.7959 1-4 NB = 1799.4686 1-4 EEL = 24463.1546 VDWAALS = 52556.5935 EELEC = -485561.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 158907.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.6840 EKtot = 78030.7329 EPtot = -396227.4169 BOND = 1356.2638 ANGLE = 3745.9843 DIHED = 5361.4089 1-4 NB = 1804.7853 1-4 EEL = 24453.8783 VDWAALS = 52806.6604 EELEC = -485756.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 158908.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.8938 EKtot = 77957.7664 EPtot = -396153.6602 BOND = 1434.9279 ANGLE = 3792.5618 DIHED = 5414.8778 1-4 NB = 1776.3863 1-4 EEL = 24345.0657 VDWAALS = 52337.5178 EELEC = -485254.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 158909.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318197.1490 EKtot = 78308.4041 EPtot = -396505.5531 BOND = 1368.1504 ANGLE = 3787.6366 DIHED = 5404.0426 1-4 NB = 1808.5850 1-4 EEL = 24441.3345 VDWAALS = 52271.7527 EELEC = -485587.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 158910.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318196.9476 EKtot = 78383.5020 EPtot = -396580.4496 BOND = 1394.8756 ANGLE = 3768.8880 DIHED = 5412.9672 1-4 NB = 1774.5510 1-4 EEL = 24361.3605 VDWAALS = 52790.2038 EELEC = -486083.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 158911.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318199.5123 EKtot = 78073.4723 EPtot = -396272.9845 BOND = 1395.1278 ANGLE = 3761.6086 DIHED = 5418.2979 1-4 NB = 1746.4933 1-4 EEL = 24396.5146 VDWAALS = 52760.1948 EELEC = -485751.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 158912.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318198.5184 EKtot = 77909.2012 EPtot = -396107.7196 BOND = 1427.6127 ANGLE = 3656.0361 DIHED = 5411.9010 1-4 NB = 1827.1477 1-4 EEL = 24461.5016 VDWAALS = 52372.4589 EELEC = -485264.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7426E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 158913.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318197.7422 EKtot = 78256.7277 EPtot = -396454.4700 BOND = 1379.0511 ANGLE = 3744.4735 DIHED = 5348.0938 1-4 NB = 1800.1876 1-4 EEL = 24402.9280 VDWAALS = 53249.2370 EELEC = -486378.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 158914.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318198.2656 EKtot = 77978.3952 EPtot = -396176.6609 BOND = 1436.9481 ANGLE = 3711.8875 DIHED = 5372.0089 1-4 NB = 1757.9560 1-4 EEL = 24334.8168 VDWAALS = 52415.0507 EELEC = -485205.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 158915.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318196.5798 EKtot = 77944.5114 EPtot = -396141.0912 BOND = 1400.0231 ANGLE = 3770.4365 DIHED = 5333.1702 1-4 NB = 1785.7249 1-4 EEL = 24453.5260 VDWAALS = 52233.9781 EELEC = -485117.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 158916.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.7981 EKtot = 78099.4223 EPtot = -396295.2204 BOND = 1400.3207 ANGLE = 3717.6902 DIHED = 5394.6544 1-4 NB = 1787.5612 1-4 EEL = 24418.4604 VDWAALS = 52795.7832 EELEC = -485809.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 158917.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318197.6920 EKtot = 77879.1862 EPtot = -396076.8782 BOND = 1392.2039 ANGLE = 3703.7192 DIHED = 5403.1038 1-4 NB = 1803.2908 1-4 EEL = 24475.0455 VDWAALS = 51965.2260 EELEC = -484819.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 158918.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318198.0788 EKtot = 78293.9976 EPtot = -396492.0764 BOND = 1430.5477 ANGLE = 3724.6783 DIHED = 5372.1929 1-4 NB = 1736.0163 1-4 EEL = 24414.9077 VDWAALS = 52141.4547 EELEC = -485311.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 158919.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318197.8579 EKtot = 78398.1653 EPtot = -396596.0233 BOND = 1410.3904 ANGLE = 3713.6674 DIHED = 5389.0740 1-4 NB = 1769.5100 1-4 EEL = 24420.9404 VDWAALS = 52685.4816 EELEC = -485985.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 158920.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318196.9227 EKtot = 78043.9380 EPtot = -396240.8607 BOND = 1432.9289 ANGLE = 3733.6021 DIHED = 5354.4898 1-4 NB = 1779.1455 1-4 EEL = 24408.2629 VDWAALS = 52705.5010 EELEC = -485654.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 158921.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318199.1111 EKtot = 78127.5910 EPtot = -396326.7021 BOND = 1389.7315 ANGLE = 3728.9647 DIHED = 5366.6779 1-4 NB = 1803.2742 1-4 EEL = 24478.7859 VDWAALS = 52330.4767 EELEC = -485424.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 158922.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.6342 EKtot = 78185.1507 EPtot = -396381.7849 BOND = 1414.3651 ANGLE = 3739.2683 DIHED = 5387.5937 1-4 NB = 1791.5088 1-4 EEL = 24438.4806 VDWAALS = 52620.8387 EELEC = -485773.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9443E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 158923.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318198.0802 EKtot = 78005.0376 EPtot = -396203.1178 BOND = 1399.6628 ANGLE = 3717.6206 DIHED = 5419.5829 1-4 NB = 1811.3811 1-4 EEL = 24422.8335 VDWAALS = 52439.8316 EELEC = -485414.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 158924.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318197.3973 EKtot = 78238.1104 EPtot = -396435.5078 BOND = 1354.4220 ANGLE = 3838.2832 DIHED = 5413.1232 1-4 NB = 1796.4360 1-4 EEL = 24464.4331 VDWAALS = 52241.1803 EELEC = -485543.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 158925.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318197.9509 EKtot = 78056.6525 EPtot = -396254.6034 BOND = 1416.9668 ANGLE = 3797.0879 DIHED = 5355.1004 1-4 NB = 1794.6502 1-4 EEL = 24485.2349 VDWAALS = 52902.9919 EELEC = -486006.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 158926.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318199.0846 EKtot = 78062.0069 EPtot = -396261.0915 BOND = 1416.9219 ANGLE = 3768.2475 DIHED = 5412.6258 1-4 NB = 1782.9071 1-4 EEL = 24450.2072 VDWAALS = 52367.1473 EELEC = -485459.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 158927.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318197.5831 EKtot = 77953.9301 EPtot = -396151.5132 BOND = 1435.6956 ANGLE = 3763.7658 DIHED = 5401.3994 1-4 NB = 1766.9651 1-4 EEL = 24422.4888 VDWAALS = 53067.9408 EELEC = -486009.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 158928.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318197.6185 EKtot = 77888.0476 EPtot = -396085.6661 BOND = 1452.0945 ANGLE = 3726.3742 DIHED = 5379.5237 1-4 NB = 1788.4248 1-4 EEL = 24435.1073 VDWAALS = 52616.1547 EELEC = -485483.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 158929.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318199.6213 EKtot = 78290.1932 EPtot = -396489.8146 BOND = 1391.0700 ANGLE = 3664.4185 DIHED = 5359.4278 1-4 NB = 1773.2701 1-4 EEL = 24408.5942 VDWAALS = 52368.5723 EELEC = -485455.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 158930.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318198.0866 EKtot = 78209.8997 EPtot = -396407.9863 BOND = 1377.4103 ANGLE = 3674.7402 DIHED = 5384.2391 1-4 NB = 1764.0359 1-4 EEL = 24412.0170 VDWAALS = 52491.6408 EELEC = -485512.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 158931.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318196.2555 EKtot = 77792.5120 EPtot = -395988.7675 BOND = 1422.7413 ANGLE = 3665.7879 DIHED = 5436.7302 1-4 NB = 1805.2536 1-4 EEL = 24486.4435 VDWAALS = 52358.4299 EELEC = -485164.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 158932.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318197.5785 EKtot = 78222.2604 EPtot = -396419.8389 BOND = 1420.3810 ANGLE = 3705.7914 DIHED = 5374.0992 1-4 NB = 1782.1624 1-4 EEL = 24477.0470 VDWAALS = 52355.6164 EELEC = -485534.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 158933.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318198.4284 EKtot = 77949.2974 EPtot = -396147.7258 BOND = 1387.7419 ANGLE = 3716.3636 DIHED = 5400.6016 1-4 NB = 1782.0145 1-4 EEL = 24474.0845 VDWAALS = 52002.3934 EELEC = -484910.9253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 158934.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318197.5613 EKtot = 77720.4832 EPtot = -395918.0445 BOND = 1360.8450 ANGLE = 3709.9383 DIHED = 5381.5510 1-4 NB = 1795.7563 1-4 EEL = 24396.7635 VDWAALS = 52369.3833 EELEC = -484932.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 158935.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318199.9673 EKtot = 77933.9805 EPtot = -396133.9478 BOND = 1289.1269 ANGLE = 3746.3525 DIHED = 5450.6414 1-4 NB = 1771.6747 1-4 EEL = 24522.4646 VDWAALS = 52553.7191 EELEC = -485467.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 158936.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318196.0801 EKtot = 78081.0201 EPtot = -396277.1002 BOND = 1362.1800 ANGLE = 3729.8749 DIHED = 5365.1406 1-4 NB = 1793.1126 1-4 EEL = 24394.4416 VDWAALS = 52115.4414 EELEC = -485037.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 158937.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318197.6203 EKtot = 77876.7877 EPtot = -396074.4080 BOND = 1435.8993 ANGLE = 3646.5413 DIHED = 5359.4968 1-4 NB = 1782.9497 1-4 EEL = 24437.5800 VDWAALS = 52418.5296 EELEC = -485155.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 158938.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318196.0485 EKtot = 77909.3920 EPtot = -396105.4404 BOND = 1386.5274 ANGLE = 3669.7665 DIHED = 5402.6347 1-4 NB = 1793.3375 1-4 EEL = 24424.3321 VDWAALS = 52700.0917 EELEC = -485482.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3869E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 158939.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318197.6504 EKtot = 77825.3768 EPtot = -396023.0271 BOND = 1424.0931 ANGLE = 3662.2702 DIHED = 5360.2559 1-4 NB = 1796.0653 1-4 EEL = 24378.9429 VDWAALS = 52912.8454 EELEC = -485557.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 158940.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318197.6144 EKtot = 77947.1173 EPtot = -396144.7317 BOND = 1391.1562 ANGLE = 3661.6211 DIHED = 5376.2142 1-4 NB = 1782.4120 1-4 EEL = 24428.5492 VDWAALS = 52907.8432 EELEC = -485692.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 158941.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318197.4640 EKtot = 78393.4431 EPtot = -396590.9070 BOND = 1407.8968 ANGLE = 3620.2933 DIHED = 5386.4462 1-4 NB = 1785.4551 1-4 EEL = 24476.9322 VDWAALS = 52781.6496 EELEC = -486049.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 158942.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318197.6149 EKtot = 78203.8444 EPtot = -396401.4592 BOND = 1386.4322 ANGLE = 3704.4020 DIHED = 5402.9125 1-4 NB = 1788.3472 1-4 EEL = 24415.5667 VDWAALS = 52368.4614 EELEC = -485467.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 158943.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318198.1776 EKtot = 78106.1410 EPtot = -396304.3186 BOND = 1392.2697 ANGLE = 3584.8022 DIHED = 5359.4137 1-4 NB = 1759.1021 1-4 EEL = 24405.4533 VDWAALS = 52344.9849 EELEC = -485150.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 158944.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318196.4025 EKtot = 78004.3780 EPtot = -396200.7805 BOND = 1360.6953 ANGLE = 3675.1149 DIHED = 5376.1320 1-4 NB = 1786.3675 1-4 EEL = 24507.0834 VDWAALS = 53229.6690 EELEC = -486135.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 158945.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318197.4232 EKtot = 78023.1439 EPtot = -396220.5671 BOND = 1413.6908 ANGLE = 3658.4641 DIHED = 5382.0902 1-4 NB = 1765.2968 1-4 EEL = 24334.8029 VDWAALS = 52398.2866 EELEC = -485173.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 158946.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318198.2694 EKtot = 77815.1413 EPtot = -396013.4107 BOND = 1389.2585 ANGLE = 3706.7069 DIHED = 5415.3609 1-4 NB = 1803.0628 1-4 EEL = 24494.3876 VDWAALS = 52097.2409 EELEC = -484919.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 158947.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318198.8312 EKtot = 78082.6924 EPtot = -396281.5236 BOND = 1412.3557 ANGLE = 3618.0286 DIHED = 5395.7754 1-4 NB = 1828.6774 1-4 EEL = 24443.9091 VDWAALS = 52617.7814 EELEC = -485598.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 158948.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318197.5112 EKtot = 78092.3671 EPtot = -396289.8783 BOND = 1357.2428 ANGLE = 3641.4109 DIHED = 5411.1612 1-4 NB = 1808.4215 1-4 EEL = 24434.9834 VDWAALS = 52637.6522 EELEC = -485580.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 158949.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318196.8945 EKtot = 78122.7226 EPtot = -396319.6171 BOND = 1356.2586 ANGLE = 3654.7672 DIHED = 5400.4172 1-4 NB = 1767.4924 1-4 EEL = 24433.6999 VDWAALS = 52472.6790 EELEC = -485404.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 158950.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318197.6538 EKtot = 78183.9934 EPtot = -396381.6471 BOND = 1334.4026 ANGLE = 3641.5735 DIHED = 5376.1541 1-4 NB = 1768.1687 1-4 EEL = 24377.2745 VDWAALS = 52685.7942 EELEC = -485565.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 158951.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.8896 EKtot = 78094.7078 EPtot = -396291.5975 BOND = 1366.8973 ANGLE = 3622.1661 DIHED = 5415.0169 1-4 NB = 1791.1902 1-4 EEL = 24455.5370 VDWAALS = 52992.9882 EELEC = -485935.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 158952.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.0113 EKtot = 77995.6729 EPtot = -396191.6843 BOND = 1326.7308 ANGLE = 3659.8829 DIHED = 5403.2920 1-4 NB = 1831.1172 1-4 EEL = 24447.3769 VDWAALS = 52352.5001 EELEC = -485212.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 158953.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318197.2567 EKtot = 78063.5971 EPtot = -396260.8539 BOND = 1420.5825 ANGLE = 3624.4421 DIHED = 5378.3565 1-4 NB = 1756.1232 1-4 EEL = 24416.7322 VDWAALS = 52523.5242 EELEC = -485380.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 158954.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318196.6198 EKtot = 78202.4244 EPtot = -396399.0441 BOND = 1430.7042 ANGLE = 3656.1340 DIHED = 5342.6924 1-4 NB = 1768.3452 1-4 EEL = 24356.9089 VDWAALS = 52921.9197 EELEC = -485875.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 158955.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318197.7538 EKtot = 78093.7066 EPtot = -396291.4603 BOND = 1360.6010 ANGLE = 3665.0100 DIHED = 5384.4583 1-4 NB = 1820.1925 1-4 EEL = 24458.0746 VDWAALS = 52720.7787 EELEC = -485700.5755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 158956.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318197.2443 EKtot = 78155.0783 EPtot = -396352.3226 BOND = 1348.9449 ANGLE = 3592.1537 DIHED = 5394.2469 1-4 NB = 1804.5935 1-4 EEL = 24499.5766 VDWAALS = 52569.1633 EELEC = -485561.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 158957.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318197.4367 EKtot = 77923.7532 EPtot = -396121.1899 BOND = 1388.9233 ANGLE = 3650.7768 DIHED = 5362.1924 1-4 NB = 1765.7343 1-4 EEL = 24403.2930 VDWAALS = 52098.6068 EELEC = -484790.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 158958.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318196.9681 EKtot = 78354.3509 EPtot = -396551.3190 BOND = 1433.5186 ANGLE = 3625.0562 DIHED = 5362.2426 1-4 NB = 1782.8364 1-4 EEL = 24466.4554 VDWAALS = 52521.3515 EELEC = -485742.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 158959.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.2361 EKtot = 78218.9096 EPtot = -396416.1457 BOND = 1424.0256 ANGLE = 3676.2997 DIHED = 5432.6832 1-4 NB = 1791.2142 1-4 EEL = 24439.3551 VDWAALS = 52986.3876 EELEC = -486166.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 158960.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.3394 EKtot = 78134.2814 EPtot = -396330.6208 BOND = 1371.8098 ANGLE = 3778.9521 DIHED = 5403.4846 1-4 NB = 1806.3850 1-4 EEL = 24381.1871 VDWAALS = 52487.5685 EELEC = -485560.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 158961.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318195.9397 EKtot = 77971.8865 EPtot = -396167.8262 BOND = 1481.2814 ANGLE = 3676.3083 DIHED = 5426.5606 1-4 NB = 1783.8123 1-4 EEL = 24407.1730 VDWAALS = 52837.9419 EELEC = -485780.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 158962.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318198.5474 EKtot = 77978.0297 EPtot = -396176.5771 BOND = 1422.1782 ANGLE = 3691.4990 DIHED = 5425.7249 1-4 NB = 1795.4612 1-4 EEL = 24410.0664 VDWAALS = 52430.4171 EELEC = -485351.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 158963.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318197.5926 EKtot = 78068.8845 EPtot = -396266.4770 BOND = 1405.5607 ANGLE = 3719.0195 DIHED = 5372.5140 1-4 NB = 1776.1899 1-4 EEL = 24425.2776 VDWAALS = 52820.1554 EELEC = -485785.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 158964.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318196.7832 EKtot = 77961.2441 EPtot = -396158.0273 BOND = 1460.0247 ANGLE = 3691.8161 DIHED = 5402.7585 1-4 NB = 1771.5781 1-4 EEL = 24422.4608 VDWAALS = 52282.5501 EELEC = -485189.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 158965.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318199.6284 EKtot = 78157.3623 EPtot = -396356.9907 BOND = 1446.1858 ANGLE = 3646.9610 DIHED = 5422.2232 1-4 NB = 1785.5712 1-4 EEL = 24454.0571 VDWAALS = 52248.4862 EELEC = -485360.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 158966.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318197.3530 EKtot = 77759.7102 EPtot = -395957.0632 BOND = 1427.4260 ANGLE = 3735.6714 DIHED = 5390.6494 1-4 NB = 1779.7248 1-4 EEL = 24437.5688 VDWAALS = 52130.2101 EELEC = -484858.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 158967.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318196.9503 EKtot = 78091.1605 EPtot = -396288.1109 BOND = 1394.0191 ANGLE = 3797.1076 DIHED = 5392.3798 1-4 NB = 1767.9683 1-4 EEL = 24435.2868 VDWAALS = 52646.7187 EELEC = -485721.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 158968.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318198.2728 EKtot = 78202.4302 EPtot = -396400.7030 BOND = 1378.4266 ANGLE = 3731.3275 DIHED = 5402.5948 1-4 NB = 1766.2641 1-4 EEL = 24454.9512 VDWAALS = 52421.2424 EELEC = -485555.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 158969.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318196.9748 EKtot = 78335.7615 EPtot = -396532.7363 BOND = 1431.1505 ANGLE = 3805.2233 DIHED = 5402.1283 1-4 NB = 1761.3400 1-4 EEL = 24335.6170 VDWAALS = 52880.2172 EELEC = -486148.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 158970.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318198.3415 EKtot = 78049.6267 EPtot = -396247.9681 BOND = 1414.6211 ANGLE = 3715.2221 DIHED = 5369.2642 1-4 NB = 1797.5511 1-4 EEL = 24379.9818 VDWAALS = 51892.6237 EELEC = -484817.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 158971.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318196.2833 EKtot = 77805.7754 EPtot = -396002.0587 BOND = 1395.5103 ANGLE = 3718.0467 DIHED = 5352.3113 1-4 NB = 1793.7187 1-4 EEL = 24449.9480 VDWAALS = 52106.4017 EELEC = -484817.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 158972.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318198.0712 EKtot = 77878.2781 EPtot = -396076.3492 BOND = 1400.8740 ANGLE = 3759.9595 DIHED = 5384.0539 1-4 NB = 1764.0650 1-4 EEL = 24379.3539 VDWAALS = 52199.1131 EELEC = -484963.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 158973.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318195.9057 EKtot = 77770.5550 EPtot = -395966.4607 BOND = 1435.4740 ANGLE = 3744.5821 DIHED = 5386.8174 1-4 NB = 1783.2503 1-4 EEL = 24414.1035 VDWAALS = 52395.8115 EELEC = -485126.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 158974.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318198.7014 EKtot = 77855.8427 EPtot = -396054.5441 BOND = 1383.0087 ANGLE = 3723.6992 DIHED = 5345.4308 1-4 NB = 1775.4890 1-4 EEL = 24393.8683 VDWAALS = 52159.1875 EELEC = -484835.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 158975.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318195.9910 EKtot = 77799.3422 EPtot = -395995.3331 BOND = 1419.6093 ANGLE = 3692.7836 DIHED = 5375.7301 1-4 NB = 1803.9556 1-4 EEL = 24420.4993 VDWAALS = 51884.3200 EELEC = -484592.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 158976.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318196.3344 EKtot = 77980.1210 EPtot = -396176.4554 BOND = 1392.6856 ANGLE = 3732.6247 DIHED = 5385.8838 1-4 NB = 1801.0785 1-4 EEL = 24500.0995 VDWAALS = 52391.4031 EELEC = -485380.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 158977.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.9122 EKtot = 78000.5758 EPtot = -396197.4881 BOND = 1425.8881 ANGLE = 3709.2289 DIHED = 5398.4064 1-4 NB = 1780.8815 1-4 EEL = 24436.7944 VDWAALS = 52246.0907 EELEC = -485194.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 158978.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.1089 EKtot = 78192.0860 EPtot = -396389.1949 BOND = 1433.8469 ANGLE = 3709.4287 DIHED = 5379.5544 1-4 NB = 1757.2437 1-4 EEL = 24468.8202 VDWAALS = 52566.7878 EELEC = -485704.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 158979.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318198.6877 EKtot = 78238.1504 EPtot = -396436.8380 BOND = 1371.7865 ANGLE = 3743.5039 DIHED = 5395.5615 1-4 NB = 1768.4445 1-4 EEL = 24395.0327 VDWAALS = 52681.7543 EELEC = -485792.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 158980.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.3705 EKtot = 78117.6752 EPtot = -396315.0457 BOND = 1402.7712 ANGLE = 3651.1005 DIHED = 5380.1890 1-4 NB = 1771.3780 1-4 EEL = 24431.7821 VDWAALS = 52678.5877 EELEC = -485630.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 158981.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.7674 EKtot = 78000.7035 EPtot = -396197.4709 BOND = 1416.3889 ANGLE = 3647.8721 DIHED = 5371.8900 1-4 NB = 1772.1682 1-4 EEL = 24359.9123 VDWAALS = 52222.6958 EELEC = -484988.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 158982.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318198.1752 EKtot = 77928.7250 EPtot = -396126.9002 BOND = 1357.6202 ANGLE = 3711.7194 DIHED = 5404.5272 1-4 NB = 1812.1745 1-4 EEL = 24449.5249 VDWAALS = 52577.0152 EELEC = -485439.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 158983.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318198.1429 EKtot = 78293.3695 EPtot = -396491.5124 BOND = 1382.1941 ANGLE = 3636.2013 DIHED = 5381.1960 1-4 NB = 1792.9341 1-4 EEL = 24450.7424 VDWAALS = 52346.8029 EELEC = -485481.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 158984.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318197.1684 EKtot = 78226.9491 EPtot = -396424.1174 BOND = 1408.8059 ANGLE = 3587.8556 DIHED = 5328.4453 1-4 NB = 1795.8656 1-4 EEL = 24460.9981 VDWAALS = 52202.8192 EELEC = -485208.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 158985.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318197.3608 EKtot = 77835.1635 EPtot = -396032.5243 BOND = 1413.7465 ANGLE = 3635.6416 DIHED = 5357.1332 1-4 NB = 1799.3789 1-4 EEL = 24454.8174 VDWAALS = 52451.1489 EELEC = -485144.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 158986.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.9466 EKtot = 78189.7905 EPtot = -396387.7370 BOND = 1340.1201 ANGLE = 3661.5910 DIHED = 5335.6353 1-4 NB = 1800.9898 1-4 EEL = 24426.8262 VDWAALS = 52139.7974 EELEC = -485092.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 158987.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318196.7642 EKtot = 78382.1721 EPtot = -396578.9363 BOND = 1390.1308 ANGLE = 3708.4831 DIHED = 5344.1940 1-4 NB = 1786.6556 1-4 EEL = 24438.7954 VDWAALS = 52260.1297 EELEC = -485507.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 158988.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318198.2752 EKtot = 78146.7929 EPtot = -396345.0681 BOND = 1330.8260 ANGLE = 3727.6022 DIHED = 5385.8280 1-4 NB = 1766.2707 1-4 EEL = 24432.4633 VDWAALS = 52610.9454 EELEC = -485599.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 158989.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.0599 EKtot = 78047.7017 EPtot = -396244.7616 BOND = 1370.8082 ANGLE = 3667.7488 DIHED = 5375.4747 1-4 NB = 1781.6343 1-4 EEL = 24424.3007 VDWAALS = 52153.3488 EELEC = -485018.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 158990.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318198.6235 EKtot = 78411.4621 EPtot = -396610.0857 BOND = 1356.3084 ANGLE = 3659.5403 DIHED = 5357.5674 1-4 NB = 1800.2870 1-4 EEL = 24448.7255 VDWAALS = 52804.7817 EELEC = -486037.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 158991.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318197.0934 EKtot = 78004.6698 EPtot = -396201.7632 BOND = 1394.6685 ANGLE = 3594.9671 DIHED = 5397.3391 1-4 NB = 1812.1083 1-4 EEL = 24403.0076 VDWAALS = 52836.9842 EELEC = -485640.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 158992.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318196.8167 EKtot = 78055.0390 EPtot = -396251.8557 BOND = 1403.4336 ANGLE = 3676.6708 DIHED = 5342.7298 1-4 NB = 1797.3884 1-4 EEL = 24360.6021 VDWAALS = 52509.0781 EELEC = -485341.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 158993.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318197.3562 EKtot = 77984.1504 EPtot = -396181.5067 BOND = 1371.0845 ANGLE = 3738.4927 DIHED = 5372.2266 1-4 NB = 1775.4704 1-4 EEL = 24420.2952 VDWAALS = 52402.6528 EELEC = -485261.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 158994.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318195.8890 EKtot = 77923.7174 EPtot = -396119.6064 BOND = 1414.5790 ANGLE = 3713.8643 DIHED = 5354.8215 1-4 NB = 1757.7360 1-4 EEL = 24431.7345 VDWAALS = 51954.7618 EELEC = -484747.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 158995.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.7250 EKtot = 78234.0390 EPtot = -396431.7640 BOND = 1395.3265 ANGLE = 3602.1009 DIHED = 5361.0528 1-4 NB = 1770.1724 1-4 EEL = 24437.8633 VDWAALS = 52136.4670 EELEC = -485134.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 158996.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318197.3585 EKtot = 78087.2630 EPtot = -396284.6215 BOND = 1424.0912 ANGLE = 3640.6700 DIHED = 5332.5285 1-4 NB = 1802.6669 1-4 EEL = 24440.1690 VDWAALS = 51947.9251 EELEC = -484872.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 158997.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.5913 EKtot = 77968.8970 EPtot = -396166.4883 BOND = 1306.8090 ANGLE = 3725.0716 DIHED = 5392.1124 1-4 NB = 1805.2330 1-4 EEL = 24498.7606 VDWAALS = 52153.9572 EELEC = -485048.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 158998.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318197.4285 EKtot = 78245.6638 EPtot = -396443.0923 BOND = 1365.3223 ANGLE = 3613.9561 DIHED = 5425.7180 1-4 NB = 1818.6134 1-4 EEL = 24501.0020 VDWAALS = 52223.3292 EELEC = -485391.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 158999.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.6163 EKtot = 77975.7092 EPtot = -396171.3255 BOND = 1355.5359 ANGLE = 3610.6173 DIHED = 5372.9499 1-4 NB = 1813.1106 1-4 EEL = 24459.9959 VDWAALS = 52601.4672 EELEC = -485385.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 159000.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318196.8479 EKtot = 77960.1926 EPtot = -396157.0405 BOND = 1349.1510 ANGLE = 3671.7367 DIHED = 5343.6833 1-4 NB = 1792.2751 1-4 EEL = 24455.3058 VDWAALS = 52468.2988 EELEC = -485237.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 159001.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318195.5628 EKtot = 77901.1881 EPtot = -396096.7509 BOND = 1375.6337 ANGLE = 3747.8896 DIHED = 5407.9785 1-4 NB = 1780.4885 1-4 EEL = 24433.4017 VDWAALS = 52315.3479 EELEC = -485157.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 159002.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318196.9476 EKtot = 77869.6790 EPtot = -396066.6267 BOND = 1375.6973 ANGLE = 3695.2894 DIHED = 5416.7327 1-4 NB = 1771.3975 1-4 EEL = 24394.2182 VDWAALS = 52091.0942 EELEC = -484811.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 159003.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318197.4879 EKtot = 77995.0225 EPtot = -396192.5104 BOND = 1426.7810 ANGLE = 3686.1800 DIHED = 5383.2037 1-4 NB = 1783.1063 1-4 EEL = 24482.5432 VDWAALS = 52537.3669 EELEC = -485491.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 159004.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318196.1609 EKtot = 77959.4357 EPtot = -396155.5965 BOND = 1424.9947 ANGLE = 3709.3600 DIHED = 5385.3815 1-4 NB = 1803.8425 1-4 EEL = 24411.3974 VDWAALS = 51831.0625 EELEC = -484721.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 159005.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318197.2052 EKtot = 78035.7716 EPtot = -396232.9767 BOND = 1342.9443 ANGLE = 3671.4625 DIHED = 5389.1149 1-4 NB = 1825.4131 1-4 EEL = 24454.8123 VDWAALS = 52787.1505 EELEC = -485703.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 159006.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318196.3496 EKtot = 77884.3255 EPtot = -396080.6751 BOND = 1328.3119 ANGLE = 3738.8852 DIHED = 5382.9088 1-4 NB = 1774.0579 1-4 EEL = 24445.5611 VDWAALS = 52556.8547 EELEC = -485307.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 159007.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318197.4126 EKtot = 77785.4483 EPtot = -395982.8609 BOND = 1348.9110 ANGLE = 3703.6257 DIHED = 5365.1252 1-4 NB = 1795.3880 1-4 EEL = 24525.5316 VDWAALS = 52393.7290 EELEC = -485115.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 159008.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318199.7760 EKtot = 78130.9363 EPtot = -396330.7123 BOND = 1403.2114 ANGLE = 3649.4056 DIHED = 5360.9414 1-4 NB = 1801.5033 1-4 EEL = 24484.8035 VDWAALS = 52480.7219 EELEC = -485511.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 159009.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318199.1390 EKtot = 78330.8269 EPtot = -396529.9658 BOND = 1401.6564 ANGLE = 3765.6540 DIHED = 5414.1428 1-4 NB = 1800.9523 1-4 EEL = 24312.2601 VDWAALS = 52487.4171 EELEC = -485712.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 159010.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318197.8507 EKtot = 78320.6887 EPtot = -396518.5393 BOND = 1392.1222 ANGLE = 3654.4917 DIHED = 5381.6997 1-4 NB = 1781.9769 1-4 EEL = 24469.1222 VDWAALS = 52788.2961 EELEC = -485986.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 159011.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318198.7969 EKtot = 78246.3802 EPtot = -396445.1771 BOND = 1366.7261 ANGLE = 3762.9089 DIHED = 5378.0437 1-4 NB = 1784.0349 1-4 EEL = 24379.3149 VDWAALS = 51840.9777 EELEC = -484957.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 159012.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318196.2258 EKtot = 77923.4046 EPtot = -396119.6304 BOND = 1414.1722 ANGLE = 3662.7868 DIHED = 5387.2261 1-4 NB = 1765.8260 1-4 EEL = 24416.0660 VDWAALS = 52382.8173 EELEC = -485148.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 159013.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318197.0095 EKtot = 78065.9348 EPtot = -396262.9443 BOND = 1361.3183 ANGLE = 3739.6026 DIHED = 5381.7398 1-4 NB = 1785.1268 1-4 EEL = 24433.3895 VDWAALS = 52401.2408 EELEC = -485365.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 159014.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318196.1825 EKtot = 78228.1390 EPtot = -396424.3216 BOND = 1409.1636 ANGLE = 3760.3134 DIHED = 5392.2702 1-4 NB = 1778.3860 1-4 EEL = 24427.9098 VDWAALS = 52286.0820 EELEC = -485478.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 159015.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318198.0375 EKtot = 78104.7426 EPtot = -396302.7801 BOND = 1427.8439 ANGLE = 3620.0195 DIHED = 5373.2759 1-4 NB = 1795.9458 1-4 EEL = 24448.2179 VDWAALS = 52803.7549 EELEC = -485771.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 159016.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.3517 EKtot = 78216.2679 EPtot = -396413.6195 BOND = 1392.9939 ANGLE = 3720.6459 DIHED = 5398.8404 1-4 NB = 1780.1881 1-4 EEL = 24427.9973 VDWAALS = 52257.9425 EELEC = -485392.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 159017.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318197.4722 EKtot = 78041.9087 EPtot = -396239.3809 BOND = 1389.7039 ANGLE = 3736.8972 DIHED = 5399.5238 1-4 NB = 1813.7361 1-4 EEL = 24411.4947 VDWAALS = 52207.6929 EELEC = -485198.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 159018.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318197.3707 EKtot = 78299.4854 EPtot = -396496.8561 BOND = 1413.5041 ANGLE = 3704.6147 DIHED = 5397.3818 1-4 NB = 1799.3348 1-4 EEL = 24438.4973 VDWAALS = 51894.8488 EELEC = -485145.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 159019.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318197.6255 EKtot = 78230.1559 EPtot = -396427.7814 BOND = 1409.5374 ANGLE = 3734.9500 DIHED = 5428.4169 1-4 NB = 1784.6750 1-4 EEL = 24382.4213 VDWAALS = 52419.6198 EELEC = -485587.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 159020.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318196.9559 EKtot = 78307.6703 EPtot = -396504.6263 BOND = 1380.4288 ANGLE = 3664.0964 DIHED = 5454.1939 1-4 NB = 1779.9500 1-4 EEL = 24425.5276 VDWAALS = 52641.3495 EELEC = -485850.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 159021.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318198.3741 EKtot = 78422.0449 EPtot = -396620.4190 BOND = 1406.9716 ANGLE = 3736.8644 DIHED = 5430.9998 1-4 NB = 1808.6004 1-4 EEL = 24440.2633 VDWAALS = 52568.5950 EELEC = -486012.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 159022.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318197.1984 EKtot = 77931.6155 EPtot = -396128.8139 BOND = 1374.4592 ANGLE = 3736.5300 DIHED = 5421.0037 1-4 NB = 1819.2551 1-4 EEL = 24450.7247 VDWAALS = 51993.8267 EELEC = -484924.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 159023.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318196.1553 EKtot = 78065.9463 EPtot = -396262.1016 BOND = 1439.6349 ANGLE = 3715.6727 DIHED = 5400.7708 1-4 NB = 1823.5603 1-4 EEL = 24446.4136 VDWAALS = 52757.8725 EELEC = -485846.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 159024.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.8119 EKtot = 77940.4133 EPtot = -396137.2251 BOND = 1442.9244 ANGLE = 3778.4441 DIHED = 5375.8200 1-4 NB = 1792.0214 1-4 EEL = 24426.9169 VDWAALS = 52778.7429 EELEC = -485732.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 159025.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318197.1791 EKtot = 78158.7169 EPtot = -396355.8960 BOND = 1426.3967 ANGLE = 3711.3389 DIHED = 5424.9439 1-4 NB = 1758.3087 1-4 EEL = 24434.1583 VDWAALS = 52589.0374 EELEC = -485700.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 159026.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318196.6361 EKtot = 78010.1125 EPtot = -396206.7486 BOND = 1339.4487 ANGLE = 3758.1244 DIHED = 5410.4598 1-4 NB = 1789.2890 1-4 EEL = 24429.0005 VDWAALS = 52408.0196 EELEC = -485341.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 159027.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318197.7108 EKtot = 78231.0603 EPtot = -396428.7712 BOND = 1376.8441 ANGLE = 3692.6100 DIHED = 5439.8456 1-4 NB = 1771.4982 1-4 EEL = 24351.7498 VDWAALS = 52343.4426 EELEC = -485404.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 159028.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318197.5997 EKtot = 78174.3749 EPtot = -396371.9747 BOND = 1365.4659 ANGLE = 3759.3528 DIHED = 5397.0470 1-4 NB = 1769.0443 1-4 EEL = 24393.4904 VDWAALS = 52846.6786 EELEC = -485903.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 159029.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318198.5964 EKtot = 78251.7239 EPtot = -396450.3203 BOND = 1391.9396 ANGLE = 3685.5350 DIHED = 5381.6432 1-4 NB = 1760.4708 1-4 EEL = 24384.2898 VDWAALS = 52558.7176 EELEC = -485612.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 159030.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318197.6015 EKtot = 78166.6901 EPtot = -396364.2916 BOND = 1395.4814 ANGLE = 3695.2516 DIHED = 5426.4711 1-4 NB = 1795.6853 1-4 EEL = 24434.1944 VDWAALS = 52313.9571 EELEC = -485425.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 159031.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318198.8889 EKtot = 77742.2229 EPtot = -395941.1118 BOND = 1367.2300 ANGLE = 3662.5751 DIHED = 5396.0275 1-4 NB = 1789.2815 1-4 EEL = 24458.4539 VDWAALS = 51946.8992 EELEC = -484561.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 159032.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318198.1638 EKtot = 77996.1852 EPtot = -396194.3490 BOND = 1360.5910 ANGLE = 3615.8791 DIHED = 5426.8989 1-4 NB = 1745.1005 1-4 EEL = 24403.7457 VDWAALS = 52092.0203 EELEC = -484838.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 159033.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318197.1889 EKtot = 77863.1142 EPtot = -396060.3031 BOND = 1366.5496 ANGLE = 3783.4515 DIHED = 5408.1011 1-4 NB = 1792.4966 1-4 EEL = 24450.5986 VDWAALS = 52533.1300 EELEC = -485394.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 159034.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318197.4501 EKtot = 78027.4323 EPtot = -396224.8823 BOND = 1396.1026 ANGLE = 3683.9798 DIHED = 5390.5280 1-4 NB = 1827.4418 1-4 EEL = 24543.5766 VDWAALS = 52082.8174 EELEC = -485149.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 159035.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.9514 EKtot = 78101.5551 EPtot = -396296.5065 BOND = 1355.0910 ANGLE = 3787.8327 DIHED = 5408.8915 1-4 NB = 1763.8765 1-4 EEL = 24389.2892 VDWAALS = 51959.4400 EELEC = -484960.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 159036.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318197.0990 EKtot = 77973.3704 EPtot = -396170.4694 BOND = 1395.2587 ANGLE = 3634.6378 DIHED = 5379.5879 1-4 NB = 1816.1597 1-4 EEL = 24463.8815 VDWAALS = 51987.2024 EELEC = -484847.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 159037.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318198.0299 EKtot = 78390.9800 EPtot = -396589.0099 BOND = 1390.5469 ANGLE = 3634.9115 DIHED = 5418.2000 1-4 NB = 1767.6845 1-4 EEL = 24403.3256 VDWAALS = 52212.0893 EELEC = -485415.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 159038.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318195.6218 EKtot = 77991.0901 EPtot = -396186.7119 BOND = 1330.6070 ANGLE = 3688.4775 DIHED = 5414.7499 1-4 NB = 1797.1474 1-4 EEL = 24492.2959 VDWAALS = 52192.4421 EELEC = -485102.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 159039.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318196.9007 EKtot = 77850.0013 EPtot = -396046.9020 BOND = 1405.5386 ANGLE = 3727.2370 DIHED = 5402.8072 1-4 NB = 1765.9073 1-4 EEL = 24340.9092 VDWAALS = 52022.1753 EELEC = -484711.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 159040.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318197.8902 EKtot = 78025.2874 EPtot = -396223.1776 BOND = 1380.7965 ANGLE = 3629.6201 DIHED = 5443.6593 1-4 NB = 1774.4296 1-4 EEL = 24349.2407 VDWAALS = 52414.1929 EELEC = -485215.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 159041.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318198.0314 EKtot = 78222.6675 EPtot = -396420.6989 BOND = 1374.1576 ANGLE = 3685.1631 DIHED = 5420.3160 1-4 NB = 1775.6739 1-4 EEL = 24443.1930 VDWAALS = 52649.3584 EELEC = -485768.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 159042.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318198.1622 EKtot = 78250.7039 EPtot = -396448.8661 BOND = 1421.9485 ANGLE = 3734.6088 DIHED = 5389.3524 1-4 NB = 1775.2775 1-4 EEL = 24366.4254 VDWAALS = 52640.0748 EELEC = -485776.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 159043.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318198.8734 EKtot = 78252.1779 EPtot = -396451.0513 BOND = 1385.8418 ANGLE = 3756.8468 DIHED = 5445.3884 1-4 NB = 1753.8025 1-4 EEL = 24392.2463 VDWAALS = 51994.3511 EELEC = -485179.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 159044.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318197.8757 EKtot = 78286.8168 EPtot = -396484.6925 BOND = 1389.5263 ANGLE = 3699.0425 DIHED = 5364.0982 1-4 NB = 1744.4108 1-4 EEL = 24446.8233 VDWAALS = 51959.2772 EELEC = -485087.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 159045.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318199.2343 EKtot = 77949.5751 EPtot = -396148.8094 BOND = 1362.2949 ANGLE = 3681.4550 DIHED = 5430.8084 1-4 NB = 1810.5578 1-4 EEL = 24426.1023 VDWAALS = 52580.9028 EELEC = -485440.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 159046.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318198.7649 EKtot = 77990.7349 EPtot = -396189.4997 BOND = 1393.6959 ANGLE = 3716.9114 DIHED = 5421.8114 1-4 NB = 1791.7363 1-4 EEL = 24443.3229 VDWAALS = 52164.7129 EELEC = -485121.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 159047.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318197.8862 EKtot = 77953.5052 EPtot = -396151.3914 BOND = 1399.1904 ANGLE = 3605.5578 DIHED = 5378.3278 1-4 NB = 1815.5699 1-4 EEL = 24473.6257 VDWAALS = 52610.5073 EELEC = -485434.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 159048.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318196.4375 EKtot = 78385.6726 EPtot = -396582.1101 BOND = 1422.0373 ANGLE = 3684.0722 DIHED = 5378.7410 1-4 NB = 1771.4055 1-4 EEL = 24442.7759 VDWAALS = 52490.6176 EELEC = -485771.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 159049.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318198.3285 EKtot = 78225.7500 EPtot = -396424.0785 BOND = 1404.4300 ANGLE = 3735.0640 DIHED = 5390.7259 1-4 NB = 1782.9162 1-4 EEL = 24423.7204 VDWAALS = 52326.4761 EELEC = -485487.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 159050.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318198.1576 EKtot = 77953.0434 EPtot = -396151.2010 BOND = 1353.1228 ANGLE = 3710.8057 DIHED = 5372.7417 1-4 NB = 1764.2511 1-4 EEL = 24493.4169 VDWAALS = 52472.7496 EELEC = -485318.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 159051.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318198.2381 EKtot = 78198.0492 EPtot = -396396.2873 BOND = 1391.2630 ANGLE = 3670.4203 DIHED = 5445.2697 1-4 NB = 1753.6542 1-4 EEL = 24420.5599 VDWAALS = 52533.9790 EELEC = -485611.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 159052.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318197.3722 EKtot = 78434.1845 EPtot = -396631.5567 BOND = 1383.7398 ANGLE = 3584.8947 DIHED = 5384.3444 1-4 NB = 1766.5463 1-4 EEL = 24434.9166 VDWAALS = 52413.7024 EELEC = -485599.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 159053.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318197.3829 EKtot = 78172.7406 EPtot = -396370.1235 BOND = 1407.8014 ANGLE = 3642.8137 DIHED = 5387.1408 1-4 NB = 1785.6401 1-4 EEL = 24425.2141 VDWAALS = 53187.7299 EELEC = -486206.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 159054.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318197.5549 EKtot = 77870.5978 EPtot = -396068.1527 BOND = 1402.3831 ANGLE = 3681.2860 DIHED = 5399.9432 1-4 NB = 1785.4481 1-4 EEL = 24393.4228 VDWAALS = 52326.8163 EELEC = -485057.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 159055.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318197.7708 EKtot = 78030.0147 EPtot = -396227.7855 BOND = 1354.3629 ANGLE = 3739.3631 DIHED = 5362.1223 1-4 NB = 1805.6440 1-4 EEL = 24446.5974 VDWAALS = 52781.4361 EELEC = -485717.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 159056.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318198.5872 EKtot = 77802.3486 EPtot = -396000.9358 BOND = 1421.3192 ANGLE = 3690.9642 DIHED = 5440.4331 1-4 NB = 1774.9946 1-4 EEL = 24366.6822 VDWAALS = 52267.9699 EELEC = -484963.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 159057.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.1720 EKtot = 78039.3871 EPtot = -396235.5590 BOND = 1420.0185 ANGLE = 3722.9865 DIHED = 5432.3695 1-4 NB = 1762.2177 1-4 EEL = 24361.3162 VDWAALS = 52603.9596 EELEC = -485538.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 159058.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318198.3326 EKtot = 78304.3465 EPtot = -396502.6791 BOND = 1382.2160 ANGLE = 3674.6849 DIHED = 5410.7221 1-4 NB = 1772.5804 1-4 EEL = 24394.8085 VDWAALS = 52387.6277 EELEC = -485525.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 159059.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318196.8869 EKtot = 78120.7697 EPtot = -396317.6566 BOND = 1444.9578 ANGLE = 3592.9826 DIHED = 5397.7162 1-4 NB = 1810.9341 1-4 EEL = 24536.0048 VDWAALS = 52470.1641 EELEC = -485570.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 159060.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318196.2403 EKtot = 77913.5935 EPtot = -396109.8338 BOND = 1406.0510 ANGLE = 3633.6436 DIHED = 5429.2459 1-4 NB = 1806.1607 1-4 EEL = 24459.1051 VDWAALS = 52775.1008 EELEC = -485619.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 159061.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.3410 EKtot = 77940.4908 EPtot = -396136.8318 BOND = 1405.3334 ANGLE = 3680.9234 DIHED = 5402.2193 1-4 NB = 1769.0824 1-4 EEL = 24440.1307 VDWAALS = 52848.9250 EELEC = -485683.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 159062.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318196.6401 EKtot = 78393.6833 EPtot = -396590.3234 BOND = 1378.0178 ANGLE = 3642.2631 DIHED = 5407.4877 1-4 NB = 1796.9080 1-4 EEL = 24506.6020 VDWAALS = 52763.3578 EELEC = -486084.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 159063.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318197.1147 EKtot = 78065.8785 EPtot = -396262.9932 BOND = 1401.5299 ANGLE = 3642.9857 DIHED = 5441.6109 1-4 NB = 1797.3908 1-4 EEL = 24447.9537 VDWAALS = 52351.5907 EELEC = -485346.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 159064.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -318196.4925 EKtot = 77650.7366 EPtot = -395847.2291 BOND = 1394.6968 ANGLE = 3647.1385 DIHED = 5405.6897 1-4 NB = 1813.3576 1-4 EEL = 24378.2813 VDWAALS = 52194.6644 EELEC = -484681.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 159065.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318198.0171 EKtot = 78006.2886 EPtot = -396204.3057 BOND = 1371.9899 ANGLE = 3634.3951 DIHED = 5440.7436 1-4 NB = 1779.6001 1-4 EEL = 24476.6674 VDWAALS = 52003.7705 EELEC = -484911.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 159066.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.6587 EKtot = 78030.6852 EPtot = -396227.3439 BOND = 1373.1170 ANGLE = 3735.4966 DIHED = 5442.4221 1-4 NB = 1788.3987 1-4 EEL = 24440.3393 VDWAALS = 52289.3503 EELEC = -485296.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 159067.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.4967 EKtot = 77978.5462 EPtot = -396174.0429 BOND = 1411.6249 ANGLE = 3769.9653 DIHED = 5367.2995 1-4 NB = 1778.4861 1-4 EEL = 24401.3857 VDWAALS = 52496.2665 EELEC = -485399.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 159068.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318196.6766 EKtot = 78145.5826 EPtot = -396342.2592 BOND = 1336.2953 ANGLE = 3759.3150 DIHED = 5380.3486 1-4 NB = 1802.5553 1-4 EEL = 24428.1498 VDWAALS = 53027.1990 EELEC = -486076.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 159069.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.1029 EKtot = 77974.3889 EPtot = -396170.4918 BOND = 1402.0339 ANGLE = 3663.2476 DIHED = 5396.1869 1-4 NB = 1785.5410 1-4 EEL = 24426.8786 VDWAALS = 51910.9168 EELEC = -484755.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 159070.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.1523 EKtot = 78215.3645 EPtot = -396412.5168 BOND = 1410.8593 ANGLE = 3708.6280 DIHED = 5379.3617 1-4 NB = 1794.1084 1-4 EEL = 24433.0751 VDWAALS = 52429.6471 EELEC = -485568.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 159071.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.4173 EKtot = 78047.2710 EPtot = -396242.6883 BOND = 1373.0420 ANGLE = 3705.3457 DIHED = 5445.7662 1-4 NB = 1764.0751 1-4 EEL = 24439.0739 VDWAALS = 51931.3710 EELEC = -484901.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 159072.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318198.6953 EKtot = 77979.9397 EPtot = -396178.6350 BOND = 1441.0714 ANGLE = 3633.3091 DIHED = 5349.9136 1-4 NB = 1802.3700 1-4 EEL = 24460.5720 VDWAALS = 52354.7972 EELEC = -485220.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 159073.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318198.0929 EKtot = 78005.5905 EPtot = -396203.6834 BOND = 1371.4845 ANGLE = 3798.6366 DIHED = 5402.7573 1-4 NB = 1776.8690 1-4 EEL = 24439.2174 VDWAALS = 52648.2020 EELEC = -485640.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 159074.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318197.9583 EKtot = 78104.4965 EPtot = -396302.4548 BOND = 1437.9391 ANGLE = 3722.0708 DIHED = 5413.6595 1-4 NB = 1797.6829 1-4 EEL = 24446.4214 VDWAALS = 52625.4880 EELEC = -485745.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 159075.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318198.5943 EKtot = 78220.4282 EPtot = -396419.0225 BOND = 1396.9013 ANGLE = 3762.6493 DIHED = 5422.4032 1-4 NB = 1803.7590 1-4 EEL = 24430.3888 VDWAALS = 52392.8698 EELEC = -485627.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 159076.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318198.2778 EKtot = 78135.6618 EPtot = -396333.9395 BOND = 1410.2647 ANGLE = 3642.4678 DIHED = 5388.6221 1-4 NB = 1780.3747 1-4 EEL = 24444.4153 VDWAALS = 52491.2794 EELEC = -485491.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 159077.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318198.4679 EKtot = 78452.5616 EPtot = -396651.0295 BOND = 1419.4349 ANGLE = 3659.4229 DIHED = 5421.3258 1-4 NB = 1794.4894 1-4 EEL = 24402.9706 VDWAALS = 52937.6764 EELEC = -486286.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 159078.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318197.8332 EKtot = 78145.1618 EPtot = -396342.9950 BOND = 1355.3537 ANGLE = 3693.3892 DIHED = 5423.4516 1-4 NB = 1796.4104 1-4 EEL = 24436.2221 VDWAALS = 52464.0585 EELEC = -485511.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 159079.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318196.3060 EKtot = 78006.2732 EPtot = -396202.5792 BOND = 1403.9053 ANGLE = 3727.8434 DIHED = 5409.8290 1-4 NB = 1807.8804 1-4 EEL = 24413.5076 VDWAALS = 52854.2408 EELEC = -485819.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 159080.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318196.5219 EKtot = 77859.1844 EPtot = -396055.7063 BOND = 1384.4117 ANGLE = 3682.6424 DIHED = 5452.5450 1-4 NB = 1815.6998 1-4 EEL = 24405.9869 VDWAALS = 52401.9707 EELEC = -485198.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 159081.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318197.8681 EKtot = 78195.3890 EPtot = -396393.2571 BOND = 1331.7331 ANGLE = 3803.2878 DIHED = 5398.4142 1-4 NB = 1791.4497 1-4 EEL = 24339.7175 VDWAALS = 52471.2481 EELEC = -485529.1076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 159082.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.6146 EKtot = 78156.4887 EPtot = -396354.1033 BOND = 1427.5396 ANGLE = 3674.9663 DIHED = 5383.7179 1-4 NB = 1796.2014 1-4 EEL = 24362.3332 VDWAALS = 52800.1744 EELEC = -485799.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 159083.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318196.4692 EKtot = 78162.7599 EPtot = -396359.2291 BOND = 1458.1231 ANGLE = 3803.1890 DIHED = 5377.1752 1-4 NB = 1775.1640 1-4 EEL = 24371.0730 VDWAALS = 52887.8241 EELEC = -486031.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 159084.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318196.4703 EKtot = 78176.6825 EPtot = -396373.1528 BOND = 1407.5842 ANGLE = 3744.0269 DIHED = 5359.7062 1-4 NB = 1794.3168 1-4 EEL = 24412.8770 VDWAALS = 52671.4578 EELEC = -485763.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 159085.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318196.7392 EKtot = 77956.9593 EPtot = -396153.6985 BOND = 1408.1551 ANGLE = 3741.3948 DIHED = 5430.4969 1-4 NB = 1810.3390 1-4 EEL = 24523.9426 VDWAALS = 52654.4940 EELEC = -485722.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 159086.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318198.0419 EKtot = 78139.6016 EPtot = -396337.6435 BOND = 1454.1029 ANGLE = 3711.8875 DIHED = 5407.6733 1-4 NB = 1805.0944 1-4 EEL = 24479.4817 VDWAALS = 52143.9031 EELEC = -485339.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 159087.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318197.3894 EKtot = 78022.9555 EPtot = -396220.3449 BOND = 1412.2919 ANGLE = 3759.0543 DIHED = 5403.2927 1-4 NB = 1770.5953 1-4 EEL = 24383.4961 VDWAALS = 52393.5673 EELEC = -485342.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 159088.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318197.1621 EKtot = 78035.6282 EPtot = -396232.7903 BOND = 1449.3241 ANGLE = 3744.9552 DIHED = 5376.8500 1-4 NB = 1766.1067 1-4 EEL = 24389.3311 VDWAALS = 52455.4282 EELEC = -485414.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 159089.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318197.7452 EKtot = 78053.3071 EPtot = -396251.0523 BOND = 1411.4887 ANGLE = 3745.2973 DIHED = 5409.4448 1-4 NB = 1773.2794 1-4 EEL = 24430.8426 VDWAALS = 52584.5710 EELEC = -485605.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 159090.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318198.6609 EKtot = 78193.8109 EPtot = -396392.4718 BOND = 1412.5868 ANGLE = 3753.6913 DIHED = 5409.8099 1-4 NB = 1758.0842 1-4 EEL = 24405.5901 VDWAALS = 52797.9222 EELEC = -485930.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 159091.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318197.2257 EKtot = 78307.3800 EPtot = -396504.6057 BOND = 1454.2604 ANGLE = 3707.8657 DIHED = 5420.6821 1-4 NB = 1786.6872 1-4 EEL = 24533.4707 VDWAALS = 52158.8280 EELEC = -485566.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 159092.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318197.9169 EKtot = 77882.9409 EPtot = -396080.8578 BOND = 1378.9067 ANGLE = 3695.1084 DIHED = 5375.5431 1-4 NB = 1831.5550 1-4 EEL = 24480.2296 VDWAALS = 52398.8057 EELEC = -485241.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 159093.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318197.0511 EKtot = 78099.5392 EPtot = -396296.5903 BOND = 1414.6864 ANGLE = 3739.2325 DIHED = 5416.6075 1-4 NB = 1788.8763 1-4 EEL = 24452.8948 VDWAALS = 52287.5101 EELEC = -485396.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 159094.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318198.7521 EKtot = 78477.8258 EPtot = -396676.5779 BOND = 1388.2751 ANGLE = 3673.0129 DIHED = 5453.9676 1-4 NB = 1813.2089 1-4 EEL = 24469.8018 VDWAALS = 52527.7535 EELEC = -486002.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 159095.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318196.5926 EKtot = 78005.5394 EPtot = -396202.1320 BOND = 1424.2720 ANGLE = 3708.6526 DIHED = 5463.2707 1-4 NB = 1754.3353 1-4 EEL = 24394.4837 VDWAALS = 52495.2292 EELEC = -485442.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 159096.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318196.7738 EKtot = 78004.5690 EPtot = -396201.3428 BOND = 1376.2202 ANGLE = 3686.3376 DIHED = 5421.0929 1-4 NB = 1735.6789 1-4 EEL = 24424.1006 VDWAALS = 52661.1420 EELEC = -485505.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 159097.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318196.7795 EKtot = 77847.9190 EPtot = -396044.6985 BOND = 1435.2654 ANGLE = 3759.8607 DIHED = 5417.1845 1-4 NB = 1786.4130 1-4 EEL = 24429.6710 VDWAALS = 52818.4268 EELEC = -485691.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 159098.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318196.9152 EKtot = 78018.5302 EPtot = -396215.4454 BOND = 1366.6279 ANGLE = 3727.0929 DIHED = 5459.1771 1-4 NB = 1773.3970 1-4 EEL = 24464.1436 VDWAALS = 52700.6750 EELEC = -485706.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 159099.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318197.0612 EKtot = 78181.7912 EPtot = -396378.8523 BOND = 1428.8041 ANGLE = 3630.3254 DIHED = 5388.1050 1-4 NB = 1804.2465 1-4 EEL = 24466.5729 VDWAALS = 52255.2079 EELEC = -485352.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 159100.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.8470 EKtot = 78039.3808 EPtot = -396236.2278 BOND = 1400.7394 ANGLE = 3766.1617 DIHED = 5404.1350 1-4 NB = 1807.3349 1-4 EEL = 24495.8330 VDWAALS = 52013.3927 EELEC = -485123.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 159101.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318197.0872 EKtot = 77991.9846 EPtot = -396189.0718 BOND = 1365.6413 ANGLE = 3703.0335 DIHED = 5460.8074 1-4 NB = 1804.7097 1-4 EEL = 24451.7455 VDWAALS = 52415.9643 EELEC = -485390.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 159102.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318196.9287 EKtot = 78286.1321 EPtot = -396483.0609 BOND = 1395.6146 ANGLE = 3679.3012 DIHED = 5406.8323 1-4 NB = 1767.6180 1-4 EEL = 24463.5717 VDWAALS = 52440.3478 EELEC = -485636.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 159103.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318197.3873 EKtot = 78303.4967 EPtot = -396500.8841 BOND = 1343.9661 ANGLE = 3692.1489 DIHED = 5405.1584 1-4 NB = 1810.6838 1-4 EEL = 24519.2174 VDWAALS = 52556.9682 EELEC = -485829.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 159104.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318196.7737 EKtot = 77805.3552 EPtot = -396002.1288 BOND = 1398.5146 ANGLE = 3677.1344 DIHED = 5355.9222 1-4 NB = 1790.0479 1-4 EEL = 24442.5114 VDWAALS = 52395.8719 EELEC = -485062.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 159105.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318197.0370 EKtot = 78259.2958 EPtot = -396456.3329 BOND = 1415.8542 ANGLE = 3647.8512 DIHED = 5379.4692 1-4 NB = 1787.6526 1-4 EEL = 24475.8873 VDWAALS = 52631.1043 EELEC = -485794.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 159106.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318196.2903 EKtot = 77832.0409 EPtot = -396028.3312 BOND = 1412.4779 ANGLE = 3640.6654 DIHED = 5370.9260 1-4 NB = 1803.6781 1-4 EEL = 24460.4771 VDWAALS = 52247.4217 EELEC = -484963.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 159107.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.6464 EKtot = 77897.5297 EPtot = -396093.1761 BOND = 1451.2255 ANGLE = 3698.7337 DIHED = 5407.7055 1-4 NB = 1767.7510 1-4 EEL = 24403.1322 VDWAALS = 52535.9922 EELEC = -485357.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 159108.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318196.9621 EKtot = 77951.3509 EPtot = -396148.3130 BOND = 1385.2042 ANGLE = 3714.5463 DIHED = 5387.3136 1-4 NB = 1781.6224 1-4 EEL = 24405.0087 VDWAALS = 52421.1292 EELEC = -485243.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 159109.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.2414 EKtot = 78156.9684 EPtot = -396354.2097 BOND = 1372.2065 ANGLE = 3629.9301 DIHED = 5386.1667 1-4 NB = 1755.9916 1-4 EEL = 24418.3141 VDWAALS = 52430.5527 EELEC = -485347.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 159110.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318195.9960 EKtot = 77861.2204 EPtot = -396057.2164 BOND = 1421.9324 ANGLE = 3571.8678 DIHED = 5412.3477 1-4 NB = 1771.9661 1-4 EEL = 24502.9400 VDWAALS = 52465.3765 EELEC = -485203.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 159111.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318196.1247 EKtot = 78008.9612 EPtot = -396205.0860 BOND = 1404.1124 ANGLE = 3666.3256 DIHED = 5426.2368 1-4 NB = 1767.5752 1-4 EEL = 24430.7229 VDWAALS = 52531.7387 EELEC = -485431.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 159112.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318197.2945 EKtot = 77891.9725 EPtot = -396089.2670 BOND = 1409.5137 ANGLE = 3706.6374 DIHED = 5428.8338 1-4 NB = 1806.4458 1-4 EEL = 24408.7573 VDWAALS = 52778.1745 EELEC = -485627.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 159113.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318197.0051 EKtot = 77834.7674 EPtot = -396031.7725 BOND = 1377.1893 ANGLE = 3681.3750 DIHED = 5426.4624 1-4 NB = 1766.7843 1-4 EEL = 24446.3729 VDWAALS = 51923.0564 EELEC = -484653.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 159114.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318197.8896 EKtot = 78464.1678 EPtot = -396662.0574 BOND = 1424.2910 ANGLE = 3726.1794 DIHED = 5438.6547 1-4 NB = 1743.0591 1-4 EEL = 24297.8352 VDWAALS = 52334.5883 EELEC = -485626.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 159115.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318197.2900 EKtot = 77926.7704 EPtot = -396124.0604 BOND = 1339.5534 ANGLE = 3807.9052 DIHED = 5412.1777 1-4 NB = 1772.6231 1-4 EEL = 24344.2357 VDWAALS = 52526.0201 EELEC = -485326.5755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 159116.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.8528 EKtot = 78255.8608 EPtot = -396452.7136 BOND = 1445.9250 ANGLE = 3690.4424 DIHED = 5335.3549 1-4 NB = 1760.6020 1-4 EEL = 24359.7044 VDWAALS = 52614.8250 EELEC = -485659.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 159117.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318197.1294 EKtot = 78045.4668 EPtot = -396242.5962 BOND = 1338.8832 ANGLE = 3689.4576 DIHED = 5415.5168 1-4 NB = 1756.7905 1-4 EEL = 24469.9768 VDWAALS = 51969.1324 EELEC = -484882.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 159118.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318197.3269 EKtot = 78035.9981 EPtot = -396233.3250 BOND = 1430.4004 ANGLE = 3727.7152 DIHED = 5368.8786 1-4 NB = 1768.0449 1-4 EEL = 24376.8833 VDWAALS = 52296.8175 EELEC = -485202.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 159119.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318197.9497 EKtot = 77989.4658 EPtot = -396187.4154 BOND = 1380.4399 ANGLE = 3653.9235 DIHED = 5416.7232 1-4 NB = 1807.4906 1-4 EEL = 24434.2370 VDWAALS = 52474.5213 EELEC = -485354.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 159120.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318196.5134 EKtot = 78238.3778 EPtot = -396434.8912 BOND = 1458.2693 ANGLE = 3676.7699 DIHED = 5366.9087 1-4 NB = 1781.2484 1-4 EEL = 24422.4700 VDWAALS = 52830.4621 EELEC = -485971.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 159121.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318195.4796 EKtot = 78143.6673 EPtot = -396339.1469 BOND = 1427.3746 ANGLE = 3712.9984 DIHED = 5383.9146 1-4 NB = 1764.7791 1-4 EEL = 24330.3949 VDWAALS = 52383.2769 EELEC = -485341.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 159122.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318197.7319 EKtot = 78100.7040 EPtot = -396298.4359 BOND = 1413.3961 ANGLE = 3715.7242 DIHED = 5363.9740 1-4 NB = 1793.8665 1-4 EEL = 24401.7492 VDWAALS = 52219.8527 EELEC = -485206.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9265E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 159123.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318197.2173 EKtot = 78070.9243 EPtot = -396268.1416 BOND = 1371.4380 ANGLE = 3755.3847 DIHED = 5377.1407 1-4 NB = 1772.1520 1-4 EEL = 24419.8556 VDWAALS = 52338.4788 EELEC = -485302.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 159124.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.7067 EKtot = 78034.4438 EPtot = -396231.1506 BOND = 1404.8946 ANGLE = 3683.2533 DIHED = 5414.7629 1-4 NB = 1757.1119 1-4 EEL = 24350.6505 VDWAALS = 52662.6396 EELEC = -485504.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 159125.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.7752 EKtot = 77976.1461 EPtot = -396172.9213 BOND = 1371.8119 ANGLE = 3711.6844 DIHED = 5346.1684 1-4 NB = 1781.6890 1-4 EEL = 24473.6099 VDWAALS = 52394.5327 EELEC = -485252.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 159126.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318197.6100 EKtot = 78312.1725 EPtot = -396509.7824 BOND = 1388.4322 ANGLE = 3683.6585 DIHED = 5365.4531 1-4 NB = 1788.7586 1-4 EEL = 24398.6343 VDWAALS = 52586.0511 EELEC = -485720.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 159127.000 TEMP(K) = 299.41 PRESS = 0.0 Etot = -318195.4621 EKtot = 77545.4827 EPtot = -395740.9448 BOND = 1414.5685 ANGLE = 3655.5649 DIHED = 5372.6257 1-4 NB = 1779.7834 1-4 EEL = 24401.5398 VDWAALS = 52278.1098 EELEC = -484643.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 159128.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318198.1960 EKtot = 77805.6810 EPtot = -396003.8770 BOND = 1406.1773 ANGLE = 3781.9052 DIHED = 5378.4291 1-4 NB = 1781.8278 1-4 EEL = 24465.9649 VDWAALS = 52373.3308 EELEC = -485191.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 159129.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318198.6339 EKtot = 78509.8495 EPtot = -396708.4834 BOND = 1403.5178 ANGLE = 3611.7283 DIHED = 5414.2960 1-4 NB = 1821.9480 1-4 EEL = 24503.5689 VDWAALS = 52175.7517 EELEC = -485639.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 159130.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318196.4198 EKtot = 77929.1246 EPtot = -396125.5444 BOND = 1410.0638 ANGLE = 3671.5028 DIHED = 5419.4746 1-4 NB = 1783.6619 1-4 EEL = 24436.5676 VDWAALS = 52117.4429 EELEC = -484964.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 159131.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318195.8700 EKtot = 77774.3974 EPtot = -395970.2674 BOND = 1381.4478 ANGLE = 3717.1484 DIHED = 5384.2456 1-4 NB = 1820.4719 1-4 EEL = 24453.6618 VDWAALS = 52311.0804 EELEC = -485038.3233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 159132.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318197.0572 EKtot = 77893.6116 EPtot = -396090.6688 BOND = 1348.3669 ANGLE = 3757.0824 DIHED = 5439.3144 1-4 NB = 1780.7391 1-4 EEL = 24445.4205 VDWAALS = 52486.4473 EELEC = -485348.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 159133.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318196.7777 EKtot = 78038.2173 EPtot = -396234.9950 BOND = 1390.3434 ANGLE = 3703.5348 DIHED = 5427.9882 1-4 NB = 1776.9186 1-4 EEL = 24426.5533 VDWAALS = 52368.6010 EELEC = -485328.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 159134.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318197.7013 EKtot = 78129.3759 EPtot = -396327.0772 BOND = 1405.9435 ANGLE = 3691.1714 DIHED = 5400.4766 1-4 NB = 1784.1740 1-4 EEL = 24426.8754 VDWAALS = 52970.7365 EELEC = -486006.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 159135.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318199.5199 EKtot = 78490.8166 EPtot = -396690.3365 BOND = 1381.6927 ANGLE = 3613.9519 DIHED = 5362.4137 1-4 NB = 1803.7545 1-4 EEL = 24475.5799 VDWAALS = 53052.8890 EELEC = -486380.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 159136.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.4462 EKtot = 78041.5094 EPtot = -396237.9557 BOND = 1379.0967 ANGLE = 3702.5554 DIHED = 5376.1621 1-4 NB = 1793.9279 1-4 EEL = 24406.0185 VDWAALS = 52467.0227 EELEC = -485362.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 159137.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318198.1577 EKtot = 78138.6947 EPtot = -396336.8524 BOND = 1378.3976 ANGLE = 3666.8351 DIHED = 5344.1316 1-4 NB = 1780.2356 1-4 EEL = 24431.0261 VDWAALS = 52276.9295 EELEC = -485214.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 159138.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318197.8556 EKtot = 78196.1330 EPtot = -396393.9886 BOND = 1359.9493 ANGLE = 3651.9980 DIHED = 5366.5650 1-4 NB = 1800.0348 1-4 EEL = 24435.5854 VDWAALS = 52718.4245 EELEC = -485726.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 159139.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318197.1930 EKtot = 78133.2871 EPtot = -396330.4801 BOND = 1404.7354 ANGLE = 3667.0083 DIHED = 5407.0795 1-4 NB = 1789.1573 1-4 EEL = 24519.7066 VDWAALS = 52748.6575 EELEC = -485866.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 159140.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318197.5558 EKtot = 77946.2608 EPtot = -396143.8166 BOND = 1399.2429 ANGLE = 3773.3734 DIHED = 5413.8000 1-4 NB = 1783.9027 1-4 EEL = 24374.8594 VDWAALS = 52378.0398 EELEC = -485267.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 159141.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318199.5794 EKtot = 78056.2347 EPtot = -396255.8140 BOND = 1354.8073 ANGLE = 3682.5295 DIHED = 5349.3265 1-4 NB = 1836.8791 1-4 EEL = 24493.1196 VDWAALS = 52143.1649 EELEC = -485115.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 159142.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318197.6180 EKtot = 77942.5677 EPtot = -396140.1857 BOND = 1349.6065 ANGLE = 3839.4347 DIHED = 5378.3097 1-4 NB = 1779.2001 1-4 EEL = 24457.9644 VDWAALS = 52510.5951 EELEC = -485455.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 159143.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318197.4679 EKtot = 78135.5302 EPtot = -396332.9982 BOND = 1396.8173 ANGLE = 3684.8012 DIHED = 5404.6232 1-4 NB = 1789.2439 1-4 EEL = 24470.6218 VDWAALS = 52603.0345 EELEC = -485682.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 159144.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318197.8655 EKtot = 78199.4757 EPtot = -396397.3411 BOND = 1381.3264 ANGLE = 3711.3555 DIHED = 5440.5931 1-4 NB = 1776.2595 1-4 EEL = 24385.8617 VDWAALS = 52497.3357 EELEC = -485590.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 159145.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318195.5908 EKtot = 78117.2511 EPtot = -396312.8419 BOND = 1420.4922 ANGLE = 3769.2853 DIHED = 5395.1366 1-4 NB = 1791.2352 1-4 EEL = 24332.3904 VDWAALS = 52467.6291 EELEC = -485489.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 159146.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318197.6767 EKtot = 78257.6163 EPtot = -396455.2930 BOND = 1365.9095 ANGLE = 3666.0523 DIHED = 5355.9015 1-4 NB = 1808.3326 1-4 EEL = 24518.6091 VDWAALS = 52745.2637 EELEC = -485915.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 159147.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318197.5652 EKtot = 78051.0585 EPtot = -396248.6237 BOND = 1376.8853 ANGLE = 3760.9818 DIHED = 5389.4480 1-4 NB = 1770.2817 1-4 EEL = 24337.0592 VDWAALS = 52508.0672 EELEC = -485391.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 159148.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.7148 EKtot = 78136.2116 EPtot = -396332.9264 BOND = 1420.0363 ANGLE = 3721.9032 DIHED = 5360.4273 1-4 NB = 1804.0800 1-4 EEL = 24406.7823 VDWAALS = 52548.1131 EELEC = -485594.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 159149.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318197.7890 EKtot = 78174.0437 EPtot = -396371.8327 BOND = 1379.2763 ANGLE = 3694.7536 DIHED = 5396.2642 1-4 NB = 1781.1579 1-4 EEL = 24337.5338 VDWAALS = 52588.4052 EELEC = -485549.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 159150.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318198.7552 EKtot = 78254.1566 EPtot = -396452.9118 BOND = 1319.8788 ANGLE = 3742.3158 DIHED = 5425.1262 1-4 NB = 1786.1771 1-4 EEL = 24393.2761 VDWAALS = 52019.7656 EELEC = -485139.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 159151.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318196.0268 EKtot = 78118.7356 EPtot = -396314.7624 BOND = 1427.9679 ANGLE = 3757.8892 DIHED = 5363.2176 1-4 NB = 1764.0066 1-4 EEL = 24422.5720 VDWAALS = 52531.1121 EELEC = -485581.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 159152.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318198.4047 EKtot = 78342.7375 EPtot = -396541.1423 BOND = 1350.4591 ANGLE = 3704.4033 DIHED = 5398.5945 1-4 NB = 1781.2822 1-4 EEL = 24433.6944 VDWAALS = 52666.5378 EELEC = -485876.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 159153.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318196.9592 EKtot = 77977.6622 EPtot = -396174.6215 BOND = 1401.2067 ANGLE = 3750.8038 DIHED = 5368.6399 1-4 NB = 1791.1145 1-4 EEL = 24415.4030 VDWAALS = 52677.9832 EELEC = -485579.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 159154.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318196.9244 EKtot = 78120.2045 EPtot = -396317.1289 BOND = 1394.5984 ANGLE = 3713.6639 DIHED = 5375.4711 1-4 NB = 1777.4188 1-4 EEL = 24412.5254 VDWAALS = 52960.2147 EELEC = -485951.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 159155.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318196.3097 EKtot = 78086.7063 EPtot = -396283.0160 BOND = 1375.0064 ANGLE = 3726.1610 DIHED = 5426.4301 1-4 NB = 1793.3422 1-4 EEL = 24460.0620 VDWAALS = 52959.6210 EELEC = -486023.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 159156.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318197.6719 EKtot = 78021.6872 EPtot = -396219.3591 BOND = 1391.2225 ANGLE = 3663.9021 DIHED = 5382.4219 1-4 NB = 1791.8810 1-4 EEL = 24449.3499 VDWAALS = 52462.7433 EELEC = -485360.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 159157.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318198.3191 EKtot = 78192.0096 EPtot = -396390.3287 BOND = 1375.9204 ANGLE = 3679.9515 DIHED = 5412.0198 1-4 NB = 1769.5247 1-4 EEL = 24393.8116 VDWAALS = 52515.7274 EELEC = -485537.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 159158.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318199.1484 EKtot = 77972.4119 EPtot = -396171.5603 BOND = 1380.2819 ANGLE = 3671.6633 DIHED = 5348.7849 1-4 NB = 1809.7580 1-4 EEL = 24406.9563 VDWAALS = 52397.2358 EELEC = -485186.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 159159.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318198.1164 EKtot = 78343.3568 EPtot = -396541.4732 BOND = 1405.2225 ANGLE = 3705.3424 DIHED = 5412.8019 1-4 NB = 1788.4376 1-4 EEL = 24343.7221 VDWAALS = 52355.7601 EELEC = -485552.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 159160.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318195.7647 EKtot = 78242.6027 EPtot = -396438.3674 BOND = 1447.0679 ANGLE = 3687.5147 DIHED = 5420.4288 1-4 NB = 1784.9810 1-4 EEL = 24385.3001 VDWAALS = 51964.7643 EELEC = -485128.4242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 159161.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318197.7360 EKtot = 78081.4927 EPtot = -396279.2288 BOND = 1388.7347 ANGLE = 3690.0874 DIHED = 5399.0882 1-4 NB = 1790.7854 1-4 EEL = 24381.9822 VDWAALS = 52429.0355 EELEC = -485358.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 159162.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318196.0044 EKtot = 78026.1488 EPtot = -396222.1532 BOND = 1417.4176 ANGLE = 3674.7661 DIHED = 5387.5511 1-4 NB = 1762.4259 1-4 EEL = 24394.3705 VDWAALS = 52528.3798 EELEC = -485387.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 159163.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318197.2776 EKtot = 78173.5019 EPtot = -396370.7795 BOND = 1365.1811 ANGLE = 3713.8257 DIHED = 5383.7287 1-4 NB = 1773.8224 1-4 EEL = 24364.2088 VDWAALS = 52641.9659 EELEC = -485613.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 159164.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318196.1632 EKtot = 77895.8045 EPtot = -396091.9677 BOND = 1399.3794 ANGLE = 3677.3161 DIHED = 5399.2041 1-4 NB = 1789.8255 1-4 EEL = 24395.5866 VDWAALS = 52077.6218 EELEC = -484830.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 159165.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318195.6871 EKtot = 78283.6183 EPtot = -396479.3055 BOND = 1378.6661 ANGLE = 3716.8246 DIHED = 5404.5977 1-4 NB = 1802.0030 1-4 EEL = 24397.0668 VDWAALS = 52475.8539 EELEC = -485654.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 159166.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318198.7040 EKtot = 78369.6111 EPtot = -396568.3151 BOND = 1378.8102 ANGLE = 3637.5257 DIHED = 5369.7105 1-4 NB = 1762.4941 1-4 EEL = 24369.6225 VDWAALS = 53126.1543 EELEC = -486212.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 159167.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.3876 EKtot = 78143.5900 EPtot = -396339.9776 BOND = 1387.3172 ANGLE = 3702.0857 DIHED = 5376.8185 1-4 NB = 1774.2791 1-4 EEL = 24375.1587 VDWAALS = 52100.7044 EELEC = -485056.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 159168.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318197.4187 EKtot = 78170.8723 EPtot = -396368.2910 BOND = 1364.5009 ANGLE = 3654.9597 DIHED = 5365.8910 1-4 NB = 1780.6284 1-4 EEL = 24422.1976 VDWAALS = 51992.4372 EELEC = -484948.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 159169.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318195.7586 EKtot = 77770.6239 EPtot = -395966.3825 BOND = 1362.5096 ANGLE = 3643.9061 DIHED = 5388.3645 1-4 NB = 1792.4922 1-4 EEL = 24445.5793 VDWAALS = 52238.2350 EELEC = -484837.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 159170.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.5108 EKtot = 78109.8930 EPtot = -396306.4037 BOND = 1373.5013 ANGLE = 3623.2876 DIHED = 5415.8025 1-4 NB = 1808.3126 1-4 EEL = 24449.5551 VDWAALS = 52680.4470 EELEC = -485657.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 159171.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318195.3679 EKtot = 77695.0976 EPtot = -395890.4655 BOND = 1405.0577 ANGLE = 3651.4094 DIHED = 5368.1425 1-4 NB = 1742.5545 1-4 EEL = 24443.0987 VDWAALS = 52893.6618 EELEC = -485394.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 159172.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318198.0389 EKtot = 78241.4620 EPtot = -396439.5009 BOND = 1346.2669 ANGLE = 3660.6804 DIHED = 5418.1630 1-4 NB = 1794.8650 1-4 EEL = 24421.7706 VDWAALS = 52370.9315 EELEC = -485452.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 159173.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318195.3805 EKtot = 77805.6327 EPtot = -396001.0132 BOND = 1372.4146 ANGLE = 3680.8539 DIHED = 5401.9402 1-4 NB = 1778.7169 1-4 EEL = 24416.1256 VDWAALS = 52212.5441 EELEC = -484863.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 159174.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318197.2696 EKtot = 78228.8653 EPtot = -396426.1349 BOND = 1353.5782 ANGLE = 3702.6083 DIHED = 5405.1154 1-4 NB = 1791.3284 1-4 EEL = 24393.4510 VDWAALS = 52779.9331 EELEC = -485852.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 159175.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.5792 EKtot = 78116.6605 EPtot = -396314.2398 BOND = 1362.2214 ANGLE = 3687.6170 DIHED = 5380.7283 1-4 NB = 1798.3824 1-4 EEL = 24418.1861 VDWAALS = 52153.4467 EELEC = -485114.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 159176.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318198.3017 EKtot = 78060.5004 EPtot = -396258.8021 BOND = 1354.9141 ANGLE = 3629.1832 DIHED = 5379.5567 1-4 NB = 1788.0988 1-4 EEL = 24417.8987 VDWAALS = 51898.6605 EELEC = -484727.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 159177.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318196.5987 EKtot = 77841.0783 EPtot = -396037.6770 BOND = 1424.6434 ANGLE = 3634.3224 DIHED = 5402.6561 1-4 NB = 1787.2326 1-4 EEL = 24339.2344 VDWAALS = 51881.6833 EELEC = -484507.4492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 159178.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.4082 EKtot = 77967.1194 EPtot = -396162.5276 BOND = 1349.1443 ANGLE = 3704.4081 DIHED = 5388.6870 1-4 NB = 1781.2644 1-4 EEL = 24410.1616 VDWAALS = 52382.9995 EELEC = -485179.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 159179.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318197.0751 EKtot = 78102.2037 EPtot = -396299.2789 BOND = 1347.2481 ANGLE = 3644.2575 DIHED = 5402.8267 1-4 NB = 1755.9379 1-4 EEL = 24463.2751 VDWAALS = 51970.7192 EELEC = -484883.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 159180.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318197.2914 EKtot = 78214.3806 EPtot = -396411.6719 BOND = 1366.8535 ANGLE = 3643.3918 DIHED = 5349.6352 1-4 NB = 1793.1482 1-4 EEL = 24362.8327 VDWAALS = 52316.6414 EELEC = -485244.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 159181.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318197.0685 EKtot = 77935.3200 EPtot = -396132.3885 BOND = 1362.0165 ANGLE = 3720.0462 DIHED = 5371.4663 1-4 NB = 1792.0977 1-4 EEL = 24393.4074 VDWAALS = 52537.3895 EELEC = -485308.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 159182.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318196.0592 EKtot = 77804.5423 EPtot = -396000.6015 BOND = 1318.5957 ANGLE = 3711.2278 DIHED = 5392.1139 1-4 NB = 1816.5647 1-4 EEL = 24443.7801 VDWAALS = 52290.0858 EELEC = -484972.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 159183.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318194.8427 EKtot = 77973.8305 EPtot = -396168.6733 BOND = 1365.7046 ANGLE = 3642.4570 DIHED = 5387.6024 1-4 NB = 1765.2312 1-4 EEL = 24457.5720 VDWAALS = 52703.4194 EELEC = -485490.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 159184.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.5115 EKtot = 78069.7542 EPtot = -396266.2657 BOND = 1394.7062 ANGLE = 3632.9077 DIHED = 5370.7574 1-4 NB = 1771.4771 1-4 EEL = 24333.4973 VDWAALS = 52783.7324 EELEC = -485553.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 159185.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.4104 EKtot = 78209.8498 EPtot = -396405.2602 BOND = 1389.9695 ANGLE = 3704.1659 DIHED = 5394.9910 1-4 NB = 1785.7882 1-4 EEL = 24400.1498 VDWAALS = 51890.0796 EELEC = -484970.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 159186.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.7698 EKtot = 78216.4208 EPtot = -396413.1906 BOND = 1418.4855 ANGLE = 3674.2541 DIHED = 5412.9026 1-4 NB = 1771.2528 1-4 EEL = 24446.1117 VDWAALS = 52347.1362 EELEC = -485483.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 159187.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318195.7928 EKtot = 78245.3209 EPtot = -396441.1136 BOND = 1371.7703 ANGLE = 3754.9562 DIHED = 5404.1146 1-4 NB = 1754.3551 1-4 EEL = 24437.2551 VDWAALS = 52455.6754 EELEC = -485619.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 159188.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318194.9498 EKtot = 77731.2794 EPtot = -395926.2292 BOND = 1365.3368 ANGLE = 3722.9709 DIHED = 5430.8368 1-4 NB = 1807.6845 1-4 EEL = 24448.7646 VDWAALS = 52632.6389 EELEC = -485334.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 159189.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318196.5894 EKtot = 78061.3205 EPtot = -396257.9098 BOND = 1370.0478 ANGLE = 3663.7011 DIHED = 5421.7754 1-4 NB = 1819.9292 1-4 EEL = 24411.9092 VDWAALS = 52511.9467 EELEC = -485457.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 159190.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318198.0608 EKtot = 78428.2069 EPtot = -396626.2677 BOND = 1381.1161 ANGLE = 3694.6279 DIHED = 5380.3572 1-4 NB = 1777.2846 1-4 EEL = 24441.3631 VDWAALS = 52855.1477 EELEC = -486156.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 159191.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318196.6153 EKtot = 77968.8005 EPtot = -396165.4157 BOND = 1404.6119 ANGLE = 3782.4575 DIHED = 5353.0233 1-4 NB = 1796.3926 1-4 EEL = 24451.3044 VDWAALS = 52833.7895 EELEC = -485786.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 159192.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318197.7930 EKtot = 77993.8956 EPtot = -396191.6886 BOND = 1394.3503 ANGLE = 3736.5816 DIHED = 5377.4751 1-4 NB = 1790.9280 1-4 EEL = 24422.2244 VDWAALS = 52095.9610 EELEC = -485009.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 159193.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318197.8083 EKtot = 78390.8209 EPtot = -396588.6292 BOND = 1363.9673 ANGLE = 3691.1224 DIHED = 5436.0980 1-4 NB = 1830.6794 1-4 EEL = 24512.7033 VDWAALS = 52385.8584 EELEC = -485809.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 159194.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318197.9636 EKtot = 78377.5102 EPtot = -396575.4738 BOND = 1369.3812 ANGLE = 3769.9147 DIHED = 5378.8257 1-4 NB = 1780.2352 1-4 EEL = 24395.8633 VDWAALS = 52513.5596 EELEC = -485783.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 159195.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318197.2831 EKtot = 77960.5174 EPtot = -396157.8006 BOND = 1418.5659 ANGLE = 3764.7095 DIHED = 5416.0472 1-4 NB = 1764.8474 1-4 EEL = 24390.9508 VDWAALS = 53110.4067 EELEC = -486023.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 159196.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318198.6464 EKtot = 78237.9076 EPtot = -396436.5539 BOND = 1418.2883 ANGLE = 3664.6401 DIHED = 5413.8182 1-4 NB = 1772.6876 1-4 EEL = 24405.1263 VDWAALS = 52222.3104 EELEC = -485333.4247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 159197.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318197.0611 EKtot = 78150.3132 EPtot = -396347.3743 BOND = 1400.9584 ANGLE = 3755.6785 DIHED = 5409.6703 1-4 NB = 1754.8796 1-4 EEL = 24372.4732 VDWAALS = 52590.3719 EELEC = -485631.4063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 159198.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.7371 EKtot = 78224.1670 EPtot = -396420.9041 BOND = 1397.3943 ANGLE = 3742.5067 DIHED = 5369.6511 1-4 NB = 1776.5699 1-4 EEL = 24384.4611 VDWAALS = 52136.1450 EELEC = -485227.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 159199.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318198.1908 EKtot = 78491.4429 EPtot = -396689.6338 BOND = 1376.5902 ANGLE = 3696.2755 DIHED = 5379.0390 1-4 NB = 1800.5335 1-4 EEL = 24385.9316 VDWAALS = 52246.2119 EELEC = -485574.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7562E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 159200.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.9569 EKtot = 78130.3790 EPtot = -396327.3359 BOND = 1389.7550 ANGLE = 3751.2706 DIHED = 5394.8467 1-4 NB = 1818.4743 1-4 EEL = 24425.3380 VDWAALS = 52565.5659 EELEC = -485672.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 159201.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318198.5669 EKtot = 77963.0074 EPtot = -396161.5743 BOND = 1382.1752 ANGLE = 3724.7296 DIHED = 5398.6516 1-4 NB = 1773.3869 1-4 EEL = 24369.8243 VDWAALS = 52792.2003 EELEC = -485602.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 159202.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318198.2901 EKtot = 77964.9281 EPtot = -396163.2182 BOND = 1351.0913 ANGLE = 3646.3391 DIHED = 5354.1584 1-4 NB = 1808.3582 1-4 EEL = 24468.0119 VDWAALS = 52165.7351 EELEC = -484956.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 159203.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.9526 EKtot = 78216.2149 EPtot = -396414.1675 BOND = 1386.9161 ANGLE = 3692.3707 DIHED = 5385.5530 1-4 NB = 1793.9565 1-4 EEL = 24453.4105 VDWAALS = 52666.6109 EELEC = -485792.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 159204.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318196.0073 EKtot = 78156.8120 EPtot = -396352.8193 BOND = 1372.8276 ANGLE = 3725.0663 DIHED = 5401.4571 1-4 NB = 1761.5253 1-4 EEL = 24373.5881 VDWAALS = 52445.8533 EELEC = -485433.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 159205.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318196.2715 EKtot = 77841.5365 EPtot = -396037.8081 BOND = 1396.4405 ANGLE = 3752.2751 DIHED = 5396.1551 1-4 NB = 1769.5657 1-4 EEL = 24414.4853 VDWAALS = 52075.6719 EELEC = -484842.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 159206.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318195.8531 EKtot = 77871.2220 EPtot = -396067.0751 BOND = 1405.2743 ANGLE = 3685.8927 DIHED = 5391.2852 1-4 NB = 1773.1948 1-4 EEL = 24437.4286 VDWAALS = 52288.3246 EELEC = -485048.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 159207.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318197.2700 EKtot = 78131.2370 EPtot = -396328.5070 BOND = 1389.7139 ANGLE = 3634.6666 DIHED = 5360.1367 1-4 NB = 1784.2613 1-4 EEL = 24360.5059 VDWAALS = 52195.6006 EELEC = -485053.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 159208.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318194.5095 EKtot = 77643.6662 EPtot = -395838.1757 BOND = 1418.2235 ANGLE = 3829.5252 DIHED = 5364.7519 1-4 NB = 1786.8875 1-4 EEL = 24379.3141 VDWAALS = 52265.1531 EELEC = -484882.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 159209.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.2016 EKtot = 78031.7806 EPtot = -396227.9823 BOND = 1447.7037 ANGLE = 3679.4786 DIHED = 5353.4685 1-4 NB = 1799.3430 1-4 EEL = 24421.4793 VDWAALS = 52730.7065 EELEC = -485660.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 159210.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318196.7622 EKtot = 78063.5417 EPtot = -396260.3039 BOND = 1395.7559 ANGLE = 3695.2636 DIHED = 5382.6386 1-4 NB = 1751.4994 1-4 EEL = 24380.9626 VDWAALS = 52032.8268 EELEC = -484899.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 159211.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318197.3317 EKtot = 78325.5626 EPtot = -396522.8942 BOND = 1408.2902 ANGLE = 3745.7357 DIHED = 5377.0247 1-4 NB = 1767.5436 1-4 EEL = 24392.6829 VDWAALS = 52328.5677 EELEC = -485542.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 159212.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318197.2431 EKtot = 78197.0686 EPtot = -396394.3117 BOND = 1406.0546 ANGLE = 3708.7227 DIHED = 5424.0518 1-4 NB = 1767.8972 1-4 EEL = 24351.2740 VDWAALS = 52014.5693 EELEC = -485066.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 159213.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318198.5567 EKtot = 77919.5403 EPtot = -396118.0970 BOND = 1354.3329 ANGLE = 3762.0618 DIHED = 5385.9846 1-4 NB = 1781.5930 1-4 EEL = 24384.4678 VDWAALS = 52177.7237 EELEC = -484964.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 159214.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318198.8257 EKtot = 77905.3220 EPtot = -396104.1478 BOND = 1426.0033 ANGLE = 3684.4865 DIHED = 5356.1769 1-4 NB = 1784.0940 1-4 EEL = 24424.0892 VDWAALS = 52012.4551 EELEC = -484791.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 159215.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.3248 EKtot = 78033.5898 EPtot = -396229.9146 BOND = 1419.5376 ANGLE = 3702.3241 DIHED = 5403.0618 1-4 NB = 1778.8575 1-4 EEL = 24384.1563 VDWAALS = 52742.7909 EELEC = -485660.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 159216.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318197.6266 EKtot = 78408.4490 EPtot = -396606.0755 BOND = 1364.9868 ANGLE = 3772.9887 DIHED = 5404.8366 1-4 NB = 1762.6796 1-4 EEL = 24423.8790 VDWAALS = 52045.6715 EELEC = -485381.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 159217.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318197.1342 EKtot = 78349.1614 EPtot = -396546.2956 BOND = 1397.8762 ANGLE = 3713.8818 DIHED = 5454.7629 1-4 NB = 1790.6582 1-4 EEL = 24414.3088 VDWAALS = 52656.8579 EELEC = -485974.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 159218.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318198.8331 EKtot = 78157.7835 EPtot = -396356.6166 BOND = 1356.8504 ANGLE = 3683.7671 DIHED = 5382.4316 1-4 NB = 1795.7653 1-4 EEL = 24452.7873 VDWAALS = 52397.1902 EELEC = -485425.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 159219.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318197.5320 EKtot = 78186.0425 EPtot = -396383.5745 BOND = 1346.9791 ANGLE = 3682.8726 DIHED = 5451.2709 1-4 NB = 1802.0515 1-4 EEL = 24354.5681 VDWAALS = 52057.7625 EELEC = -485079.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 159220.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318196.5628 EKtot = 78349.5545 EPtot = -396546.1173 BOND = 1392.7306 ANGLE = 3716.7752 DIHED = 5404.8249 1-4 NB = 1784.6617 1-4 EEL = 24422.6655 VDWAALS = 52320.1311 EELEC = -485587.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 159221.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318197.7630 EKtot = 78196.7688 EPtot = -396394.5319 BOND = 1394.6268 ANGLE = 3698.6017 DIHED = 5395.1107 1-4 NB = 1811.5949 1-4 EEL = 24407.7832 VDWAALS = 52081.6985 EELEC = -485183.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 159222.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.1438 EKtot = 78007.8811 EPtot = -396205.0249 BOND = 1440.6119 ANGLE = 3640.0770 DIHED = 5435.7350 1-4 NB = 1755.3642 1-4 EEL = 24441.6616 VDWAALS = 52296.7897 EELEC = -485215.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 159223.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318199.1216 EKtot = 78333.6890 EPtot = -396532.8106 BOND = 1332.7778 ANGLE = 3682.2876 DIHED = 5353.6142 1-4 NB = 1774.3777 1-4 EEL = 24446.2770 VDWAALS = 52080.4388 EELEC = -485202.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 159224.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.9864 EKtot = 78009.8915 EPtot = -396205.8779 BOND = 1414.2556 ANGLE = 3720.3056 DIHED = 5389.7987 1-4 NB = 1743.5229 1-4 EEL = 24315.3425 VDWAALS = 52136.5737 EELEC = -484925.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 159225.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318196.1098 EKtot = 78214.3207 EPtot = -396410.4305 BOND = 1376.1189 ANGLE = 3714.1227 DIHED = 5403.8703 1-4 NB = 1772.2129 1-4 EEL = 24409.6711 VDWAALS = 52465.5072 EELEC = -485551.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 159226.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318196.1530 EKtot = 78087.4564 EPtot = -396283.6094 BOND = 1359.9527 ANGLE = 3695.6161 DIHED = 5384.0101 1-4 NB = 1793.6059 1-4 EEL = 24436.0242 VDWAALS = 51985.6247 EELEC = -484938.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 159227.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318196.4765 EKtot = 77909.1938 EPtot = -396105.6703 BOND = 1346.2521 ANGLE = 3737.1863 DIHED = 5352.0745 1-4 NB = 1806.9918 1-4 EEL = 24396.5276 VDWAALS = 52286.5899 EELEC = -485031.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 159228.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318197.8996 EKtot = 78095.9224 EPtot = -396293.8219 BOND = 1396.7895 ANGLE = 3707.8242 DIHED = 5371.0137 1-4 NB = 1787.8133 1-4 EEL = 24390.3307 VDWAALS = 52592.9136 EELEC = -485540.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 159229.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.8042 EKtot = 78218.9641 EPtot = -396416.7682 BOND = 1393.9959 ANGLE = 3742.8671 DIHED = 5365.4252 1-4 NB = 1780.4936 1-4 EEL = 24375.5102 VDWAALS = 52527.9046 EELEC = -485602.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 159230.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318196.6107 EKtot = 77820.2148 EPtot = -396016.8256 BOND = 1329.6360 ANGLE = 3734.4205 DIHED = 5407.2419 1-4 NB = 1790.5049 1-4 EEL = 24504.1267 VDWAALS = 52621.7134 EELEC = -485404.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 159231.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318197.1288 EKtot = 78203.4303 EPtot = -396400.5591 BOND = 1372.0769 ANGLE = 3769.6331 DIHED = 5428.2252 1-4 NB = 1752.6464 1-4 EEL = 24359.4899 VDWAALS = 52853.5368 EELEC = -485936.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 159232.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318197.6506 EKtot = 77896.2731 EPtot = -396093.9237 BOND = 1437.1920 ANGLE = 3758.0606 DIHED = 5385.8694 1-4 NB = 1761.9705 1-4 EEL = 24340.6093 VDWAALS = 52191.9063 EELEC = -484969.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 159233.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318196.3148 EKtot = 78328.4085 EPtot = -396524.7233 BOND = 1417.0761 ANGLE = 3778.7882 DIHED = 5441.2193 1-4 NB = 1725.0205 1-4 EEL = 24366.8535 VDWAALS = 52683.4509 EELEC = -485937.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 159234.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318197.5084 EKtot = 78161.0841 EPtot = -396358.5925 BOND = 1421.6625 ANGLE = 3672.4125 DIHED = 5404.9078 1-4 NB = 1776.0841 1-4 EEL = 24403.5225 VDWAALS = 52601.5471 EELEC = -485638.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 159235.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318197.3125 EKtot = 78000.1194 EPtot = -396197.4318 BOND = 1393.5270 ANGLE = 3692.0742 DIHED = 5393.9715 1-4 NB = 1787.9278 1-4 EEL = 24399.5830 VDWAALS = 51950.4446 EELEC = -484814.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 159236.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318195.5872 EKtot = 78295.2482 EPtot = -396490.8354 BOND = 1422.7741 ANGLE = 3677.1032 DIHED = 5415.8436 1-4 NB = 1778.2094 1-4 EEL = 24407.5217 VDWAALS = 52987.3333 EELEC = -486179.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 159237.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.4962 EKtot = 78099.7907 EPtot = -396295.2869 BOND = 1374.6692 ANGLE = 3759.7478 DIHED = 5403.0917 1-4 NB = 1767.4376 1-4 EEL = 24410.1856 VDWAALS = 52441.8800 EELEC = -485452.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 159238.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318196.1349 EKtot = 77979.6452 EPtot = -396175.7801 BOND = 1367.2725 ANGLE = 3703.4532 DIHED = 5372.7699 1-4 NB = 1788.4071 1-4 EEL = 24394.7494 VDWAALS = 52699.9956 EELEC = -485502.4278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 159239.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318197.1224 EKtot = 77949.4008 EPtot = -396146.5232 BOND = 1413.6122 ANGLE = 3692.8574 DIHED = 5439.3866 1-4 NB = 1779.8628 1-4 EEL = 24391.0984 VDWAALS = 52766.2454 EELEC = -485629.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 159240.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318195.5973 EKtot = 77982.9200 EPtot = -396178.5172 BOND = 1352.4776 ANGLE = 3667.0246 DIHED = 5421.7374 1-4 NB = 1809.4657 1-4 EEL = 24417.3043 VDWAALS = 52202.4627 EELEC = -485048.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 159241.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.1554 EKtot = 77995.3595 EPtot = -396191.5150 BOND = 1363.6434 ANGLE = 3725.0732 DIHED = 5419.1120 1-4 NB = 1765.7550 1-4 EEL = 24350.4253 VDWAALS = 53083.7169 EELEC = -485899.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 159242.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.3548 EKtot = 78191.0320 EPtot = -396388.3868 BOND = 1384.5944 ANGLE = 3648.4788 DIHED = 5371.1356 1-4 NB = 1805.6087 1-4 EEL = 24408.8856 VDWAALS = 52501.3058 EELEC = -485508.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 159243.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318196.6463 EKtot = 78103.8509 EPtot = -396300.4973 BOND = 1412.2757 ANGLE = 3705.2082 DIHED = 5362.6588 1-4 NB = 1776.9372 1-4 EEL = 24391.7587 VDWAALS = 52199.4925 EELEC = -485148.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 159244.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318195.3293 EKtot = 78035.0316 EPtot = -396230.3608 BOND = 1369.4568 ANGLE = 3710.3988 DIHED = 5400.8763 1-4 NB = 1747.3973 1-4 EEL = 24417.0835 VDWAALS = 52769.6178 EELEC = -485645.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3389E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 159245.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318196.5787 EKtot = 77835.5309 EPtot = -396032.1096 BOND = 1382.7827 ANGLE = 3675.9661 DIHED = 5401.7493 1-4 NB = 1792.0361 1-4 EEL = 24383.8920 VDWAALS = 52356.8367 EELEC = -485025.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 159246.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318197.2427 EKtot = 77986.5105 EPtot = -396183.7532 BOND = 1375.7755 ANGLE = 3705.0404 DIHED = 5409.2561 1-4 NB = 1761.9115 1-4 EEL = 24337.8910 VDWAALS = 51632.5262 EELEC = -484406.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 159247.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318197.5160 EKtot = 78239.4262 EPtot = -396436.9421 BOND = 1401.7032 ANGLE = 3561.9517 DIHED = 5451.3374 1-4 NB = 1796.1598 1-4 EEL = 24380.1332 VDWAALS = 52170.3606 EELEC = -485198.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 159248.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318195.3708 EKtot = 78003.9636 EPtot = -396199.3343 BOND = 1394.6063 ANGLE = 3772.7616 DIHED = 5377.6667 1-4 NB = 1757.4156 1-4 EEL = 24378.4767 VDWAALS = 52192.2954 EELEC = -485072.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 159249.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318194.5618 EKtot = 77960.9957 EPtot = -396155.5575 BOND = 1395.5150 ANGLE = 3734.4638 DIHED = 5347.1067 1-4 NB = 1789.4408 1-4 EEL = 24458.1900 VDWAALS = 52302.1682 EELEC = -485182.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 159250.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318197.4823 EKtot = 77979.3404 EPtot = -396176.8227 BOND = 1424.2688 ANGLE = 3677.0276 DIHED = 5415.3954 1-4 NB = 1788.0215 1-4 EEL = 24448.8489 VDWAALS = 52396.4989 EELEC = -485326.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 159251.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318196.7252 EKtot = 77849.8907 EPtot = -396046.6158 BOND = 1398.0748 ANGLE = 3780.0066 DIHED = 5411.4384 1-4 NB = 1771.3108 1-4 EEL = 24320.3427 VDWAALS = 52430.1656 EELEC = -485157.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 159252.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.9099 EKtot = 78144.1095 EPtot = -396341.0194 BOND = 1394.2863 ANGLE = 3716.9905 DIHED = 5447.0266 1-4 NB = 1752.5726 1-4 EEL = 24407.1917 VDWAALS = 52574.4252 EELEC = -485633.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 159253.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318198.6303 EKtot = 78068.6884 EPtot = -396267.3186 BOND = 1469.2800 ANGLE = 3654.8241 DIHED = 5404.2205 1-4 NB = 1756.1364 1-4 EEL = 24292.0225 VDWAALS = 52620.8878 EELEC = -485464.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 159254.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318195.1541 EKtot = 77951.8185 EPtot = -396146.9726 BOND = 1476.7630 ANGLE = 3704.8389 DIHED = 5427.4504 1-4 NB = 1762.9050 1-4 EEL = 24404.2967 VDWAALS = 52829.8601 EELEC = -485753.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 159255.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318196.6303 EKtot = 78024.5523 EPtot = -396221.1827 BOND = 1346.6747 ANGLE = 3675.3278 DIHED = 5394.5706 1-4 NB = 1769.4806 1-4 EEL = 24468.7427 VDWAALS = 52406.0648 EELEC = -485282.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 159256.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318197.1876 EKtot = 78026.1770 EPtot = -396223.3646 BOND = 1430.5954 ANGLE = 3635.2930 DIHED = 5378.9233 1-4 NB = 1756.0553 1-4 EEL = 24384.0752 VDWAALS = 52818.0415 EELEC = -485626.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 159257.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318196.7623 EKtot = 77986.4679 EPtot = -396183.2302 BOND = 1373.8291 ANGLE = 3737.9108 DIHED = 5394.4672 1-4 NB = 1754.4619 1-4 EEL = 24325.4073 VDWAALS = 52334.9189 EELEC = -485104.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 159258.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318197.3460 EKtot = 77939.4860 EPtot = -396136.8320 BOND = 1367.5116 ANGLE = 3692.9777 DIHED = 5430.8012 1-4 NB = 1793.7055 1-4 EEL = 24435.1365 VDWAALS = 52717.1957 EELEC = -485574.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 159259.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318195.9329 EKtot = 78143.6454 EPtot = -396339.5783 BOND = 1434.7844 ANGLE = 3618.7160 DIHED = 5380.8865 1-4 NB = 1807.8939 1-4 EEL = 24422.4231 VDWAALS = 52679.4448 EELEC = -485683.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 159260.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318194.1433 EKtot = 78020.7456 EPtot = -396214.8889 BOND = 1467.9931 ANGLE = 3722.4923 DIHED = 5416.6169 1-4 NB = 1771.2382 1-4 EEL = 24386.0855 VDWAALS = 52672.7485 EELEC = -485652.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 159261.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.5887 EKtot = 78182.3086 EPtot = -396378.8973 BOND = 1421.5378 ANGLE = 3672.3889 DIHED = 5408.2532 1-4 NB = 1797.5741 1-4 EEL = 24372.7959 VDWAALS = 52120.2969 EELEC = -485171.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 159262.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318198.6136 EKtot = 78102.7576 EPtot = -396301.3712 BOND = 1390.9673 ANGLE = 3641.2486 DIHED = 5389.0434 1-4 NB = 1835.1352 1-4 EEL = 24383.1213 VDWAALS = 52085.1503 EELEC = -485026.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 159263.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318197.6619 EKtot = 78093.0717 EPtot = -396290.7336 BOND = 1388.8571 ANGLE = 3655.7837 DIHED = 5392.5130 1-4 NB = 1744.8740 1-4 EEL = 24420.5698 VDWAALS = 52263.5385 EELEC = -485156.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 159264.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318196.7349 EKtot = 77912.8665 EPtot = -396109.6014 BOND = 1412.9519 ANGLE = 3681.5320 DIHED = 5357.3657 1-4 NB = 1792.1836 1-4 EEL = 24430.0846 VDWAALS = 52234.9783 EELEC = -485018.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 159265.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318197.3041 EKtot = 78473.1159 EPtot = -396670.4200 BOND = 1367.3662 ANGLE = 3738.2241 DIHED = 5402.7163 1-4 NB = 1780.9379 1-4 EEL = 24422.5261 VDWAALS = 52686.8253 EELEC = -486069.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 159266.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318196.6811 EKtot = 78063.7490 EPtot = -396260.4301 BOND = 1384.5550 ANGLE = 3783.9186 DIHED = 5381.7688 1-4 NB = 1775.9768 1-4 EEL = 24290.4479 VDWAALS = 52050.1129 EELEC = -484927.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 159267.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318196.8482 EKtot = 78288.7317 EPtot = -396485.5798 BOND = 1372.2366 ANGLE = 3754.5701 DIHED = 5365.8616 1-4 NB = 1761.9716 1-4 EEL = 24368.6255 VDWAALS = 51890.7620 EELEC = -484999.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 159268.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318196.6951 EKtot = 78267.5089 EPtot = -396464.2040 BOND = 1403.1604 ANGLE = 3733.0877 DIHED = 5368.4403 1-4 NB = 1784.9036 1-4 EEL = 24372.5764 VDWAALS = 52011.0074 EELEC = -485137.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 159269.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318198.1501 EKtot = 78143.4975 EPtot = -396341.6476 BOND = 1317.4414 ANGLE = 3676.0970 DIHED = 5381.7570 1-4 NB = 1782.5863 1-4 EEL = 24439.1864 VDWAALS = 52621.8175 EELEC = -485560.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 159270.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318195.9700 EKtot = 78148.9523 EPtot = -396344.9224 BOND = 1373.2672 ANGLE = 3677.8184 DIHED = 5399.5152 1-4 NB = 1780.5087 1-4 EEL = 24369.9456 VDWAALS = 52212.1205 EELEC = -485158.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 159271.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318197.4238 EKtot = 78057.9112 EPtot = -396255.3350 BOND = 1382.0983 ANGLE = 3708.1713 DIHED = 5387.5744 1-4 NB = 1756.0230 1-4 EEL = 24378.1840 VDWAALS = 52543.1179 EELEC = -485410.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 159272.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318197.1886 EKtot = 77725.9671 EPtot = -395923.1558 BOND = 1418.7980 ANGLE = 3657.9423 DIHED = 5380.6533 1-4 NB = 1759.0206 1-4 EEL = 24380.1216 VDWAALS = 52347.0955 EELEC = -484866.7871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 159273.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318196.8213 EKtot = 78236.6498 EPtot = -396433.4711 BOND = 1412.2487 ANGLE = 3649.9449 DIHED = 5391.9378 1-4 NB = 1784.9946 1-4 EEL = 24430.5646 VDWAALS = 52420.7054 EELEC = -485523.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 159274.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318195.9798 EKtot = 77740.8600 EPtot = -395936.8398 BOND = 1380.6540 ANGLE = 3702.8587 DIHED = 5395.6868 1-4 NB = 1780.1378 1-4 EEL = 24367.7781 VDWAALS = 52365.0797 EELEC = -484929.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 159275.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318196.1082 EKtot = 78152.6587 EPtot = -396348.7669 BOND = 1420.9629 ANGLE = 3744.8815 DIHED = 5422.1272 1-4 NB = 1798.4627 1-4 EEL = 24355.7699 VDWAALS = 52964.3847 EELEC = -486055.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 159276.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318198.2780 EKtot = 77987.9684 EPtot = -396186.2464 BOND = 1364.6252 ANGLE = 3730.6862 DIHED = 5385.6554 1-4 NB = 1807.8804 1-4 EEL = 24492.7654 VDWAALS = 52531.4098 EELEC = -485499.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 159277.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318198.1234 EKtot = 77811.6919 EPtot = -396009.8153 BOND = 1400.3278 ANGLE = 3662.5936 DIHED = 5426.4929 1-4 NB = 1787.8776 1-4 EEL = 24453.5709 VDWAALS = 52324.7611 EELEC = -485065.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 159278.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318197.7118 EKtot = 78082.0119 EPtot = -396279.7237 BOND = 1390.0411 ANGLE = 3723.2750 DIHED = 5404.0566 1-4 NB = 1779.1853 1-4 EEL = 24408.7552 VDWAALS = 52347.1854 EELEC = -485332.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 159279.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318195.9138 EKtot = 77846.5720 EPtot = -396042.4858 BOND = 1379.8240 ANGLE = 3711.7730 DIHED = 5391.5310 1-4 NB = 1768.1511 1-4 EEL = 24473.7264 VDWAALS = 52205.6391 EELEC = -484973.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 159280.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318197.1992 EKtot = 78238.7408 EPtot = -396435.9400 BOND = 1374.2804 ANGLE = 3740.2401 DIHED = 5406.7528 1-4 NB = 1763.7556 1-4 EEL = 24418.7589 VDWAALS = 52877.5606 EELEC = -486017.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 159281.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.6681 EKtot = 78116.5976 EPtot = -396314.2656 BOND = 1404.4804 ANGLE = 3737.4952 DIHED = 5370.9132 1-4 NB = 1787.4564 1-4 EEL = 24423.2064 VDWAALS = 52876.9811 EELEC = -485914.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 159282.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318196.9918 EKtot = 77943.3904 EPtot = -396140.3821 BOND = 1433.9535 ANGLE = 3753.5984 DIHED = 5365.2972 1-4 NB = 1789.4891 1-4 EEL = 24487.9104 VDWAALS = 52380.6446 EELEC = -485351.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 159283.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -318198.1838 EKtot = 78773.3534 EPtot = -396971.5372 BOND = 1396.3077 ANGLE = 3665.1284 DIHED = 5409.1579 1-4 NB = 1817.7491 1-4 EEL = 24445.3872 VDWAALS = 52495.1146 EELEC = -486200.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 159284.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318197.3064 EKtot = 78270.4751 EPtot = -396467.7815 BOND = 1438.5273 ANGLE = 3674.5929 DIHED = 5380.4957 1-4 NB = 1786.1640 1-4 EEL = 24384.5710 VDWAALS = 52457.5202 EELEC = -485589.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 159285.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.9630 EKtot = 78052.2901 EPtot = -396248.2531 BOND = 1479.3688 ANGLE = 3725.6501 DIHED = 5421.2979 1-4 NB = 1758.1445 1-4 EEL = 24411.3086 VDWAALS = 51877.6059 EELEC = -484921.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 159286.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318197.5408 EKtot = 78196.2700 EPtot = -396393.8107 BOND = 1436.3817 ANGLE = 3679.6999 DIHED = 5444.2004 1-4 NB = 1787.2685 1-4 EEL = 24347.6688 VDWAALS = 52249.6202 EELEC = -485338.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 159287.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318196.5695 EKtot = 77981.6033 EPtot = -396178.1729 BOND = 1432.6919 ANGLE = 3670.5741 DIHED = 5416.1012 1-4 NB = 1746.0657 1-4 EEL = 24412.3454 VDWAALS = 52239.2323 EELEC = -485095.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 159288.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.7656 EKtot = 78220.8651 EPtot = -396417.6307 BOND = 1444.4571 ANGLE = 3783.2448 DIHED = 5446.9731 1-4 NB = 1780.7885 1-4 EEL = 24298.4965 VDWAALS = 52476.3995 EELEC = -485647.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 159289.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.4606 EKtot = 78220.1912 EPtot = -396416.6518 BOND = 1354.1938 ANGLE = 3793.8226 DIHED = 5385.5237 1-4 NB = 1815.1821 1-4 EEL = 24466.0069 VDWAALS = 52178.5917 EELEC = -485409.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 159290.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318196.9516 EKtot = 77930.9354 EPtot = -396127.8870 BOND = 1404.5659 ANGLE = 3730.7982 DIHED = 5411.7187 1-4 NB = 1818.2756 1-4 EEL = 24471.2237 VDWAALS = 52570.9808 EELEC = -485535.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 159291.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.7361 EKtot = 77977.7387 EPtot = -396173.4747 BOND = 1383.0836 ANGLE = 3768.4854 DIHED = 5427.9357 1-4 NB = 1778.1265 1-4 EEL = 24400.1877 VDWAALS = 52148.3952 EELEC = -485079.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 159292.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318195.9797 EKtot = 78280.0972 EPtot = -396476.0769 BOND = 1401.8777 ANGLE = 3705.7144 DIHED = 5431.1870 1-4 NB = 1790.0103 1-4 EEL = 24424.7277 VDWAALS = 52540.0920 EELEC = -485769.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 159293.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318196.3814 EKtot = 78263.4028 EPtot = -396459.7843 BOND = 1389.5475 ANGLE = 3671.8690 DIHED = 5395.0903 1-4 NB = 1794.4937 1-4 EEL = 24411.1851 VDWAALS = 52927.7731 EELEC = -486049.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6341E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 159294.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318197.8984 EKtot = 77951.6870 EPtot = -396149.5853 BOND = 1388.1620 ANGLE = 3630.5424 DIHED = 5408.4950 1-4 NB = 1803.0103 1-4 EEL = 24457.1871 VDWAALS = 53215.9983 EELEC = -486052.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 159295.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318197.6852 EKtot = 78276.9114 EPtot = -396474.5966 BOND = 1344.2445 ANGLE = 3750.4015 DIHED = 5358.8183 1-4 NB = 1822.8931 1-4 EEL = 24489.2724 VDWAALS = 52830.4138 EELEC = -486070.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 159296.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318198.2112 EKtot = 78282.8274 EPtot = -396481.0386 BOND = 1389.6623 ANGLE = 3749.4055 DIHED = 5436.5543 1-4 NB = 1777.4909 1-4 EEL = 24362.2456 VDWAALS = 52549.5434 EELEC = -485745.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 159297.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318196.9743 EKtot = 78178.3220 EPtot = -396375.2963 BOND = 1437.2171 ANGLE = 3712.7212 DIHED = 5373.0560 1-4 NB = 1799.1163 1-4 EEL = 24427.3168 VDWAALS = 52709.6504 EELEC = -485834.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 159298.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318198.2437 EKtot = 77947.3658 EPtot = -396145.6095 BOND = 1409.2463 ANGLE = 3678.3930 DIHED = 5455.7138 1-4 NB = 1832.2535 1-4 EEL = 24461.6438 VDWAALS = 52152.0277 EELEC = -485134.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 159299.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318197.2989 EKtot = 78176.2097 EPtot = -396373.5086 BOND = 1420.6735 ANGLE = 3777.2507 DIHED = 5399.8183 1-4 NB = 1799.8796 1-4 EEL = 24389.2572 VDWAALS = 53108.7255 EELEC = -486269.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 159300.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318197.3960 EKtot = 78231.6796 EPtot = -396429.0757 BOND = 1439.0943 ANGLE = 3700.9758 DIHED = 5421.2978 1-4 NB = 1767.9996 1-4 EEL = 24385.4885 VDWAALS = 52633.9585 EELEC = -485777.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 159301.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.5743 EKtot = 78047.5376 EPtot = -396243.1119 BOND = 1452.5656 ANGLE = 3771.8019 DIHED = 5445.4232 1-4 NB = 1784.7568 1-4 EEL = 24392.2309 VDWAALS = 52045.1684 EELEC = -485135.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 159302.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318196.9889 EKtot = 78171.6255 EPtot = -396368.6144 BOND = 1370.7347 ANGLE = 3747.3549 DIHED = 5409.4165 1-4 NB = 1778.9935 1-4 EEL = 24368.9482 VDWAALS = 52361.8801 EELEC = -485405.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 159303.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318196.3519 EKtot = 77871.9893 EPtot = -396068.3412 BOND = 1388.3705 ANGLE = 3764.6257 DIHED = 5387.8004 1-4 NB = 1830.7792 1-4 EEL = 24467.6903 VDWAALS = 52712.2165 EELEC = -485619.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 159304.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318196.4990 EKtot = 78099.0406 EPtot = -396295.5396 BOND = 1381.9103 ANGLE = 3720.6524 DIHED = 5420.5443 1-4 NB = 1742.5778 1-4 EEL = 24394.9546 VDWAALS = 52190.3854 EELEC = -485146.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 159305.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318195.8477 EKtot = 78157.5371 EPtot = -396353.3848 BOND = 1430.4482 ANGLE = 3686.0092 DIHED = 5415.5496 1-4 NB = 1776.6763 1-4 EEL = 24396.2529 VDWAALS = 52938.6418 EELEC = -485996.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 159306.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318196.6789 EKtot = 77910.8907 EPtot = -396107.5696 BOND = 1357.8208 ANGLE = 3806.3958 DIHED = 5369.6835 1-4 NB = 1792.6432 1-4 EEL = 24447.6335 VDWAALS = 52223.2072 EELEC = -485104.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 159307.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318198.7408 EKtot = 78346.2479 EPtot = -396544.9886 BOND = 1370.4738 ANGLE = 3727.4876 DIHED = 5350.1515 1-4 NB = 1778.3183 1-4 EEL = 24450.5676 VDWAALS = 52383.9460 EELEC = -485605.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3957E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 159308.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318198.0869 EKtot = 78319.9305 EPtot = -396518.0173 BOND = 1365.1121 ANGLE = 3671.0440 DIHED = 5382.0530 1-4 NB = 1805.5247 1-4 EEL = 24506.8581 VDWAALS = 52965.8730 EELEC = -486214.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 159309.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318195.2918 EKtot = 78016.8007 EPtot = -396212.0926 BOND = 1417.5756 ANGLE = 3728.7126 DIHED = 5412.8001 1-4 NB = 1750.2776 1-4 EEL = 24410.1341 VDWAALS = 52800.2689 EELEC = -485731.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 159310.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318198.1038 EKtot = 77646.8203 EPtot = -395844.9241 BOND = 1408.9202 ANGLE = 3677.9525 DIHED = 5381.5283 1-4 NB = 1798.7385 1-4 EEL = 24429.1551 VDWAALS = 52213.7013 EELEC = -484754.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 159311.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318196.3926 EKtot = 78418.5543 EPtot = -396614.9468 BOND = 1373.7985 ANGLE = 3731.3399 DIHED = 5425.6594 1-4 NB = 1774.7127 1-4 EEL = 24462.1407 VDWAALS = 53011.0005 EELEC = -486393.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 159312.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.5476 EKtot = 77975.9272 EPtot = -396172.4749 BOND = 1415.0845 ANGLE = 3725.5503 DIHED = 5400.7724 1-4 NB = 1751.9248 1-4 EEL = 24376.1211 VDWAALS = 52464.8388 EELEC = -485306.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 159313.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318195.9134 EKtot = 78177.0825 EPtot = -396372.9959 BOND = 1373.4946 ANGLE = 3691.6932 DIHED = 5351.0666 1-4 NB = 1767.2595 1-4 EEL = 24437.9453 VDWAALS = 52135.6328 EELEC = -485130.0878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 159314.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318196.9228 EKtot = 78302.7237 EPtot = -396499.6465 BOND = 1398.6331 ANGLE = 3653.5315 DIHED = 5429.3977 1-4 NB = 1788.5729 1-4 EEL = 24404.9858 VDWAALS = 52625.5755 EELEC = -485800.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 159315.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318196.9222 EKtot = 77933.2942 EPtot = -396130.2164 BOND = 1366.0275 ANGLE = 3779.1951 DIHED = 5382.3152 1-4 NB = 1808.1835 1-4 EEL = 24422.0012 VDWAALS = 52845.5645 EELEC = -485733.5033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 159316.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.1558 EKtot = 78090.0211 EPtot = -396286.1769 BOND = 1405.8013 ANGLE = 3727.2357 DIHED = 5388.7455 1-4 NB = 1775.3978 1-4 EEL = 24395.2696 VDWAALS = 52497.5476 EELEC = -485476.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 159317.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318197.7604 EKtot = 78168.5212 EPtot = -396366.2816 BOND = 1385.2143 ANGLE = 3697.5035 DIHED = 5421.0878 1-4 NB = 1805.7037 1-4 EEL = 24414.5068 VDWAALS = 52448.4992 EELEC = -485538.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 159318.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318195.5875 EKtot = 78006.0334 EPtot = -396201.6209 BOND = 1409.4590 ANGLE = 3715.9999 DIHED = 5396.9083 1-4 NB = 1778.6703 1-4 EEL = 24414.4919 VDWAALS = 52935.4362 EELEC = -485852.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 159319.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.1401 EKtot = 78095.3829 EPtot = -396291.5230 BOND = 1368.3142 ANGLE = 3771.2168 DIHED = 5423.0821 1-4 NB = 1755.8420 1-4 EEL = 24362.0412 VDWAALS = 52588.3031 EELEC = -485560.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 159320.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318196.5173 EKtot = 78145.6893 EPtot = -396342.2066 BOND = 1395.8173 ANGLE = 3776.4281 DIHED = 5434.8060 1-4 NB = 1743.7534 1-4 EEL = 24399.7305 VDWAALS = 52247.2814 EELEC = -485340.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 159321.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318196.3375 EKtot = 78203.0639 EPtot = -396399.4014 BOND = 1388.2289 ANGLE = 3749.2397 DIHED = 5383.1523 1-4 NB = 1750.3520 1-4 EEL = 24387.3956 VDWAALS = 52296.4421 EELEC = -485354.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 159322.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.9744 EKtot = 78002.0398 EPtot = -396198.0143 BOND = 1457.8141 ANGLE = 3703.5746 DIHED = 5421.6279 1-4 NB = 1789.9630 1-4 EEL = 24398.3001 VDWAALS = 52328.0251 EELEC = -485297.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 159323.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318197.7003 EKtot = 77941.2815 EPtot = -396138.9817 BOND = 1399.1747 ANGLE = 3727.1670 DIHED = 5428.3394 1-4 NB = 1800.9804 1-4 EEL = 24454.4369 VDWAALS = 52626.0817 EELEC = -485575.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 159324.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318197.7469 EKtot = 78091.6469 EPtot = -396289.3939 BOND = 1433.4960 ANGLE = 3723.1125 DIHED = 5391.5232 1-4 NB = 1795.8229 1-4 EEL = 24466.2351 VDWAALS = 52430.8190 EELEC = -485530.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 159325.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318197.7781 EKtot = 77953.4183 EPtot = -396151.1965 BOND = 1374.9210 ANGLE = 3730.3326 DIHED = 5384.1598 1-4 NB = 1778.2965 1-4 EEL = 24429.7915 VDWAALS = 52134.0656 EELEC = -484982.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 159326.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318196.7080 EKtot = 78399.0358 EPtot = -396595.7438 BOND = 1382.1344 ANGLE = 3683.3034 DIHED = 5376.1788 1-4 NB = 1818.2031 1-4 EEL = 24368.0255 VDWAALS = 52422.2896 EELEC = -485645.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 159327.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.1069 EKtot = 78194.0374 EPtot = -396391.1442 BOND = 1398.5820 ANGLE = 3696.5844 DIHED = 5430.0597 1-4 NB = 1786.9698 1-4 EEL = 24410.8464 VDWAALS = 52558.4698 EELEC = -485672.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 159328.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318198.0268 EKtot = 77859.1074 EPtot = -396057.1342 BOND = 1326.1780 ANGLE = 3709.8251 DIHED = 5404.0695 1-4 NB = 1815.4676 1-4 EEL = 24455.3241 VDWAALS = 52442.9299 EELEC = -485210.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 159329.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318197.1862 EKtot = 78232.7919 EPtot = -396429.9781 BOND = 1426.7949 ANGLE = 3698.6579 DIHED = 5377.3694 1-4 NB = 1777.9357 1-4 EEL = 24426.2934 VDWAALS = 52227.1958 EELEC = -485364.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 159330.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.4182 EKtot = 78088.0857 EPtot = -396284.5040 BOND = 1336.4757 ANGLE = 3700.7876 DIHED = 5415.7938 1-4 NB = 1812.5255 1-4 EEL = 24434.5458 VDWAALS = 52821.1493 EELEC = -485805.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 159331.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318195.1522 EKtot = 77730.4110 EPtot = -395925.5632 BOND = 1439.9675 ANGLE = 3749.9715 DIHED = 5373.0512 1-4 NB = 1775.4002 1-4 EEL = 24441.9263 VDWAALS = 52748.8635 EELEC = -485454.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 159332.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318196.2164 EKtot = 77786.3339 EPtot = -395982.5503 BOND = 1373.4485 ANGLE = 3755.4910 DIHED = 5397.8265 1-4 NB = 1782.2157 1-4 EEL = 24480.6345 VDWAALS = 52086.4197 EELEC = -484858.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 159333.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318196.3098 EKtot = 77781.3552 EPtot = -395977.6650 BOND = 1355.0799 ANGLE = 3751.4116 DIHED = 5404.1365 1-4 NB = 1798.0320 1-4 EEL = 24442.7890 VDWAALS = 52696.8079 EELEC = -485425.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 159334.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318196.0265 EKtot = 77949.9722 EPtot = -396145.9987 BOND = 1445.8909 ANGLE = 3707.0039 DIHED = 5395.9771 1-4 NB = 1772.9599 1-4 EEL = 24399.9655 VDWAALS = 52771.3184 EELEC = -485639.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 159335.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318196.0767 EKtot = 77953.7140 EPtot = -396149.7907 BOND = 1440.9448 ANGLE = 3708.5486 DIHED = 5401.5575 1-4 NB = 1800.8376 1-4 EEL = 24422.3591 VDWAALS = 52882.7326 EELEC = -485806.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6028E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 159336.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318197.7496 EKtot = 78330.9375 EPtot = -396528.6871 BOND = 1363.9836 ANGLE = 3685.9622 DIHED = 5396.9374 1-4 NB = 1828.0881 1-4 EEL = 24387.2984 VDWAALS = 52605.3143 EELEC = -485796.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 159337.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.2014 EKtot = 77969.7151 EPtot = -396166.9164 BOND = 1396.5777 ANGLE = 3644.2520 DIHED = 5357.3133 1-4 NB = 1808.6763 1-4 EEL = 24447.8755 VDWAALS = 52308.6236 EELEC = -485130.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 159338.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318197.1033 EKtot = 77887.3515 EPtot = -396084.4549 BOND = 1441.9880 ANGLE = 3622.1704 DIHED = 5386.8957 1-4 NB = 1780.3660 1-4 EEL = 24394.0258 VDWAALS = 52653.1342 EELEC = -485363.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 159339.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -318196.8001 EKtot = 77628.7525 EPtot = -395825.5527 BOND = 1389.8160 ANGLE = 3737.5141 DIHED = 5407.9503 1-4 NB = 1787.4074 1-4 EEL = 24511.3214 VDWAALS = 52143.7586 EELEC = -484803.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 159340.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318198.1702 EKtot = 77948.1235 EPtot = -396146.2937 BOND = 1369.6163 ANGLE = 3604.0183 DIHED = 5378.9074 1-4 NB = 1762.6454 1-4 EEL = 24361.0596 VDWAALS = 52825.9756 EELEC = -485448.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 159341.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318198.2170 EKtot = 78196.1576 EPtot = -396394.3746 BOND = 1390.1227 ANGLE = 3613.3277 DIHED = 5413.3203 1-4 NB = 1806.1584 1-4 EEL = 24383.5256 VDWAALS = 52682.1490 EELEC = -485682.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 159342.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318197.3731 EKtot = 78101.5844 EPtot = -396298.9575 BOND = 1395.7477 ANGLE = 3641.9230 DIHED = 5365.0176 1-4 NB = 1773.3730 1-4 EEL = 24449.6531 VDWAALS = 52321.8669 EELEC = -485246.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 159343.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318197.4908 EKtot = 78241.4472 EPtot = -396438.9380 BOND = 1388.7002 ANGLE = 3719.8290 DIHED = 5366.8581 1-4 NB = 1777.6865 1-4 EEL = 24441.2616 VDWAALS = 52679.7497 EELEC = -485813.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 159344.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.2051 EKtot = 78220.1643 EPtot = -396416.3694 BOND = 1381.4253 ANGLE = 3680.6915 DIHED = 5364.2882 1-4 NB = 1819.0253 1-4 EEL = 24420.3268 VDWAALS = 52706.4861 EELEC = -485788.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 159345.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318197.4159 EKtot = 78070.5007 EPtot = -396267.9166 BOND = 1413.8746 ANGLE = 3682.4693 DIHED = 5344.6092 1-4 NB = 1738.0138 1-4 EEL = 24363.1297 VDWAALS = 51939.3290 EELEC = -484749.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 159346.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318197.1432 EKtot = 78169.6962 EPtot = -396366.8394 BOND = 1376.3287 ANGLE = 3622.2541 DIHED = 5379.0296 1-4 NB = 1776.0703 1-4 EEL = 24452.4336 VDWAALS = 52786.3202 EELEC = -485759.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 159347.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318195.9769 EKtot = 77943.9531 EPtot = -396139.9300 BOND = 1395.9423 ANGLE = 3641.9807 DIHED = 5385.3002 1-4 NB = 1780.4672 1-4 EEL = 24380.6678 VDWAALS = 52560.0711 EELEC = -485284.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 159348.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.2663 EKtot = 78040.2524 EPtot = -396236.5186 BOND = 1366.7809 ANGLE = 3647.6833 DIHED = 5414.0364 1-4 NB = 1783.8334 1-4 EEL = 24492.2080 VDWAALS = 51950.1352 EELEC = -484891.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 159349.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.6114 EKtot = 77956.1469 EPtot = -396151.7582 BOND = 1355.1785 ANGLE = 3614.3848 DIHED = 5401.7514 1-4 NB = 1785.1062 1-4 EEL = 24462.9500 VDWAALS = 52488.3362 EELEC = -485259.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 159350.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.7603 EKtot = 78069.5335 EPtot = -396266.2938 BOND = 1355.1232 ANGLE = 3596.6116 DIHED = 5357.3753 1-4 NB = 1805.9812 1-4 EEL = 24418.2729 VDWAALS = 52287.2373 EELEC = -485086.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 159351.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318194.9766 EKtot = 77870.5173 EPtot = -396065.4939 BOND = 1420.2472 ANGLE = 3609.5229 DIHED = 5408.7391 1-4 NB = 1786.2536 1-4 EEL = 24427.7830 VDWAALS = 51956.6237 EELEC = -484674.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 159352.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318195.9568 EKtot = 77813.2929 EPtot = -396009.2497 BOND = 1413.8236 ANGLE = 3666.0588 DIHED = 5418.8858 1-4 NB = 1785.8901 1-4 EEL = 24444.3751 VDWAALS = 52541.2288 EELEC = -485279.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 159353.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318196.2333 EKtot = 77901.6255 EPtot = -396097.8588 BOND = 1358.1110 ANGLE = 3726.8739 DIHED = 5329.3266 1-4 NB = 1789.1102 1-4 EEL = 24482.1236 VDWAALS = 52481.4147 EELEC = -485264.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 159354.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318197.7244 EKtot = 78214.6308 EPtot = -396412.3552 BOND = 1374.8103 ANGLE = 3701.5571 DIHED = 5369.0933 1-4 NB = 1779.8830 1-4 EEL = 24411.6317 VDWAALS = 52509.6115 EELEC = -485558.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 159355.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318198.6060 EKtot = 78194.8602 EPtot = -396393.4662 BOND = 1337.9223 ANGLE = 3666.6082 DIHED = 5397.2381 1-4 NB = 1793.9051 1-4 EEL = 24379.6767 VDWAALS = 52440.1761 EELEC = -485408.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 159356.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318196.4067 EKtot = 78374.5818 EPtot = -396570.9885 BOND = 1380.8847 ANGLE = 3762.1595 DIHED = 5372.6201 1-4 NB = 1802.0173 1-4 EEL = 24451.8381 VDWAALS = 51972.6044 EELEC = -485313.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 159357.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318196.3123 EKtot = 77845.5541 EPtot = -396041.8664 BOND = 1391.7731 ANGLE = 3705.0564 DIHED = 5419.2888 1-4 NB = 1813.9028 1-4 EEL = 24407.4040 VDWAALS = 52490.0428 EELEC = -485269.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 159358.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.0899 EKtot = 78009.5279 EPtot = -396206.6178 BOND = 1394.6345 ANGLE = 3738.0193 DIHED = 5355.6185 1-4 NB = 1778.5652 1-4 EEL = 24354.7418 VDWAALS = 52400.8599 EELEC = -485229.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 159359.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318197.4904 EKtot = 78078.5968 EPtot = -396276.0872 BOND = 1391.5415 ANGLE = 3693.0294 DIHED = 5425.4010 1-4 NB = 1761.5696 1-4 EEL = 24376.1840 VDWAALS = 52611.6075 EELEC = -485535.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 159360.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.6586 EKtot = 78224.5927 EPtot = -396421.2512 BOND = 1368.3272 ANGLE = 3716.8616 DIHED = 5388.1877 1-4 NB = 1805.3712 1-4 EEL = 24437.4212 VDWAALS = 52185.9758 EELEC = -485323.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 159361.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318196.9690 EKtot = 78213.5444 EPtot = -396410.5133 BOND = 1377.9095 ANGLE = 3691.5531 DIHED = 5384.4787 1-4 NB = 1774.4425 1-4 EEL = 24398.2886 VDWAALS = 52930.2475 EELEC = -485967.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 159362.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318194.7196 EKtot = 78219.7597 EPtot = -396414.4793 BOND = 1394.0116 ANGLE = 3719.4131 DIHED = 5400.9278 1-4 NB = 1773.3302 1-4 EEL = 24385.3104 VDWAALS = 51937.7822 EELEC = -485025.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 159363.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318196.9194 EKtot = 78453.0152 EPtot = -396649.9346 BOND = 1371.4006 ANGLE = 3588.8030 DIHED = 5378.0077 1-4 NB = 1783.4311 1-4 EEL = 24448.7022 VDWAALS = 52836.5214 EELEC = -486056.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 159364.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318196.9746 EKtot = 78187.0568 EPtot = -396384.0314 BOND = 1397.7918 ANGLE = 3704.5679 DIHED = 5371.4966 1-4 NB = 1787.1764 1-4 EEL = 24346.5557 VDWAALS = 52253.8402 EELEC = -485245.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 159365.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.4865 EKtot = 78035.1622 EPtot = -396231.6487 BOND = 1408.5742 ANGLE = 3782.4893 DIHED = 5379.9625 1-4 NB = 1739.0978 1-4 EEL = 24312.5435 VDWAALS = 52751.0095 EELEC = -485605.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 159366.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.8378 EKtot = 78343.2025 EPtot = -396540.0403 BOND = 1401.6454 ANGLE = 3656.7637 DIHED = 5402.8519 1-4 NB = 1792.6797 1-4 EEL = 24434.6773 VDWAALS = 52406.4070 EELEC = -485635.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 159367.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318197.7296 EKtot = 78347.7825 EPtot = -396545.5121 BOND = 1390.9357 ANGLE = 3736.8101 DIHED = 5400.4011 1-4 NB = 1768.1091 1-4 EEL = 24406.9670 VDWAALS = 52405.9520 EELEC = -485654.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 159368.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318197.3114 EKtot = 78151.9750 EPtot = -396349.2864 BOND = 1406.0179 ANGLE = 3706.9339 DIHED = 5408.0378 1-4 NB = 1775.1607 1-4 EEL = 24370.6445 VDWAALS = 52925.5174 EELEC = -485941.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 159369.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318197.0657 EKtot = 77996.5348 EPtot = -396193.6005 BOND = 1399.2054 ANGLE = 3673.9621 DIHED = 5397.3122 1-4 NB = 1784.9307 1-4 EEL = 24384.6172 VDWAALS = 52377.3573 EELEC = -485210.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 159370.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318196.9257 EKtot = 77924.4001 EPtot = -396121.3258 BOND = 1386.4582 ANGLE = 3662.9871 DIHED = 5407.7536 1-4 NB = 1802.4464 1-4 EEL = 24498.0463 VDWAALS = 52348.6091 EELEC = -485227.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 159371.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318195.8873 EKtot = 77949.5130 EPtot = -396145.4003 BOND = 1460.7802 ANGLE = 3736.0988 DIHED = 5375.5399 1-4 NB = 1790.3996 1-4 EEL = 24343.7906 VDWAALS = 52975.3908 EELEC = -485827.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 159372.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318197.3550 EKtot = 78134.6765 EPtot = -396332.0315 BOND = 1411.3817 ANGLE = 3744.7407 DIHED = 5385.2645 1-4 NB = 1766.0369 1-4 EEL = 24363.0432 VDWAALS = 52609.8013 EELEC = -485612.3000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 159373.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318194.9255 EKtot = 77796.8837 EPtot = -395991.8091 BOND = 1403.2970 ANGLE = 3733.6969 DIHED = 5415.4393 1-4 NB = 1780.0149 1-4 EEL = 24396.7096 VDWAALS = 52859.2242 EELEC = -485580.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 159374.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318196.5496 EKtot = 78249.2562 EPtot = -396445.8057 BOND = 1449.0940 ANGLE = 3697.7553 DIHED = 5357.2967 1-4 NB = 1789.8674 1-4 EEL = 24390.4304 VDWAALS = 52461.8686 EELEC = -485592.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 159375.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.1187 EKtot = 78118.9619 EPtot = -396316.0806 BOND = 1442.7419 ANGLE = 3812.1935 DIHED = 5407.3596 1-4 NB = 1764.3994 1-4 EEL = 24344.8541 VDWAALS = 52027.2851 EELEC = -485114.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5477E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 159376.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318196.7041 EKtot = 78072.3413 EPtot = -396269.0455 BOND = 1363.2893 ANGLE = 3741.4459 DIHED = 5416.2397 1-4 NB = 1812.0864 1-4 EEL = 24384.0253 VDWAALS = 52293.4374 EELEC = -485279.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 159377.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.0061 EKtot = 78129.7947 EPtot = -396325.8009 BOND = 1406.4947 ANGLE = 3725.5943 DIHED = 5435.9092 1-4 NB = 1796.8431 1-4 EEL = 24415.7512 VDWAALS = 52355.9481 EELEC = -485462.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 159378.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318196.9516 EKtot = 77876.2679 EPtot = -396073.2195 BOND = 1463.6929 ANGLE = 3787.0882 DIHED = 5381.8683 1-4 NB = 1783.2932 1-4 EEL = 24320.4518 VDWAALS = 52201.2459 EELEC = -485010.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 159379.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318198.5203 EKtot = 77792.9984 EPtot = -395991.5186 BOND = 1400.7016 ANGLE = 3742.6864 DIHED = 5397.3498 1-4 NB = 1771.0661 1-4 EEL = 24397.6340 VDWAALS = 52456.3052 EELEC = -485157.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 159380.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318198.2318 EKtot = 77873.5610 EPtot = -396071.7927 BOND = 1406.6728 ANGLE = 3810.4353 DIHED = 5413.1145 1-4 NB = 1781.5798 1-4 EEL = 24412.0161 VDWAALS = 52120.8509 EELEC = -485016.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 159381.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318195.3902 EKtot = 77971.2519 EPtot = -396166.6421 BOND = 1440.7112 ANGLE = 3789.8519 DIHED = 5415.0005 1-4 NB = 1774.9063 1-4 EEL = 24341.8225 VDWAALS = 52649.8509 EELEC = -485578.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 159382.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318195.9274 EKtot = 78158.7938 EPtot = -396354.7212 BOND = 1452.5699 ANGLE = 3818.6320 DIHED = 5402.8883 1-4 NB = 1778.5475 1-4 EEL = 24354.7119 VDWAALS = 52221.2716 EELEC = -485383.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 159383.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318198.2109 EKtot = 78082.5212 EPtot = -396280.7321 BOND = 1422.4738 ANGLE = 3785.2168 DIHED = 5398.1800 1-4 NB = 1779.9548 1-4 EEL = 24389.9928 VDWAALS = 52649.7726 EELEC = -485706.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 159384.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318197.6011 EKtot = 78147.8415 EPtot = -396345.4426 BOND = 1391.4319 ANGLE = 3754.0080 DIHED = 5388.7121 1-4 NB = 1803.0160 1-4 EEL = 24370.4625 VDWAALS = 52861.9839 EELEC = -485915.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 159385.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.5415 EKtot = 77994.9651 EPtot = -396191.5066 BOND = 1438.3756 ANGLE = 3761.8203 DIHED = 5382.0082 1-4 NB = 1769.9139 1-4 EEL = 24353.0351 VDWAALS = 52428.6607 EELEC = -485325.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 159386.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.5420 EKtot = 78029.2121 EPtot = -396225.7541 BOND = 1386.8838 ANGLE = 3742.7925 DIHED = 5420.8249 1-4 NB = 1802.5701 1-4 EEL = 24412.1838 VDWAALS = 52206.7556 EELEC = -485197.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 159387.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318197.0493 EKtot = 78207.1802 EPtot = -396404.2295 BOND = 1403.5484 ANGLE = 3750.8096 DIHED = 5410.2594 1-4 NB = 1776.5768 1-4 EEL = 24319.7710 VDWAALS = 52582.2716 EELEC = -485647.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 159388.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318197.7622 EKtot = 78421.6781 EPtot = -396619.4404 BOND = 1405.4698 ANGLE = 3738.0486 DIHED = 5377.0256 1-4 NB = 1764.1094 1-4 EEL = 24376.3378 VDWAALS = 52462.6811 EELEC = -485743.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 159389.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318199.8113 EKtot = 78244.8642 EPtot = -396444.6754 BOND = 1391.4653 ANGLE = 3736.2859 DIHED = 5437.6938 1-4 NB = 1794.1200 1-4 EEL = 24388.9480 VDWAALS = 52368.6901 EELEC = -485561.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 159390.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318196.5401 EKtot = 77802.8011 EPtot = -395999.3412 BOND = 1392.3645 ANGLE = 3815.1490 DIHED = 5441.7219 1-4 NB = 1831.5631 1-4 EEL = 24415.9112 VDWAALS = 52550.2437 EELEC = -485446.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 159391.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318195.8725 EKtot = 78328.8912 EPtot = -396524.7636 BOND = 1420.1685 ANGLE = 3793.9097 DIHED = 5377.8595 1-4 NB = 1777.3240 1-4 EEL = 24373.4390 VDWAALS = 52689.8238 EELEC = -485957.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 159392.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318198.2030 EKtot = 78262.9449 EPtot = -396461.1479 BOND = 1396.8529 ANGLE = 3745.6414 DIHED = 5411.2118 1-4 NB = 1802.9538 1-4 EEL = 24403.4079 VDWAALS = 52685.3634 EELEC = -485906.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 159393.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318198.5285 EKtot = 78066.0566 EPtot = -396264.5851 BOND = 1361.1118 ANGLE = 3737.2995 DIHED = 5462.9904 1-4 NB = 1830.4769 1-4 EEL = 24486.5724 VDWAALS = 52490.4673 EELEC = -485633.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 159394.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318197.2001 EKtot = 77900.3874 EPtot = -396097.5875 BOND = 1379.3793 ANGLE = 3789.1756 DIHED = 5386.6319 1-4 NB = 1799.6310 1-4 EEL = 24448.8678 VDWAALS = 52397.9026 EELEC = -485299.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 159395.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318195.6399 EKtot = 78116.2460 EPtot = -396311.8858 BOND = 1410.0960 ANGLE = 3791.2383 DIHED = 5392.8670 1-4 NB = 1796.2552 1-4 EEL = 24374.5089 VDWAALS = 52812.8748 EELEC = -485889.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 159396.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318196.5867 EKtot = 78018.8408 EPtot = -396215.4276 BOND = 1448.7434 ANGLE = 3753.6079 DIHED = 5389.4683 1-4 NB = 1727.7213 1-4 EEL = 24318.2346 VDWAALS = 52755.6571 EELEC = -485608.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 159397.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.6562 EKtot = 77977.0035 EPtot = -396172.6596 BOND = 1420.9514 ANGLE = 3844.5702 DIHED = 5402.3341 1-4 NB = 1767.6699 1-4 EEL = 24332.5793 VDWAALS = 52576.5723 EELEC = -485517.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 159398.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.9526 EKtot = 78136.4659 EPtot = -396332.4186 BOND = 1415.0694 ANGLE = 3720.7656 DIHED = 5408.8622 1-4 NB = 1811.9281 1-4 EEL = 24383.6930 VDWAALS = 52698.9346 EELEC = -485771.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7705E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 159399.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318196.9795 EKtot = 78392.3349 EPtot = -396589.3145 BOND = 1424.3271 ANGLE = 3735.1149 DIHED = 5413.1541 1-4 NB = 1769.2696 1-4 EEL = 24339.8316 VDWAALS = 52382.4501 EELEC = -485653.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 159400.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318197.6895 EKtot = 78152.5287 EPtot = -396350.2182 BOND = 1409.2049 ANGLE = 3748.0133 DIHED = 5400.4178 1-4 NB = 1793.2139 1-4 EEL = 24343.9067 VDWAALS = 52074.4967 EELEC = -485119.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 159401.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318198.0187 EKtot = 78319.4618 EPtot = -396517.4805 BOND = 1411.8026 ANGLE = 3764.8182 DIHED = 5375.9165 1-4 NB = 1755.7179 1-4 EEL = 24324.5498 VDWAALS = 52681.7222 EELEC = -485832.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 159402.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318198.7868 EKtot = 78232.1924 EPtot = -396430.9792 BOND = 1392.4940 ANGLE = 3792.1082 DIHED = 5399.9320 1-4 NB = 1809.2626 1-4 EEL = 24421.2120 VDWAALS = 52831.3136 EELEC = -486077.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 159403.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318199.3095 EKtot = 78231.5920 EPtot = -396430.9016 BOND = 1459.9062 ANGLE = 3769.3404 DIHED = 5429.2824 1-4 NB = 1805.2234 1-4 EEL = 24392.9155 VDWAALS = 52671.2005 EELEC = -485958.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 159404.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318197.6297 EKtot = 78185.2733 EPtot = -396382.9030 BOND = 1443.6343 ANGLE = 3758.2947 DIHED = 5433.3568 1-4 NB = 1772.7880 1-4 EEL = 24385.3589 VDWAALS = 52447.5492 EELEC = -485623.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 159405.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318196.6545 EKtot = 78160.1869 EPtot = -396356.8414 BOND = 1439.0995 ANGLE = 3770.2520 DIHED = 5410.2331 1-4 NB = 1767.0270 1-4 EEL = 24385.3836 VDWAALS = 52076.9144 EELEC = -485205.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 159406.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318196.3279 EKtot = 77853.0158 EPtot = -396049.3437 BOND = 1447.6325 ANGLE = 3747.8912 DIHED = 5396.7776 1-4 NB = 1792.6593 1-4 EEL = 24359.8478 VDWAALS = 52360.6034 EELEC = -485154.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 159407.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.6261 EKtot = 77999.8719 EPtot = -396196.4980 BOND = 1444.9470 ANGLE = 3666.7499 DIHED = 5423.2032 1-4 NB = 1797.7812 1-4 EEL = 24379.4562 VDWAALS = 51872.2586 EELEC = -484780.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 159408.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318197.4934 EKtot = 78042.8076 EPtot = -396240.3010 BOND = 1471.6251 ANGLE = 3682.7088 DIHED = 5431.2485 1-4 NB = 1800.1040 1-4 EEL = 24350.5770 VDWAALS = 52543.7689 EELEC = -485520.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 159409.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.8831 EKtot = 78189.9599 EPtot = -396385.8430 BOND = 1389.1351 ANGLE = 3770.2417 DIHED = 5421.7889 1-4 NB = 1774.5502 1-4 EEL = 24420.5403 VDWAALS = 52595.5535 EELEC = -485757.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 159410.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318196.5221 EKtot = 78194.7993 EPtot = -396391.3214 BOND = 1447.3210 ANGLE = 3673.2554 DIHED = 5398.3546 1-4 NB = 1760.5218 1-4 EEL = 24338.3372 VDWAALS = 52408.1434 EELEC = -485417.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 159411.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318197.2226 EKtot = 78069.6562 EPtot = -396266.8789 BOND = 1434.1212 ANGLE = 3758.8664 DIHED = 5479.2193 1-4 NB = 1792.0758 1-4 EEL = 24426.0263 VDWAALS = 52244.5826 EELEC = -485401.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 159412.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318198.2397 EKtot = 78158.8723 EPtot = -396357.1120 BOND = 1438.9356 ANGLE = 3700.1065 DIHED = 5460.0589 1-4 NB = 1771.6132 1-4 EEL = 24387.6408 VDWAALS = 52474.3175 EELEC = -485589.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 159413.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.2900 EKtot = 78217.2610 EPtot = -396414.5509 BOND = 1406.1003 ANGLE = 3642.8651 DIHED = 5418.9102 1-4 NB = 1818.9284 1-4 EEL = 24414.0883 VDWAALS = 52427.3292 EELEC = -485542.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 159414.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318196.4506 EKtot = 78283.2178 EPtot = -396479.6684 BOND = 1370.4046 ANGLE = 3740.4865 DIHED = 5371.9119 1-4 NB = 1776.6490 1-4 EEL = 24367.4716 VDWAALS = 52558.2150 EELEC = -485664.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 159415.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.8781 EKtot = 78183.3783 EPtot = -396380.2563 BOND = 1367.0232 ANGLE = 3643.4860 DIHED = 5413.8378 1-4 NB = 1811.2393 1-4 EEL = 24492.7509 VDWAALS = 52340.6666 EELEC = -485449.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 159416.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318196.3847 EKtot = 78273.3075 EPtot = -396469.6922 BOND = 1349.2707 ANGLE = 3690.5936 DIHED = 5419.7330 1-4 NB = 1808.6011 1-4 EEL = 24485.9968 VDWAALS = 52755.6136 EELEC = -485979.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 159417.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318196.8532 EKtot = 78380.7059 EPtot = -396577.5591 BOND = 1378.5775 ANGLE = 3616.2101 DIHED = 5415.6988 1-4 NB = 1784.6814 1-4 EEL = 24428.5362 VDWAALS = 52028.5413 EELEC = -485229.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 159418.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318197.1290 EKtot = 78172.7925 EPtot = -396369.9215 BOND = 1340.2987 ANGLE = 3757.2343 DIHED = 5418.6667 1-4 NB = 1777.8369 1-4 EEL = 24373.2278 VDWAALS = 52840.0316 EELEC = -485877.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 159419.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318195.8613 EKtot = 78238.5963 EPtot = -396434.4576 BOND = 1399.8489 ANGLE = 3735.5939 DIHED = 5378.0393 1-4 NB = 1778.3730 1-4 EEL = 24405.0118 VDWAALS = 52566.0764 EELEC = -485697.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 159420.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318196.6374 EKtot = 78160.5845 EPtot = -396357.2220 BOND = 1397.7222 ANGLE = 3665.8298 DIHED = 5400.6268 1-4 NB = 1784.6893 1-4 EEL = 24416.2994 VDWAALS = 52600.0541 EELEC = -485622.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 159421.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318196.8920 EKtot = 77983.9082 EPtot = -396180.8002 BOND = 1386.9733 ANGLE = 3622.9226 DIHED = 5408.2271 1-4 NB = 1771.4441 1-4 EEL = 24394.0277 VDWAALS = 52949.4128 EELEC = -485713.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 159422.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318195.2238 EKtot = 77803.0318 EPtot = -395998.2556 BOND = 1437.7511 ANGLE = 3702.3092 DIHED = 5418.6170 1-4 NB = 1779.9726 1-4 EEL = 24423.8261 VDWAALS = 52318.7612 EELEC = -485079.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 159423.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.2742 EKtot = 77999.0001 EPtot = -396195.2743 BOND = 1389.3393 ANGLE = 3681.0855 DIHED = 5373.3224 1-4 NB = 1760.3572 1-4 EEL = 24396.0715 VDWAALS = 52358.5630 EELEC = -485154.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 159424.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318196.6978 EKtot = 78112.5710 EPtot = -396309.2688 BOND = 1426.9833 ANGLE = 3710.5454 DIHED = 5377.5740 1-4 NB = 1781.0329 1-4 EEL = 24407.8711 VDWAALS = 52745.0885 EELEC = -485758.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 159425.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.9072 EKtot = 78093.9012 EPtot = -396290.8084 BOND = 1391.8907 ANGLE = 3634.5029 DIHED = 5441.8294 1-4 NB = 1787.9241 1-4 EEL = 24421.5824 VDWAALS = 52531.5767 EELEC = -485500.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 159426.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318195.7401 EKtot = 77848.4521 EPtot = -396044.1923 BOND = 1405.1409 ANGLE = 3679.5098 DIHED = 5414.3519 1-4 NB = 1780.6122 1-4 EEL = 24399.6324 VDWAALS = 51795.8751 EELEC = -484519.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 159427.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318196.5732 EKtot = 78468.8590 EPtot = -396665.4322 BOND = 1373.9553 ANGLE = 3711.9627 DIHED = 5384.9774 1-4 NB = 1786.0797 1-4 EEL = 24399.2145 VDWAALS = 51985.0218 EELEC = -485306.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 159428.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318196.4889 EKtot = 77985.6456 EPtot = -396182.1346 BOND = 1413.1086 ANGLE = 3673.4522 DIHED = 5421.5036 1-4 NB = 1814.8558 1-4 EEL = 24427.3505 VDWAALS = 52083.3135 EELEC = -485015.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 159429.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.7232 EKtot = 78233.2096 EPtot = -396430.9327 BOND = 1415.1347 ANGLE = 3647.5583 DIHED = 5416.8260 1-4 NB = 1783.1819 1-4 EEL = 24390.8359 VDWAALS = 52449.8985 EELEC = -485534.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 159430.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318197.4766 EKtot = 77949.8707 EPtot = -396147.3473 BOND = 1400.9432 ANGLE = 3642.8834 DIHED = 5397.9035 1-4 NB = 1785.2035 1-4 EEL = 24399.4125 VDWAALS = 52916.5693 EELEC = -485690.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 159431.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318197.5230 EKtot = 78139.5048 EPtot = -396337.0278 BOND = 1339.1138 ANGLE = 3669.8493 DIHED = 5414.5584 1-4 NB = 1775.7532 1-4 EEL = 24415.2493 VDWAALS = 53176.8392 EELEC = -486128.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 159432.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318196.6520 EKtot = 78271.3262 EPtot = -396467.9783 BOND = 1419.2550 ANGLE = 3753.4302 DIHED = 5387.9891 1-4 NB = 1774.5455 1-4 EEL = 24336.9579 VDWAALS = 53264.5298 EELEC = -486404.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 159433.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318196.9902 EKtot = 78416.1493 EPtot = -396613.1396 BOND = 1445.4474 ANGLE = 3636.5381 DIHED = 5406.8839 1-4 NB = 1787.4952 1-4 EEL = 24372.0165 VDWAALS = 52628.7528 EELEC = -485890.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 159434.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318197.5567 EKtot = 78277.1414 EPtot = -396474.6981 BOND = 1413.3477 ANGLE = 3691.5283 DIHED = 5429.6024 1-4 NB = 1770.4129 1-4 EEL = 24371.0449 VDWAALS = 52915.7667 EELEC = -486066.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 159435.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318196.7158 EKtot = 78245.0090 EPtot = -396441.7248 BOND = 1417.1041 ANGLE = 3665.8384 DIHED = 5371.7522 1-4 NB = 1795.0651 1-4 EEL = 24463.3363 VDWAALS = 52441.2989 EELEC = -485596.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 159436.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318198.4488 EKtot = 78262.6751 EPtot = -396461.1240 BOND = 1410.4949 ANGLE = 3649.7020 DIHED = 5392.7854 1-4 NB = 1828.2824 1-4 EEL = 24404.1890 VDWAALS = 52645.8687 EELEC = -485792.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9041E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 159437.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318198.5598 EKtot = 78070.6537 EPtot = -396269.2136 BOND = 1417.8783 ANGLE = 3670.7349 DIHED = 5410.1516 1-4 NB = 1790.7917 1-4 EEL = 24378.4789 VDWAALS = 52642.5436 EELEC = -485579.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 159438.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318197.1803 EKtot = 78259.8872 EPtot = -396457.0675 BOND = 1410.0108 ANGLE = 3749.8826 DIHED = 5431.9657 1-4 NB = 1776.8274 1-4 EEL = 24415.7573 VDWAALS = 52217.7554 EELEC = -485459.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 159439.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318194.4798 EKtot = 78278.9313 EPtot = -396473.4111 BOND = 1385.5584 ANGLE = 3813.3549 DIHED = 5392.8190 1-4 NB = 1828.2557 1-4 EEL = 24417.1120 VDWAALS = 53041.3029 EELEC = -486351.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 159440.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318196.8235 EKtot = 78359.5684 EPtot = -396556.3919 BOND = 1465.8071 ANGLE = 3712.4948 DIHED = 5435.8686 1-4 NB = 1759.5347 1-4 EEL = 24353.7819 VDWAALS = 51835.1409 EELEC = -485119.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 159441.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318197.8402 EKtot = 78200.1540 EPtot = -396397.9942 BOND = 1365.9934 ANGLE = 3803.0375 DIHED = 5410.5635 1-4 NB = 1834.7594 1-4 EEL = 24352.8292 VDWAALS = 52678.0660 EELEC = -485843.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 159442.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318195.9134 EKtot = 78240.8244 EPtot = -396436.7377 BOND = 1441.8966 ANGLE = 3764.1692 DIHED = 5404.0406 1-4 NB = 1766.3277 1-4 EEL = 24530.3488 VDWAALS = 52777.7257 EELEC = -486121.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 159443.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318197.1222 EKtot = 78348.7565 EPtot = -396545.8788 BOND = 1379.6027 ANGLE = 3653.3937 DIHED = 5443.9327 1-4 NB = 1810.6740 1-4 EEL = 24421.2577 VDWAALS = 53017.4734 EELEC = -486272.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 159444.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318197.1485 EKtot = 78289.9425 EPtot = -396487.0910 BOND = 1430.5002 ANGLE = 3663.8209 DIHED = 5401.0185 1-4 NB = 1794.6432 1-4 EEL = 24500.1012 VDWAALS = 52769.0421 EELEC = -486046.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 159445.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.0422 EKtot = 78072.7011 EPtot = -396268.7433 BOND = 1386.6544 ANGLE = 3713.6230 DIHED = 5390.8500 1-4 NB = 1788.6346 1-4 EEL = 24353.6736 VDWAALS = 52306.6262 EELEC = -485208.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6505E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 159446.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318196.6706 EKtot = 78337.9096 EPtot = -396534.5803 BOND = 1404.5084 ANGLE = 3759.6781 DIHED = 5397.3188 1-4 NB = 1795.8963 1-4 EEL = 24379.3782 VDWAALS = 52578.9653 EELEC = -485850.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 159447.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -318196.1868 EKtot = 78612.7493 EPtot = -396808.9361 BOND = 1433.8806 ANGLE = 3636.2092 DIHED = 5427.9375 1-4 NB = 1800.2860 1-4 EEL = 24441.5012 VDWAALS = 52811.1754 EELEC = -486359.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 159448.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318196.9219 EKtot = 78461.3107 EPtot = -396658.2326 BOND = 1418.5127 ANGLE = 3683.6252 DIHED = 5447.7782 1-4 NB = 1778.1032 1-4 EEL = 24434.2742 VDWAALS = 52824.4599 EELEC = -486244.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 159449.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318196.9050 EKtot = 78159.2459 EPtot = -396356.1509 BOND = 1407.3570 ANGLE = 3658.7844 DIHED = 5442.5089 1-4 NB = 1801.4007 1-4 EEL = 24421.3240 VDWAALS = 52384.8642 EELEC = -485472.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 159450.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.1472 EKtot = 78041.0484 EPtot = -396237.1955 BOND = 1412.9479 ANGLE = 3683.2515 DIHED = 5399.3487 1-4 NB = 1784.2373 1-4 EEL = 24416.7013 VDWAALS = 52603.7753 EELEC = -485537.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 159451.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318197.3445 EKtot = 78263.5085 EPtot = -396460.8531 BOND = 1404.4314 ANGLE = 3658.9601 DIHED = 5429.1503 1-4 NB = 1782.2191 1-4 EEL = 24404.1048 VDWAALS = 52106.2318 EELEC = -485245.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 159452.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318195.5654 EKtot = 78114.3620 EPtot = -396309.9274 BOND = 1302.4533 ANGLE = 3719.0135 DIHED = 5431.0295 1-4 NB = 1798.7378 1-4 EEL = 24463.9699 VDWAALS = 52936.0780 EELEC = -485961.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 159453.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318197.0087 EKtot = 78041.5252 EPtot = -396238.5339 BOND = 1355.6052 ANGLE = 3726.3183 DIHED = 5419.0915 1-4 NB = 1827.5106 1-4 EEL = 24468.1183 VDWAALS = 52556.8054 EELEC = -485591.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 159454.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318196.4795 EKtot = 78054.5177 EPtot = -396250.9972 BOND = 1414.5138 ANGLE = 3675.3964 DIHED = 5427.8341 1-4 NB = 1792.6998 1-4 EEL = 24445.0332 VDWAALS = 52740.6064 EELEC = -485747.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 159455.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318196.2383 EKtot = 78203.6709 EPtot = -396399.9092 BOND = 1403.6618 ANGLE = 3694.2616 DIHED = 5399.1103 1-4 NB = 1818.2179 1-4 EEL = 24497.5594 VDWAALS = 52187.9207 EELEC = -485400.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 159456.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.1039 EKtot = 77893.1918 EPtot = -396088.2957 BOND = 1406.2059 ANGLE = 3685.0937 DIHED = 5413.3323 1-4 NB = 1781.1534 1-4 EEL = 24480.7302 VDWAALS = 52431.2757 EELEC = -485286.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 159457.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.0271 EKtot = 78009.3842 EPtot = -396206.4113 BOND = 1399.1764 ANGLE = 3785.6391 DIHED = 5410.3454 1-4 NB = 1789.6947 1-4 EEL = 24433.1027 VDWAALS = 51966.2768 EELEC = -484990.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 159458.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318196.5680 EKtot = 77981.0591 EPtot = -396177.6271 BOND = 1435.9804 ANGLE = 3608.0829 DIHED = 5414.2490 1-4 NB = 1827.9848 1-4 EEL = 24459.9199 VDWAALS = 52495.6696 EELEC = -485419.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 159459.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.5668 EKtot = 78067.3440 EPtot = -396263.9108 BOND = 1427.7600 ANGLE = 3624.0298 DIHED = 5386.4702 1-4 NB = 1775.4097 1-4 EEL = 24438.1640 VDWAALS = 52689.7011 EELEC = -485605.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 159460.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318198.1655 EKtot = 78206.7404 EPtot = -396404.9059 BOND = 1362.7409 ANGLE = 3742.7729 DIHED = 5394.9792 1-4 NB = 1755.1264 1-4 EEL = 24325.4868 VDWAALS = 52458.9354 EELEC = -485444.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 159461.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318198.1399 EKtot = 77953.9479 EPtot = -396152.0878 BOND = 1335.0659 ANGLE = 3784.5360 DIHED = 5400.4946 1-4 NB = 1769.9059 1-4 EEL = 24475.9164 VDWAALS = 51907.2693 EELEC = -484825.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 159462.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318196.3583 EKtot = 78127.7925 EPtot = -396324.1509 BOND = 1425.1623 ANGLE = 3722.8922 DIHED = 5418.3360 1-4 NB = 1791.2170 1-4 EEL = 24465.8353 VDWAALS = 52519.5778 EELEC = -485667.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 159463.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318197.1108 EKtot = 78115.8431 EPtot = -396312.9539 BOND = 1395.3003 ANGLE = 3660.6236 DIHED = 5448.4915 1-4 NB = 1813.6019 1-4 EEL = 24397.4555 VDWAALS = 51831.9475 EELEC = -484860.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7088E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 159464.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318196.3653 EKtot = 78045.7987 EPtot = -396242.1640 BOND = 1387.1430 ANGLE = 3792.7499 DIHED = 5408.0399 1-4 NB = 1793.1050 1-4 EEL = 24456.8776 VDWAALS = 52439.6646 EELEC = -485519.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 159465.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.3690 EKtot = 78255.6505 EPtot = -396452.0195 BOND = 1382.9881 ANGLE = 3671.7061 DIHED = 5388.3711 1-4 NB = 1780.4806 1-4 EEL = 24398.5865 VDWAALS = 52603.6152 EELEC = -485677.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 159466.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.0943 EKtot = 78191.8626 EPtot = -396388.9568 BOND = 1351.8498 ANGLE = 3802.8285 DIHED = 5403.5472 1-4 NB = 1805.3109 1-4 EEL = 24455.2442 VDWAALS = 52169.3498 EELEC = -485377.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 159467.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318196.6006 EKtot = 77739.1954 EPtot = -395935.7960 BOND = 1463.5149 ANGLE = 3749.3237 DIHED = 5428.5897 1-4 NB = 1777.3049 1-4 EEL = 24389.8127 VDWAALS = 52778.1767 EELEC = -485522.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 159468.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318195.8014 EKtot = 77890.8795 EPtot = -396086.6809 BOND = 1445.8185 ANGLE = 3730.7327 DIHED = 5419.2842 1-4 NB = 1819.0432 1-4 EEL = 24459.4811 VDWAALS = 52624.7561 EELEC = -485585.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 159469.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318198.3619 EKtot = 78276.7600 EPtot = -396475.1219 BOND = 1374.2453 ANGLE = 3686.5775 DIHED = 5446.6153 1-4 NB = 1795.5188 1-4 EEL = 24458.5675 VDWAALS = 52489.4889 EELEC = -485726.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 159470.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318197.3967 EKtot = 78148.2162 EPtot = -396345.6129 BOND = 1369.3221 ANGLE = 3725.2423 DIHED = 5401.1877 1-4 NB = 1795.3073 1-4 EEL = 24485.4483 VDWAALS = 52465.9174 EELEC = -485588.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 159471.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318195.8588 EKtot = 78294.9926 EPtot = -396490.8514 BOND = 1411.2084 ANGLE = 3701.2317 DIHED = 5423.4367 1-4 NB = 1806.1343 1-4 EEL = 24444.0915 VDWAALS = 53004.8933 EELEC = -486281.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 159472.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318196.8021 EKtot = 77852.0519 EPtot = -396048.8540 BOND = 1405.9723 ANGLE = 3690.2708 DIHED = 5414.0900 1-4 NB = 1830.0560 1-4 EEL = 24451.6092 VDWAALS = 52598.3004 EELEC = -485439.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 159473.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318196.5879 EKtot = 78168.2144 EPtot = -396364.8023 BOND = 1381.2005 ANGLE = 3670.3926 DIHED = 5375.7352 1-4 NB = 1815.8623 1-4 EEL = 24523.2928 VDWAALS = 52302.6867 EELEC = -485433.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 159474.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318196.3371 EKtot = 77864.4496 EPtot = -396060.7867 BOND = 1348.3626 ANGLE = 3771.8645 DIHED = 5388.4890 1-4 NB = 1811.7517 1-4 EEL = 24471.9058 VDWAALS = 52063.2977 EELEC = -484916.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 159475.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318197.1243 EKtot = 77878.5637 EPtot = -396075.6880 BOND = 1415.0792 ANGLE = 3697.9293 DIHED = 5389.5666 1-4 NB = 1800.2743 1-4 EEL = 24431.2818 VDWAALS = 52770.6418 EELEC = -485580.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 159476.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318196.4391 EKtot = 78116.7820 EPtot = -396313.2211 BOND = 1392.0542 ANGLE = 3726.6017 DIHED = 5400.8632 1-4 NB = 1786.1859 1-4 EEL = 24453.9709 VDWAALS = 53042.8788 EELEC = -486115.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 159477.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318198.0904 EKtot = 78196.3602 EPtot = -396394.4506 BOND = 1327.2744 ANGLE = 3762.5441 DIHED = 5419.2687 1-4 NB = 1832.1817 1-4 EEL = 24400.8196 VDWAALS = 52162.4949 EELEC = -485299.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 159478.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318196.7750 EKtot = 78060.5006 EPtot = -396257.2757 BOND = 1418.6896 ANGLE = 3718.8722 DIHED = 5367.8552 1-4 NB = 1786.1553 1-4 EEL = 24424.9437 VDWAALS = 52061.6946 EELEC = -485035.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 159479.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318198.4490 EKtot = 78248.4505 EPtot = -396446.8995 BOND = 1348.1691 ANGLE = 3690.4129 DIHED = 5401.7510 1-4 NB = 1810.5980 1-4 EEL = 24422.2753 VDWAALS = 52459.6424 EELEC = -485579.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 159480.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.9388 EKtot = 78039.3009 EPtot = -396236.2397 BOND = 1395.4794 ANGLE = 3622.7568 DIHED = 5437.5327 1-4 NB = 1793.8061 1-4 EEL = 24413.8503 VDWAALS = 52153.5059 EELEC = -485053.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 159481.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318198.6762 EKtot = 78317.4315 EPtot = -396516.1077 BOND = 1324.1866 ANGLE = 3648.9178 DIHED = 5407.2265 1-4 NB = 1820.1957 1-4 EEL = 24436.8090 VDWAALS = 52749.7924 EELEC = -485903.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 159482.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318197.5116 EKtot = 78139.4268 EPtot = -396336.9384 BOND = 1371.8788 ANGLE = 3646.6487 DIHED = 5395.0931 1-4 NB = 1782.3557 1-4 EEL = 24455.3732 VDWAALS = 52355.5534 EELEC = -485343.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 159483.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.7539 EKtot = 78031.6708 EPtot = -396228.4247 BOND = 1389.8346 ANGLE = 3673.5864 DIHED = 5405.0965 1-4 NB = 1804.2988 1-4 EEL = 24404.0103 VDWAALS = 52082.8929 EELEC = -484988.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9157E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 159484.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318197.7825 EKtot = 78069.5226 EPtot = -396267.3052 BOND = 1388.8432 ANGLE = 3679.1257 DIHED = 5411.9897 1-4 NB = 1768.8443 1-4 EEL = 24443.4491 VDWAALS = 52453.2801 EELEC = -485412.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 159485.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318198.0129 EKtot = 77947.5904 EPtot = -396145.6033 BOND = 1415.7586 ANGLE = 3722.2590 DIHED = 5398.2778 1-4 NB = 1786.5340 1-4 EEL = 24364.9892 VDWAALS = 52617.7464 EELEC = -485451.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 159486.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.5886 EKtot = 78142.3963 EPtot = -396338.9849 BOND = 1373.8657 ANGLE = 3622.6480 DIHED = 5377.3571 1-4 NB = 1812.5316 1-4 EEL = 24457.8794 VDWAALS = 52282.2796 EELEC = -485265.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 159487.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318196.3542 EKtot = 78389.7665 EPtot = -396586.1207 BOND = 1380.2562 ANGLE = 3655.1143 DIHED = 5382.8185 1-4 NB = 1765.2898 1-4 EEL = 24436.4046 VDWAALS = 52494.1155 EELEC = -485700.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 159488.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318198.7822 EKtot = 78391.7579 EPtot = -396590.5401 BOND = 1420.0142 ANGLE = 3655.6452 DIHED = 5400.7468 1-4 NB = 1826.9608 1-4 EEL = 24417.9325 VDWAALS = 52901.0265 EELEC = -486212.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 159489.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318197.3451 EKtot = 78014.1639 EPtot = -396211.5090 BOND = 1380.8075 ANGLE = 3658.0480 DIHED = 5411.4618 1-4 NB = 1784.4895 1-4 EEL = 24455.1854 VDWAALS = 51729.9217 EELEC = -484631.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 159490.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318198.2390 EKtot = 78266.4055 EPtot = -396464.6445 BOND = 1321.6056 ANGLE = 3671.3231 DIHED = 5375.9263 1-4 NB = 1799.1015 1-4 EEL = 24424.9448 VDWAALS = 52617.3971 EELEC = -485674.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 159491.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318197.6047 EKtot = 78213.0524 EPtot = -396410.6571 BOND = 1418.6608 ANGLE = 3654.6136 DIHED = 5409.4486 1-4 NB = 1789.4813 1-4 EEL = 24401.8613 VDWAALS = 52576.4522 EELEC = -485661.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 159492.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318197.8732 EKtot = 78271.4895 EPtot = -396469.3627 BOND = 1344.9593 ANGLE = 3740.7512 DIHED = 5436.9443 1-4 NB = 1770.1363 1-4 EEL = 24409.7878 VDWAALS = 52380.7012 EELEC = -485552.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 159493.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318195.8171 EKtot = 78101.5138 EPtot = -396297.3309 BOND = 1387.9647 ANGLE = 3669.3376 DIHED = 5432.4397 1-4 NB = 1791.2830 1-4 EEL = 24390.4156 VDWAALS = 52627.8154 EELEC = -485596.5870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 159494.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318196.3709 EKtot = 78159.5473 EPtot = -396355.9182 BOND = 1415.5902 ANGLE = 3673.6342 DIHED = 5407.7388 1-4 NB = 1782.5348 1-4 EEL = 24458.8801 VDWAALS = 52562.4889 EELEC = -485656.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 159495.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.2554 EKtot = 77970.1281 EPtot = -396167.3836 BOND = 1348.6735 ANGLE = 3720.6330 DIHED = 5433.7556 1-4 NB = 1792.0751 1-4 EEL = 24440.3883 VDWAALS = 51845.4344 EELEC = -484748.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6524E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 159496.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318195.8704 EKtot = 77933.3250 EPtot = -396129.1954 BOND = 1415.8079 ANGLE = 3722.0766 DIHED = 5463.1720 1-4 NB = 1802.2893 1-4 EEL = 24394.7831 VDWAALS = 52057.6940 EELEC = -484985.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 159497.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.9560 EKtot = 78069.7436 EPtot = -396265.6996 BOND = 1394.7041 ANGLE = 3700.9986 DIHED = 5400.1502 1-4 NB = 1809.4576 1-4 EEL = 24450.1353 VDWAALS = 52687.9931 EELEC = -485709.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 159498.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318197.2051 EKtot = 78127.1890 EPtot = -396324.3940 BOND = 1410.5800 ANGLE = 3777.8413 DIHED = 5398.0352 1-4 NB = 1765.0877 1-4 EEL = 24381.0375 VDWAALS = 52484.0927 EELEC = -485541.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 159499.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318197.3128 EKtot = 78108.5957 EPtot = -396305.9086 BOND = 1368.0333 ANGLE = 3764.5127 DIHED = 5423.7603 1-4 NB = 1782.5505 1-4 EEL = 24382.7957 VDWAALS = 52481.6870 EELEC = -485509.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 159500.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318197.1865 EKtot = 78042.6030 EPtot = -396239.7895 BOND = 1392.5539 ANGLE = 3728.9146 DIHED = 5418.5485 1-4 NB = 1799.1446 1-4 EEL = 24391.6560 VDWAALS = 52640.7359 EELEC = -485611.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 159501.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318198.0778 EKtot = 77906.6404 EPtot = -396104.7182 BOND = 1460.2130 ANGLE = 3694.8993 DIHED = 5365.6258 1-4 NB = 1778.8917 1-4 EEL = 24415.7699 VDWAALS = 52323.3883 EELEC = -485143.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 159502.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318197.4593 EKtot = 77965.6952 EPtot = -396163.1545 BOND = 1385.9119 ANGLE = 3699.8340 DIHED = 5404.4924 1-4 NB = 1770.9211 1-4 EEL = 24372.7692 VDWAALS = 52311.5829 EELEC = -485108.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 159503.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.5662 EKtot = 78156.7444 EPtot = -396354.3106 BOND = 1373.2757 ANGLE = 3719.0372 DIHED = 5366.0583 1-4 NB = 1818.6850 1-4 EEL = 24382.5887 VDWAALS = 52446.4453 EELEC = -485460.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 159504.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318197.6664 EKtot = 78211.7906 EPtot = -396409.4570 BOND = 1358.4007 ANGLE = 3693.3498 DIHED = 5336.3053 1-4 NB = 1796.7167 1-4 EEL = 24528.4902 VDWAALS = 53029.0520 EELEC = -486151.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 159505.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318197.1898 EKtot = 78177.7862 EPtot = -396374.9760 BOND = 1399.2365 ANGLE = 3662.8527 DIHED = 5381.9990 1-4 NB = 1779.6375 1-4 EEL = 24411.3710 VDWAALS = 52551.7762 EELEC = -485561.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 159506.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318196.5803 EKtot = 78170.3243 EPtot = -396366.9045 BOND = 1427.3138 ANGLE = 3811.3567 DIHED = 5394.9799 1-4 NB = 1787.8622 1-4 EEL = 24403.2633 VDWAALS = 52226.8922 EELEC = -485418.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 159507.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318198.0064 EKtot = 77845.2144 EPtot = -396043.2209 BOND = 1412.6777 ANGLE = 3717.2579 DIHED = 5395.5310 1-4 NB = 1784.7806 1-4 EEL = 24439.8198 VDWAALS = 51958.0088 EELEC = -484751.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 159508.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318196.6552 EKtot = 78107.9522 EPtot = -396304.6074 BOND = 1430.9863 ANGLE = 3711.2058 DIHED = 5356.0683 1-4 NB = 1784.2844 1-4 EEL = 24482.9598 VDWAALS = 52590.0303 EELEC = -485660.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 159509.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318196.1565 EKtot = 77917.5393 EPtot = -396113.6959 BOND = 1401.5504 ANGLE = 3780.7628 DIHED = 5415.6041 1-4 NB = 1775.9072 1-4 EEL = 24493.3807 VDWAALS = 52688.4540 EELEC = -485669.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 159510.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318197.8664 EKtot = 78266.2182 EPtot = -396464.0846 BOND = 1381.7660 ANGLE = 3742.0226 DIHED = 5374.9473 1-4 NB = 1779.0490 1-4 EEL = 24468.1087 VDWAALS = 52425.5239 EELEC = -485635.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 159511.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318196.5902 EKtot = 78218.5240 EPtot = -396415.1142 BOND = 1388.3154 ANGLE = 3753.6249 DIHED = 5361.1115 1-4 NB = 1782.1839 1-4 EEL = 24414.0561 VDWAALS = 52930.0762 EELEC = -486044.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 159512.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318196.3404 EKtot = 78500.6303 EPtot = -396696.9707 BOND = 1377.0571 ANGLE = 3693.1352 DIHED = 5393.6324 1-4 NB = 1786.0558 1-4 EEL = 24424.1509 VDWAALS = 52331.1076 EELEC = -485702.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 159513.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318197.6468 EKtot = 77959.4458 EPtot = -396157.0925 BOND = 1428.8772 ANGLE = 3749.3339 DIHED = 5388.8481 1-4 NB = 1762.3172 1-4 EEL = 24421.3541 VDWAALS = 52946.5999 EELEC = -485854.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 159514.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318195.9358 EKtot = 78259.6816 EPtot = -396455.6175 BOND = 1404.2072 ANGLE = 3664.9604 DIHED = 5441.0690 1-4 NB = 1786.3901 1-4 EEL = 24431.1846 VDWAALS = 52825.1493 EELEC = -486008.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 159515.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.2587 EKtot = 77969.2908 EPtot = -396166.5495 BOND = 1380.3573 ANGLE = 3689.9172 DIHED = 5433.3495 1-4 NB = 1749.4329 1-4 EEL = 24412.6569 VDWAALS = 51603.6074 EELEC = -484435.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 159516.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318197.2913 EKtot = 78353.8160 EPtot = -396551.1074 BOND = 1412.2830 ANGLE = 3746.5776 DIHED = 5386.5214 1-4 NB = 1787.4237 1-4 EEL = 24323.3021 VDWAALS = 52724.2057 EELEC = -485931.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 159517.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318195.3565 EKtot = 77743.8053 EPtot = -395939.1618 BOND = 1375.3860 ANGLE = 3784.4524 DIHED = 5387.0892 1-4 NB = 1798.0341 1-4 EEL = 24417.5101 VDWAALS = 52613.0351 EELEC = -485314.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 159518.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318197.6296 EKtot = 78184.6983 EPtot = -396382.3279 BOND = 1369.4600 ANGLE = 3728.2590 DIHED = 5340.0264 1-4 NB = 1804.3071 1-4 EEL = 24458.2421 VDWAALS = 51912.2947 EELEC = -484994.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 159519.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318198.5670 EKtot = 78285.9257 EPtot = -396484.4928 BOND = 1359.1698 ANGLE = 3694.7284 DIHED = 5389.5302 1-4 NB = 1792.7922 1-4 EEL = 24389.1954 VDWAALS = 52525.0362 EELEC = -485634.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 159520.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.7828 EKtot = 78084.5689 EPtot = -396280.3517 BOND = 1412.1427 ANGLE = 3800.3078 DIHED = 5370.3547 1-4 NB = 1775.5522 1-4 EEL = 24389.4004 VDWAALS = 52170.1257 EELEC = -485198.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 159521.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318195.5084 EKtot = 77905.7013 EPtot = -396101.2096 BOND = 1402.2866 ANGLE = 3708.9199 DIHED = 5428.0294 1-4 NB = 1781.6494 1-4 EEL = 24459.1527 VDWAALS = 52482.2314 EELEC = -485363.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 159522.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318196.6672 EKtot = 77818.0769 EPtot = -396014.7441 BOND = 1377.1641 ANGLE = 3770.1421 DIHED = 5437.7283 1-4 NB = 1798.5481 1-4 EEL = 24430.2662 VDWAALS = 52243.4059 EELEC = -485071.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 159523.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318195.4562 EKtot = 78205.4053 EPtot = -396400.8615 BOND = 1396.3058 ANGLE = 3818.1442 DIHED = 5442.0397 1-4 NB = 1799.2366 1-4 EEL = 24361.7077 VDWAALS = 52411.8715 EELEC = -485630.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 159524.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318195.8068 EKtot = 78028.6274 EPtot = -396224.4342 BOND = 1365.0057 ANGLE = 3727.6182 DIHED = 5380.5656 1-4 NB = 1818.0167 1-4 EEL = 24406.1986 VDWAALS = 52114.8611 EELEC = -485036.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 159525.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318196.8090 EKtot = 78270.4245 EPtot = -396467.2336 BOND = 1389.0997 ANGLE = 3679.7680 DIHED = 5374.0856 1-4 NB = 1791.8797 1-4 EEL = 24373.1361 VDWAALS = 52446.8071 EELEC = -485522.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 159526.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318196.0445 EKtot = 77985.9016 EPtot = -396181.9461 BOND = 1356.1241 ANGLE = 3759.9910 DIHED = 5406.1579 1-4 NB = 1809.1142 1-4 EEL = 24430.7896 VDWAALS = 52424.7332 EELEC = -485368.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 159527.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.2098 EKtot = 78008.7530 EPtot = -396205.9628 BOND = 1406.7488 ANGLE = 3742.6576 DIHED = 5375.7791 1-4 NB = 1775.1382 1-4 EEL = 24397.2873 VDWAALS = 52888.0539 EELEC = -485791.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 159528.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318195.2558 EKtot = 78054.5374 EPtot = -396249.7932 BOND = 1362.4402 ANGLE = 3767.5613 DIHED = 5397.4308 1-4 NB = 1785.7675 1-4 EEL = 24410.1748 VDWAALS = 52704.7305 EELEC = -485677.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 159529.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318196.8368 EKtot = 78278.7344 EPtot = -396475.5712 BOND = 1371.1108 ANGLE = 3742.7673 DIHED = 5405.9937 1-4 NB = 1770.3166 1-4 EEL = 24372.3435 VDWAALS = 52205.5729 EELEC = -485343.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 159530.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318195.7964 EKtot = 77916.9564 EPtot = -396112.7528 BOND = 1354.4175 ANGLE = 3749.6607 DIHED = 5390.1211 1-4 NB = 1817.0138 1-4 EEL = 24497.0664 VDWAALS = 52519.1695 EELEC = -485440.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 159531.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.3483 EKtot = 78234.7438 EPtot = -396432.0921 BOND = 1392.0803 ANGLE = 3681.1220 DIHED = 5394.6743 1-4 NB = 1773.2592 1-4 EEL = 24431.8152 VDWAALS = 52468.1603 EELEC = -485573.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 159532.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318197.4058 EKtot = 78260.4322 EPtot = -396457.8380 BOND = 1391.2289 ANGLE = 3673.1576 DIHED = 5392.1457 1-4 NB = 1768.6045 1-4 EEL = 24383.8421 VDWAALS = 52511.5733 EELEC = -485578.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 159533.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.6669 EKtot = 78219.9237 EPtot = -396417.5906 BOND = 1363.1804 ANGLE = 3650.6298 DIHED = 5405.8250 1-4 NB = 1776.2572 1-4 EEL = 24369.0898 VDWAALS = 51788.6851 EELEC = -484771.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 159534.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318195.6547 EKtot = 77827.8626 EPtot = -396023.5174 BOND = 1376.5255 ANGLE = 3701.7451 DIHED = 5375.4269 1-4 NB = 1827.6570 1-4 EEL = 24475.2940 VDWAALS = 52090.9144 EELEC = -484871.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 159535.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318197.8258 EKtot = 77993.8935 EPtot = -396191.7193 BOND = 1369.5819 ANGLE = 3709.7118 DIHED = 5400.5894 1-4 NB = 1793.2733 1-4 EEL = 24432.5988 VDWAALS = 52704.1704 EELEC = -485601.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 159536.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318197.2176 EKtot = 78198.6619 EPtot = -396395.8794 BOND = 1387.2867 ANGLE = 3664.8179 DIHED = 5382.1477 1-4 NB = 1806.0623 1-4 EEL = 24418.7314 VDWAALS = 52309.2386 EELEC = -485364.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 159537.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318196.5759 EKtot = 77885.1785 EPtot = -396081.7544 BOND = 1416.9576 ANGLE = 3638.8968 DIHED = 5392.2202 1-4 NB = 1774.7043 1-4 EEL = 24428.3008 VDWAALS = 52323.0573 EELEC = -485055.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 159538.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318196.5077 EKtot = 78093.0618 EPtot = -396289.5696 BOND = 1399.1579 ANGLE = 3694.4987 DIHED = 5369.5605 1-4 NB = 1766.6144 1-4 EEL = 24418.7542 VDWAALS = 52853.1085 EELEC = -485791.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 159539.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318198.1189 EKtot = 78095.8687 EPtot = -396293.9876 BOND = 1405.7275 ANGLE = 3655.6939 DIHED = 5446.4573 1-4 NB = 1836.1577 1-4 EEL = 24456.1775 VDWAALS = 52248.7169 EELEC = -485342.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 159540.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318196.3599 EKtot = 77961.4437 EPtot = -396157.8036 BOND = 1397.8394 ANGLE = 3761.0889 DIHED = 5396.3728 1-4 NB = 1791.8154 1-4 EEL = 24386.2282 VDWAALS = 52543.6819 EELEC = -485434.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 159541.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318197.2834 EKtot = 77978.6199 EPtot = -396175.9033 BOND = 1432.1733 ANGLE = 3749.5370 DIHED = 5441.2963 1-4 NB = 1782.7882 1-4 EEL = 24336.5557 VDWAALS = 52717.0946 EELEC = -485635.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 159542.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318198.8400 EKtot = 78076.1075 EPtot = -396274.9475 BOND = 1364.5973 ANGLE = 3717.6226 DIHED = 5406.0797 1-4 NB = 1776.6302 1-4 EEL = 24438.0735 VDWAALS = 52519.3630 EELEC = -485497.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 159543.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.4978 EKtot = 78009.6446 EPtot = -396207.1424 BOND = 1376.3773 ANGLE = 3709.2471 DIHED = 5381.3964 1-4 NB = 1794.9601 1-4 EEL = 24417.9839 VDWAALS = 52335.7506 EELEC = -485222.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 159544.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318194.9658 EKtot = 77743.6180 EPtot = -395938.5838 BOND = 1420.8794 ANGLE = 3732.3334 DIHED = 5422.5694 1-4 NB = 1788.0340 1-4 EEL = 24364.4264 VDWAALS = 52456.8394 EELEC = -485123.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 159545.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318196.6304 EKtot = 78046.0716 EPtot = -396242.7020 BOND = 1342.2160 ANGLE = 3758.5413 DIHED = 5368.2722 1-4 NB = 1788.5877 1-4 EEL = 24456.1343 VDWAALS = 52295.7465 EELEC = -485252.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 159546.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318198.7433 EKtot = 78366.1947 EPtot = -396564.9380 BOND = 1429.7843 ANGLE = 3779.3448 DIHED = 5423.1649 1-4 NB = 1769.2263 1-4 EEL = 24311.3855 VDWAALS = 52818.6126 EELEC = -486096.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 159547.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318197.6414 EKtot = 77861.1331 EPtot = -396058.7744 BOND = 1401.0954 ANGLE = 3762.7659 DIHED = 5373.1749 1-4 NB = 1784.5352 1-4 EEL = 24392.0527 VDWAALS = 52445.0739 EELEC = -485217.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 159548.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318197.6331 EKtot = 78132.5679 EPtot = -396330.2011 BOND = 1389.7889 ANGLE = 3767.3408 DIHED = 5377.4907 1-4 NB = 1801.1838 1-4 EEL = 24479.3619 VDWAALS = 52493.8814 EELEC = -485639.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 159549.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.1775 EKtot = 78235.4648 EPtot = -396432.6423 BOND = 1412.6475 ANGLE = 3748.6185 DIHED = 5398.8008 1-4 NB = 1822.7384 1-4 EEL = 24395.2314 VDWAALS = 52173.4521 EELEC = -485384.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 159550.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.1787 EKtot = 78219.5802 EPtot = -396416.7590 BOND = 1346.9656 ANGLE = 3742.7988 DIHED = 5438.0420 1-4 NB = 1792.8785 1-4 EEL = 24394.8220 VDWAALS = 52946.0389 EELEC = -486078.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4234E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 159551.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318196.9393 EKtot = 78087.6472 EPtot = -396284.5865 BOND = 1396.7487 ANGLE = 3774.3567 DIHED = 5402.1912 1-4 NB = 1793.0292 1-4 EEL = 24436.8105 VDWAALS = 52852.3284 EELEC = -485940.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 159552.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318198.9783 EKtot = 78139.5691 EPtot = -396338.5474 BOND = 1375.8062 ANGLE = 3746.3300 DIHED = 5407.5539 1-4 NB = 1793.9899 1-4 EEL = 24385.7574 VDWAALS = 52354.6819 EELEC = -485402.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 159553.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318196.9256 EKtot = 78193.7650 EPtot = -396390.6906 BOND = 1463.6838 ANGLE = 3736.8707 DIHED = 5372.5458 1-4 NB = 1790.4967 1-4 EEL = 24384.1282 VDWAALS = 53265.2197 EELEC = -486403.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 159554.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318195.9819 EKtot = 77910.5178 EPtot = -396106.4998 BOND = 1365.3201 ANGLE = 3762.8613 DIHED = 5382.2278 1-4 NB = 1803.1300 1-4 EEL = 24377.9883 VDWAALS = 52071.7876 EELEC = -484869.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 159555.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.8874 EKtot = 78137.9550 EPtot = -396333.8424 BOND = 1441.4268 ANGLE = 3714.5471 DIHED = 5388.1762 1-4 NB = 1799.8583 1-4 EEL = 24446.9642 VDWAALS = 52233.1800 EELEC = -485357.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 159556.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.6932 EKtot = 77999.3518 EPtot = -396196.0451 BOND = 1437.5286 ANGLE = 3726.6103 DIHED = 5393.7597 1-4 NB = 1767.9338 1-4 EEL = 24430.9385 VDWAALS = 52113.7175 EELEC = -485066.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 159557.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318196.1474 EKtot = 77881.0354 EPtot = -396077.1828 BOND = 1444.0883 ANGLE = 3686.1919 DIHED = 5372.6490 1-4 NB = 1776.8317 1-4 EEL = 24387.2294 VDWAALS = 52256.7898 EELEC = -485000.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 159558.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.3541 EKtot = 78043.0389 EPtot = -396239.3929 BOND = 1421.1721 ANGLE = 3702.5183 DIHED = 5399.6798 1-4 NB = 1762.6078 1-4 EEL = 24308.0456 VDWAALS = 52523.1341 EELEC = -485356.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 159559.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318197.6249 EKtot = 77828.6213 EPtot = -396026.2462 BOND = 1418.5856 ANGLE = 3699.0028 DIHED = 5367.0411 1-4 NB = 1778.1212 1-4 EEL = 24346.5597 VDWAALS = 52315.0616 EELEC = -484950.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 159560.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318197.0349 EKtot = 78104.3902 EPtot = -396301.4250 BOND = 1387.1266 ANGLE = 3737.7346 DIHED = 5362.8899 1-4 NB = 1776.3444 1-4 EEL = 24362.1410 VDWAALS = 52124.5364 EELEC = -485052.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 159561.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318197.1506 EKtot = 78258.4557 EPtot = -396455.6063 BOND = 1402.6017 ANGLE = 3721.5841 DIHED = 5396.1368 1-4 NB = 1771.1097 1-4 EEL = 24401.6636 VDWAALS = 52657.3351 EELEC = -485806.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 159562.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318196.4120 EKtot = 77840.4556 EPtot = -396036.8676 BOND = 1372.4657 ANGLE = 3738.8642 DIHED = 5400.8327 1-4 NB = 1775.2053 1-4 EEL = 24350.0198 VDWAALS = 52594.6517 EELEC = -485268.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 159563.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318197.1346 EKtot = 78102.4913 EPtot = -396299.6259 BOND = 1383.1027 ANGLE = 3658.8775 DIHED = 5403.5888 1-4 NB = 1803.0234 1-4 EEL = 24405.8470 VDWAALS = 52363.0084 EELEC = -485317.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 159564.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318195.3877 EKtot = 78237.9368 EPtot = -396433.3245 BOND = 1390.1969 ANGLE = 3667.5372 DIHED = 5391.3098 1-4 NB = 1788.0076 1-4 EEL = 24375.2673 VDWAALS = 52368.1136 EELEC = -485413.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 159565.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.0208 EKtot = 77998.6651 EPtot = -396194.6859 BOND = 1407.0665 ANGLE = 3681.7495 DIHED = 5374.9265 1-4 NB = 1772.6138 1-4 EEL = 24345.8525 VDWAALS = 52889.1497 EELEC = -485666.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 159566.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.0756 EKtot = 78199.5277 EPtot = -396395.6033 BOND = 1387.7324 ANGLE = 3642.6490 DIHED = 5396.9792 1-4 NB = 1792.3766 1-4 EEL = 24364.3574 VDWAALS = 52727.1495 EELEC = -485706.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 159567.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318196.9685 EKtot = 78448.8142 EPtot = -396645.7828 BOND = 1370.3535 ANGLE = 3693.1371 DIHED = 5423.1913 1-4 NB = 1781.5358 1-4 EEL = 24450.7349 VDWAALS = 52855.4704 EELEC = -486220.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 159568.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318196.9390 EKtot = 77864.1543 EPtot = -396061.0932 BOND = 1383.2547 ANGLE = 3708.3625 DIHED = 5421.1118 1-4 NB = 1800.7208 1-4 EEL = 24373.2192 VDWAALS = 51975.5401 EELEC = -484723.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 159569.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318193.8117 EKtot = 77849.5755 EPtot = -396043.3871 BOND = 1414.2603 ANGLE = 3691.4575 DIHED = 5434.1858 1-4 NB = 1791.6412 1-4 EEL = 24388.6555 VDWAALS = 52279.9049 EELEC = -485043.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 159570.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318194.0220 EKtot = 78026.8239 EPtot = -396220.8459 BOND = 1391.8399 ANGLE = 3752.0817 DIHED = 5439.9157 1-4 NB = 1778.8545 1-4 EEL = 24412.1951 VDWAALS = 52697.3033 EELEC = -485693.0360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 159571.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318194.5111 EKtot = 78071.3151 EPtot = -396265.8261 BOND = 1396.6246 ANGLE = 3626.7806 DIHED = 5389.2593 1-4 NB = 1811.3580 1-4 EEL = 24440.0043 VDWAALS = 52957.0282 EELEC = -485886.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 159572.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318195.4338 EKtot = 78160.0997 EPtot = -396355.5335 BOND = 1392.5209 ANGLE = 3630.7367 DIHED = 5392.3296 1-4 NB = 1764.2343 1-4 EEL = 24332.5486 VDWAALS = 52965.3588 EELEC = -485833.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 159573.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318195.6184 EKtot = 78015.8426 EPtot = -396211.4610 BOND = 1389.9846 ANGLE = 3607.9491 DIHED = 5426.2849 1-4 NB = 1821.9026 1-4 EEL = 24472.7461 VDWAALS = 52803.7369 EELEC = -485734.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 159574.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318195.6234 EKtot = 77927.1717 EPtot = -396122.7950 BOND = 1410.1425 ANGLE = 3651.1339 DIHED = 5446.6109 1-4 NB = 1807.8000 1-4 EEL = 24416.8925 VDWAALS = 52244.2675 EELEC = -485099.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 159575.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.8768 EKtot = 78133.0227 EPtot = -396329.8995 BOND = 1359.0611 ANGLE = 3695.4052 DIHED = 5415.6185 1-4 NB = 1819.6477 1-4 EEL = 24453.2947 VDWAALS = 51936.1120 EELEC = -485009.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 159576.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318194.8678 EKtot = 77793.9523 EPtot = -395988.8200 BOND = 1387.2850 ANGLE = 3724.8319 DIHED = 5430.4191 1-4 NB = 1763.3405 1-4 EEL = 24348.2400 VDWAALS = 52313.9579 EELEC = -484956.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 159577.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318195.6154 EKtot = 78039.6629 EPtot = -396235.2783 BOND = 1438.8283 ANGLE = 3701.9352 DIHED = 5402.9188 1-4 NB = 1793.9577 1-4 EEL = 24459.9036 VDWAALS = 52109.1384 EELEC = -485141.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 159578.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -318196.2412 EKtot = 77633.1394 EPtot = -395829.3805 BOND = 1407.9476 ANGLE = 3759.6061 DIHED = 5436.6266 1-4 NB = 1752.3788 1-4 EEL = 24363.2011 VDWAALS = 51888.8235 EELEC = -484437.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 159579.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318195.8442 EKtot = 77718.2999 EPtot = -395914.1440 BOND = 1409.3675 ANGLE = 3689.6743 DIHED = 5426.1210 1-4 NB = 1803.1508 1-4 EEL = 24381.1328 VDWAALS = 52614.2333 EELEC = -485237.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 159580.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318196.3304 EKtot = 77889.8347 EPtot = -396086.1651 BOND = 1410.6345 ANGLE = 3717.2810 DIHED = 5413.2443 1-4 NB = 1764.9837 1-4 EEL = 24381.1633 VDWAALS = 52435.2482 EELEC = -485208.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 159581.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318196.3331 EKtot = 78076.0596 EPtot = -396272.3927 BOND = 1377.9844 ANGLE = 3738.5331 DIHED = 5391.3673 1-4 NB = 1810.2337 1-4 EEL = 24400.6841 VDWAALS = 52393.5911 EELEC = -485384.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 159582.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -318198.6284 EKtot = 78649.5014 EPtot = -396848.1298 BOND = 1356.7445 ANGLE = 3723.3245 DIHED = 5440.6989 1-4 NB = 1761.7778 1-4 EEL = 24379.5340 VDWAALS = 52558.3591 EELEC = -486068.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 159583.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318196.2373 EKtot = 78294.3203 EPtot = -396490.5576 BOND = 1386.0338 ANGLE = 3653.5663 DIHED = 5414.0280 1-4 NB = 1789.5131 1-4 EEL = 24417.5284 VDWAALS = 52456.1378 EELEC = -485607.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 159584.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.4846 EKtot = 78068.4254 EPtot = -396264.9100 BOND = 1443.9279 ANGLE = 3725.2967 DIHED = 5426.3718 1-4 NB = 1779.6754 1-4 EEL = 24361.8013 VDWAALS = 52909.3221 EELEC = -485911.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 159585.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318197.5315 EKtot = 78103.8392 EPtot = -396301.3707 BOND = 1390.2765 ANGLE = 3714.7453 DIHED = 5409.4300 1-4 NB = 1798.4419 1-4 EEL = 24326.1988 VDWAALS = 51974.6952 EELEC = -484915.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 159586.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318197.1780 EKtot = 77923.0451 EPtot = -396120.2231 BOND = 1397.6795 ANGLE = 3703.6670 DIHED = 5398.9791 1-4 NB = 1796.7815 1-4 EEL = 24374.9871 VDWAALS = 52297.9377 EELEC = -485090.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 159587.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318196.8689 EKtot = 77825.4188 EPtot = -396022.2877 BOND = 1340.5401 ANGLE = 3758.3994 DIHED = 5424.8142 1-4 NB = 1793.1228 1-4 EEL = 24398.9676 VDWAALS = 52181.7814 EELEC = -484919.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 159588.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318197.8218 EKtot = 77785.8392 EPtot = -395983.6610 BOND = 1400.3924 ANGLE = 3776.0845 DIHED = 5404.9678 1-4 NB = 1778.3407 1-4 EEL = 24338.5555 VDWAALS = 53023.9163 EELEC = -485705.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 159589.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318196.3359 EKtot = 77899.2537 EPtot = -396095.5896 BOND = 1392.4819 ANGLE = 3715.6121 DIHED = 5400.7266 1-4 NB = 1778.3616 1-4 EEL = 24420.8976 VDWAALS = 51988.9694 EELEC = -484792.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 159590.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318196.1888 EKtot = 77868.2657 EPtot = -396064.4545 BOND = 1383.9476 ANGLE = 3709.0892 DIHED = 5368.2514 1-4 NB = 1820.9445 1-4 EEL = 24393.5512 VDWAALS = 52422.7975 EELEC = -485163.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 159591.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.7565 EKtot = 78058.6982 EPtot = -396255.4548 BOND = 1398.7335 ANGLE = 3720.0525 DIHED = 5404.0331 1-4 NB = 1758.5179 1-4 EEL = 24443.2549 VDWAALS = 52956.5632 EELEC = -485936.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 159592.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318199.5046 EKtot = 78414.7775 EPtot = -396614.2822 BOND = 1387.4653 ANGLE = 3708.7516 DIHED = 5417.0982 1-4 NB = 1800.7439 1-4 EEL = 24423.5967 VDWAALS = 51546.7102 EELEC = -484898.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 159593.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318197.3736 EKtot = 77997.3049 EPtot = -396194.6785 BOND = 1367.3438 ANGLE = 3720.0475 DIHED = 5423.0038 1-4 NB = 1792.4094 1-4 EEL = 24381.6538 VDWAALS = 52585.8589 EELEC = -485464.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 159594.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318197.4248 EKtot = 78333.8042 EPtot = -396531.2291 BOND = 1362.0428 ANGLE = 3667.0094 DIHED = 5382.2352 1-4 NB = 1811.0207 1-4 EEL = 24423.6254 VDWAALS = 52824.1292 EELEC = -486001.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 159595.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318197.8714 EKtot = 78383.6585 EPtot = -396581.5299 BOND = 1337.1723 ANGLE = 3715.9501 DIHED = 5370.6575 1-4 NB = 1769.7162 1-4 EEL = 24391.9977 VDWAALS = 52598.1398 EELEC = -485765.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 159596.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318196.8623 EKtot = 77928.9651 EPtot = -396125.8275 BOND = 1422.3149 ANGLE = 3698.7940 DIHED = 5447.4310 1-4 NB = 1786.0563 1-4 EEL = 24378.0172 VDWAALS = 52759.8002 EELEC = -485618.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 159597.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318197.8761 EKtot = 78232.2891 EPtot = -396430.1652 BOND = 1392.4130 ANGLE = 3697.5064 DIHED = 5441.8357 1-4 NB = 1748.9651 1-4 EEL = 24360.5177 VDWAALS = 52698.4056 EELEC = -485769.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6968E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 159598.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318195.8525 EKtot = 78070.6173 EPtot = -396266.4698 BOND = 1415.3537 ANGLE = 3612.3822 DIHED = 5397.9812 1-4 NB = 1783.6643 1-4 EEL = 24400.4964 VDWAALS = 52177.7326 EELEC = -485054.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 159599.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318195.6581 EKtot = 78351.9848 EPtot = -396547.6430 BOND = 1374.7815 ANGLE = 3704.1482 DIHED = 5413.0670 1-4 NB = 1796.5212 1-4 EEL = 24478.7749 VDWAALS = 52404.6910 EELEC = -485719.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 159600.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.9091 EKtot = 78156.9705 EPtot = -396354.8796 BOND = 1396.9487 ANGLE = 3674.3970 DIHED = 5346.4312 1-4 NB = 1776.5816 1-4 EEL = 24344.0410 VDWAALS = 52523.3223 EELEC = -485416.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 159601.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318197.0128 EKtot = 78166.4099 EPtot = -396363.4227 BOND = 1393.5535 ANGLE = 3657.0300 DIHED = 5421.5858 1-4 NB = 1776.4844 1-4 EEL = 24418.0543 VDWAALS = 52340.3018 EELEC = -485370.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 159602.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318196.0965 EKtot = 77929.3192 EPtot = -396125.4157 BOND = 1412.4736 ANGLE = 3681.6709 DIHED = 5427.7816 1-4 NB = 1775.5066 1-4 EEL = 24416.2423 VDWAALS = 52668.5963 EELEC = -485507.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 159603.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318196.6924 EKtot = 77836.8800 EPtot = -396033.5724 BOND = 1369.0857 ANGLE = 3692.2191 DIHED = 5407.8883 1-4 NB = 1759.9815 1-4 EEL = 24473.6440 VDWAALS = 52177.1264 EELEC = -484913.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 159604.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318195.8137 EKtot = 77746.5875 EPtot = -395942.4011 BOND = 1377.0651 ANGLE = 3682.3663 DIHED = 5408.8706 1-4 NB = 1752.7969 1-4 EEL = 24472.3787 VDWAALS = 53139.6385 EELEC = -485775.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 159605.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318196.6691 EKtot = 78101.0546 EPtot = -396297.7236 BOND = 1455.3621 ANGLE = 3629.9405 DIHED = 5438.8221 1-4 NB = 1761.1244 1-4 EEL = 24407.9703 VDWAALS = 52642.7855 EELEC = -485633.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 159606.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.2653 EKtot = 78089.2884 EPtot = -396285.5537 BOND = 1416.4516 ANGLE = 3699.7721 DIHED = 5392.4716 1-4 NB = 1777.5476 1-4 EEL = 24400.3733 VDWAALS = 52298.1775 EELEC = -485270.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 159607.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318196.9134 EKtot = 78168.4410 EPtot = -396365.3544 BOND = 1390.2361 ANGLE = 3696.7371 DIHED = 5404.7483 1-4 NB = 1773.0083 1-4 EEL = 24363.6757 VDWAALS = 52431.5733 EELEC = -485425.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 159608.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318197.7431 EKtot = 78220.0909 EPtot = -396417.8340 BOND = 1415.7986 ANGLE = 3725.3874 DIHED = 5403.3275 1-4 NB = 1793.1407 1-4 EEL = 24387.7987 VDWAALS = 52333.9302 EELEC = -485477.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 159609.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318196.6240 EKtot = 78016.6749 EPtot = -396213.2989 BOND = 1396.5585 ANGLE = 3650.9085 DIHED = 5438.0099 1-4 NB = 1760.2267 1-4 EEL = 24410.0230 VDWAALS = 51903.6543 EELEC = -484772.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 159610.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318197.1165 EKtot = 78335.2452 EPtot = -396532.3617 BOND = 1390.1971 ANGLE = 3723.7915 DIHED = 5375.8205 1-4 NB = 1782.2697 1-4 EEL = 24418.1274 VDWAALS = 52411.0140 EELEC = -485633.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 159611.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318194.8972 EKtot = 77843.4478 EPtot = -396038.3449 BOND = 1400.4224 ANGLE = 3675.5544 DIHED = 5411.8373 1-4 NB = 1799.1370 1-4 EEL = 24468.5094 VDWAALS = 52493.3720 EELEC = -485287.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 159612.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318196.5768 EKtot = 78520.7760 EPtot = -396717.3528 BOND = 1378.0905 ANGLE = 3761.6655 DIHED = 5407.8037 1-4 NB = 1802.6567 1-4 EEL = 24409.9806 VDWAALS = 52291.4851 EELEC = -485769.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 159613.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318196.9806 EKtot = 78150.4931 EPtot = -396347.4737 BOND = 1370.2634 ANGLE = 3671.2085 DIHED = 5385.3953 1-4 NB = 1817.2785 1-4 EEL = 24392.0029 VDWAALS = 52638.5378 EELEC = -485622.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 159614.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318195.4240 EKtot = 77879.8271 EPtot = -396075.2510 BOND = 1360.4832 ANGLE = 3743.9945 DIHED = 5373.0862 1-4 NB = 1801.9817 1-4 EEL = 24420.1577 VDWAALS = 52121.1379 EELEC = -484896.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 159615.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318196.4118 EKtot = 77954.1387 EPtot = -396150.5505 BOND = 1379.4550 ANGLE = 3690.8511 DIHED = 5392.3887 1-4 NB = 1783.1991 1-4 EEL = 24416.1148 VDWAALS = 52539.7240 EELEC = -485352.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 159616.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.4652 EKtot = 78020.1327 EPtot = -396215.5979 BOND = 1423.2460 ANGLE = 3703.7776 DIHED = 5374.5246 1-4 NB = 1809.2302 1-4 EEL = 24426.7895 VDWAALS = 52006.8665 EELEC = -484960.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 159617.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318194.3274 EKtot = 77700.8481 EPtot = -395895.1756 BOND = 1406.0482 ANGLE = 3753.1675 DIHED = 5414.3478 1-4 NB = 1829.6281 1-4 EEL = 24460.9593 VDWAALS = 52238.0093 EELEC = -484997.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 159618.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318196.4410 EKtot = 78231.2222 EPtot = -396427.6632 BOND = 1377.8474 ANGLE = 3684.7837 DIHED = 5416.2924 1-4 NB = 1791.4927 1-4 EEL = 24424.2291 VDWAALS = 52518.2309 EELEC = -485640.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 159619.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318195.5483 EKtot = 77852.6490 EPtot = -396048.1973 BOND = 1390.4963 ANGLE = 3678.8705 DIHED = 5419.0675 1-4 NB = 1784.2082 1-4 EEL = 24414.3486 VDWAALS = 52000.4697 EELEC = -484735.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 159620.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318197.0634 EKtot = 78034.4491 EPtot = -396231.5125 BOND = 1451.7941 ANGLE = 3680.1460 DIHED = 5405.6115 1-4 NB = 1815.0683 1-4 EEL = 24454.8025 VDWAALS = 52604.0514 EELEC = -485642.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 159621.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318197.1967 EKtot = 78071.7451 EPtot = -396268.9418 BOND = 1399.1288 ANGLE = 3676.7110 DIHED = 5387.5591 1-4 NB = 1801.1308 1-4 EEL = 24428.9999 VDWAALS = 52853.2210 EELEC = -485815.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 159622.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318198.4851 EKtot = 77854.7442 EPtot = -396053.2293 BOND = 1395.6968 ANGLE = 3603.3467 DIHED = 5420.4019 1-4 NB = 1803.0773 1-4 EEL = 24359.0620 VDWAALS = 52239.8894 EELEC = -484874.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 159623.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318196.4830 EKtot = 78047.0794 EPtot = -396243.5624 BOND = 1446.5686 ANGLE = 3710.1049 DIHED = 5381.7130 1-4 NB = 1758.2692 1-4 EEL = 24363.6085 VDWAALS = 52067.0792 EELEC = -484970.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 159624.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.2647 EKtot = 78224.7954 EPtot = -396421.0601 BOND = 1381.6722 ANGLE = 3660.6402 DIHED = 5439.5684 1-4 NB = 1774.8091 1-4 EEL = 24420.0048 VDWAALS = 52752.6847 EELEC = -485850.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 159625.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318197.0455 EKtot = 78383.7209 EPtot = -396580.7664 BOND = 1372.3779 ANGLE = 3790.1239 DIHED = 5360.1826 1-4 NB = 1777.9050 1-4 EEL = 24353.6228 VDWAALS = 52700.5092 EELEC = -485935.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 159626.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318196.5303 EKtot = 78123.5888 EPtot = -396320.1190 BOND = 1414.0125 ANGLE = 3656.2409 DIHED = 5383.9728 1-4 NB = 1833.5552 1-4 EEL = 24471.8162 VDWAALS = 52438.4022 EELEC = -485518.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 159627.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.4151 EKtot = 78233.1465 EPtot = -396430.5616 BOND = 1378.2943 ANGLE = 3756.2942 DIHED = 5390.1162 1-4 NB = 1779.5411 1-4 EEL = 24362.6180 VDWAALS = 51714.3575 EELEC = -484811.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 159628.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318198.0160 EKtot = 78087.6284 EPtot = -396285.6444 BOND = 1398.7736 ANGLE = 3753.8525 DIHED = 5360.6812 1-4 NB = 1783.6659 1-4 EEL = 24386.8047 VDWAALS = 52405.3174 EELEC = -485374.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 159629.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.9524 EKtot = 78201.6830 EPtot = -396398.6354 BOND = 1374.8303 ANGLE = 3694.2470 DIHED = 5370.2347 1-4 NB = 1804.8505 1-4 EEL = 24410.4585 VDWAALS = 52220.3046 EELEC = -485273.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 159630.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318196.0468 EKtot = 78228.7297 EPtot = -396424.7765 BOND = 1401.0514 ANGLE = 3738.7088 DIHED = 5375.0139 1-4 NB = 1825.9989 1-4 EEL = 24357.0946 VDWAALS = 52436.2765 EELEC = -485558.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 159631.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318196.6584 EKtot = 78286.3271 EPtot = -396482.9855 BOND = 1399.1810 ANGLE = 3684.2285 DIHED = 5372.5600 1-4 NB = 1787.2868 1-4 EEL = 24417.2440 VDWAALS = 51759.2239 EELEC = -484902.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 159632.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318198.2699 EKtot = 78309.6835 EPtot = -396507.9535 BOND = 1366.3434 ANGLE = 3698.6584 DIHED = 5359.6959 1-4 NB = 1786.9918 1-4 EEL = 24438.7013 VDWAALS = 53223.3177 EELEC = -486381.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 159633.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318196.1554 EKtot = 77902.9632 EPtot = -396099.1186 BOND = 1390.1755 ANGLE = 3685.0738 DIHED = 5401.5399 1-4 NB = 1806.8981 1-4 EEL = 24420.9384 VDWAALS = 52512.4295 EELEC = -485316.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 159634.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318196.7073 EKtot = 77986.1617 EPtot = -396182.8690 BOND = 1454.4783 ANGLE = 3626.4545 DIHED = 5377.0659 1-4 NB = 1801.8750 1-4 EEL = 24353.1501 VDWAALS = 52306.1953 EELEC = -485102.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 159635.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -318196.6261 EKtot = 77621.3901 EPtot = -395818.0162 BOND = 1373.3243 ANGLE = 3708.3552 DIHED = 5408.3670 1-4 NB = 1799.5642 1-4 EEL = 24467.7740 VDWAALS = 52841.9486 EELEC = -485417.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 159636.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318196.9986 EKtot = 78020.4941 EPtot = -396217.4927 BOND = 1435.4867 ANGLE = 3591.0453 DIHED = 5387.1789 1-4 NB = 1785.7496 1-4 EEL = 24399.1365 VDWAALS = 52240.7748 EELEC = -485056.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 159637.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318197.3621 EKtot = 78016.2824 EPtot = -396213.6445 BOND = 1347.9840 ANGLE = 3607.4484 DIHED = 5365.8394 1-4 NB = 1837.3415 1-4 EEL = 24463.1862 VDWAALS = 52758.4243 EELEC = -485593.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 159638.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318194.0352 EKtot = 78000.5414 EPtot = -396194.5766 BOND = 1437.4962 ANGLE = 3720.4654 DIHED = 5345.1298 1-4 NB = 1788.9156 1-4 EEL = 24360.1346 VDWAALS = 52009.0520 EELEC = -484855.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 159639.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.9956 EKtot = 78039.9773 EPtot = -396234.9728 BOND = 1421.5059 ANGLE = 3728.7549 DIHED = 5385.0089 1-4 NB = 1777.5812 1-4 EEL = 24391.8018 VDWAALS = 52894.4531 EELEC = -485834.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 159640.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -318195.5216 EKtot = 77491.9538 EPtot = -395687.4754 BOND = 1479.5672 ANGLE = 3749.9505 DIHED = 5362.6727 1-4 NB = 1774.3103 1-4 EEL = 24366.2440 VDWAALS = 52025.8326 EELEC = -484446.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 159641.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318197.0313 EKtot = 77830.9443 EPtot = -396027.9756 BOND = 1354.2132 ANGLE = 3742.0690 DIHED = 5426.5091 1-4 NB = 1801.7362 1-4 EEL = 24353.7266 VDWAALS = 52323.6848 EELEC = -485029.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6427E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 159642.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318196.5990 EKtot = 77877.7725 EPtot = -396074.3715 BOND = 1370.2875 ANGLE = 3772.6739 DIHED = 5384.6322 1-4 NB = 1801.9110 1-4 EEL = 24341.6864 VDWAALS = 52426.9555 EELEC = -485172.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 159643.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318195.9766 EKtot = 78129.8544 EPtot = -396325.8310 BOND = 1420.0428 ANGLE = 3715.1542 DIHED = 5424.4856 1-4 NB = 1774.0526 1-4 EEL = 24439.3189 VDWAALS = 52653.3741 EELEC = -485752.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 159644.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318197.5801 EKtot = 78306.3059 EPtot = -396503.8859 BOND = 1302.1521 ANGLE = 3707.3944 DIHED = 5389.4335 1-4 NB = 1804.3898 1-4 EEL = 24501.3770 VDWAALS = 52396.2406 EELEC = -485604.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 159645.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318195.8104 EKtot = 77952.5104 EPtot = -396148.3207 BOND = 1385.6594 ANGLE = 3746.1465 DIHED = 5398.6817 1-4 NB = 1790.9545 1-4 EEL = 24420.4453 VDWAALS = 52658.4576 EELEC = -485548.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 159646.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318197.1882 EKtot = 77982.3823 EPtot = -396179.5705 BOND = 1428.0364 ANGLE = 3666.5209 DIHED = 5403.6784 1-4 NB = 1796.4064 1-4 EEL = 24420.3391 VDWAALS = 52554.2987 EELEC = -485448.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 159647.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318195.7801 EKtot = 77987.1051 EPtot = -396182.8852 BOND = 1418.2422 ANGLE = 3693.0303 DIHED = 5400.7005 1-4 NB = 1777.7224 1-4 EEL = 24338.0016 VDWAALS = 52439.4542 EELEC = -485250.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 159648.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318195.5083 EKtot = 78257.4347 EPtot = -396452.9430 BOND = 1395.3025 ANGLE = 3677.4744 DIHED = 5430.9996 1-4 NB = 1798.9782 1-4 EEL = 24443.5570 VDWAALS = 52001.0933 EELEC = -485200.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 159649.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318196.9113 EKtot = 78167.8759 EPtot = -396364.7872 BOND = 1372.2465 ANGLE = 3659.4256 DIHED = 5396.1459 1-4 NB = 1798.9448 1-4 EEL = 24381.3138 VDWAALS = 52428.8064 EELEC = -485401.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 159650.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318196.4841 EKtot = 77930.7713 EPtot = -396127.2553 BOND = 1358.7320 ANGLE = 3735.2422 DIHED = 5435.0807 1-4 NB = 1790.5686 1-4 EEL = 24404.7271 VDWAALS = 52361.9126 EELEC = -485213.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 159651.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318197.3895 EKtot = 78175.1717 EPtot = -396372.5613 BOND = 1450.0476 ANGLE = 3691.2802 DIHED = 5413.7954 1-4 NB = 1763.7772 1-4 EEL = 24366.6231 VDWAALS = 52675.4712 EELEC = -485733.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 159652.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318197.0525 EKtot = 78403.7838 EPtot = -396600.8363 BOND = 1384.0401 ANGLE = 3688.4452 DIHED = 5367.0267 1-4 NB = 1775.7565 1-4 EEL = 24434.3110 VDWAALS = 52652.9119 EELEC = -485903.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 159653.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.3959 EKtot = 78082.9381 EPtot = -396278.3340 BOND = 1394.1943 ANGLE = 3739.9417 DIHED = 5420.3582 1-4 NB = 1782.6047 1-4 EEL = 24366.3500 VDWAALS = 53152.2145 EELEC = -486133.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 159654.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318196.5078 EKtot = 78332.2519 EPtot = -396528.7597 BOND = 1375.4084 ANGLE = 3767.3652 DIHED = 5382.4001 1-4 NB = 1761.6726 1-4 EEL = 24483.9394 VDWAALS = 52328.2846 EELEC = -485627.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 159655.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318197.2299 EKtot = 77984.9293 EPtot = -396182.1592 BOND = 1337.2671 ANGLE = 3656.9896 DIHED = 5395.4934 1-4 NB = 1819.1349 1-4 EEL = 24417.7114 VDWAALS = 52386.8544 EELEC = -485195.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 159656.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318196.7321 EKtot = 78332.5925 EPtot = -396529.3246 BOND = 1381.4117 ANGLE = 3652.2375 DIHED = 5398.4286 1-4 NB = 1808.0171 1-4 EEL = 24372.0544 VDWAALS = 52252.7894 EELEC = -485394.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 159657.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318194.8248 EKtot = 77961.6938 EPtot = -396156.5186 BOND = 1389.0665 ANGLE = 3731.9280 DIHED = 5438.9397 1-4 NB = 1780.0855 1-4 EEL = 24377.3994 VDWAALS = 52256.9230 EELEC = -485130.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 159658.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318197.8675 EKtot = 78438.4164 EPtot = -396636.2838 BOND = 1343.8161 ANGLE = 3722.5206 DIHED = 5397.3616 1-4 NB = 1778.1759 1-4 EEL = 24468.0077 VDWAALS = 52879.8489 EELEC = -486226.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 159659.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318198.1338 EKtot = 78437.7568 EPtot = -396635.8906 BOND = 1455.3218 ANGLE = 3586.9316 DIHED = 5420.6727 1-4 NB = 1786.7805 1-4 EEL = 24393.4894 VDWAALS = 52873.6585 EELEC = -486152.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 159660.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318194.5761 EKtot = 77888.0489 EPtot = -396082.6250 BOND = 1397.5515 ANGLE = 3723.1761 DIHED = 5404.4953 1-4 NB = 1757.2066 1-4 EEL = 24404.3315 VDWAALS = 52926.9008 EELEC = -485696.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 159661.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -318195.3911 EKtot = 77664.7297 EPtot = -395860.1208 BOND = 1390.4320 ANGLE = 3681.2045 DIHED = 5400.6819 1-4 NB = 1825.2490 1-4 EEL = 24444.8559 VDWAALS = 52311.5485 EELEC = -484914.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 159662.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318196.0145 EKtot = 77952.7971 EPtot = -396148.8117 BOND = 1410.5446 ANGLE = 3768.4046 DIHED = 5423.8442 1-4 NB = 1786.8338 1-4 EEL = 24444.8727 VDWAALS = 52176.6519 EELEC = -485159.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 159663.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318197.1558 EKtot = 78130.6474 EPtot = -396327.8031 BOND = 1379.9535 ANGLE = 3727.7601 DIHED = 5396.3127 1-4 NB = 1785.1178 1-4 EEL = 24489.3788 VDWAALS = 52155.3335 EELEC = -485261.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 159664.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318196.8755 EKtot = 77989.1467 EPtot = -396186.0222 BOND = 1423.7977 ANGLE = 3656.2887 DIHED = 5417.9791 1-4 NB = 1790.7208 1-4 EEL = 24431.8354 VDWAALS = 52346.7958 EELEC = -485253.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 159665.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318196.2257 EKtot = 78320.5947 EPtot = -396516.8204 BOND = 1424.2125 ANGLE = 3722.5086 DIHED = 5414.9190 1-4 NB = 1789.4589 1-4 EEL = 24384.9714 VDWAALS = 52496.4972 EELEC = -485749.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 159666.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318196.7188 EKtot = 78053.6080 EPtot = -396250.3268 BOND = 1418.1761 ANGLE = 3703.3746 DIHED = 5400.0858 1-4 NB = 1807.9561 1-4 EEL = 24414.5402 VDWAALS = 51980.7175 EELEC = -484975.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 159667.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318198.0614 EKtot = 78287.0666 EPtot = -396485.1280 BOND = 1442.3825 ANGLE = 3653.9966 DIHED = 5434.3750 1-4 NB = 1792.0075 1-4 EEL = 24390.1831 VDWAALS = 52376.5481 EELEC = -485574.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 159668.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318196.3810 EKtot = 77918.7018 EPtot = -396115.0829 BOND = 1358.1876 ANGLE = 3731.9778 DIHED = 5378.8111 1-4 NB = 1811.1205 1-4 EEL = 24469.2209 VDWAALS = 52646.7339 EELEC = -485511.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 159669.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318195.8690 EKtot = 78046.2934 EPtot = -396242.1623 BOND = 1396.3640 ANGLE = 3723.7417 DIHED = 5395.1197 1-4 NB = 1796.7860 1-4 EEL = 24499.3128 VDWAALS = 52424.2009 EELEC = -485477.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 159670.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318195.3361 EKtot = 77857.8898 EPtot = -396053.2260 BOND = 1394.7883 ANGLE = 3677.1090 DIHED = 5438.5270 1-4 NB = 1788.6456 1-4 EEL = 24427.5130 VDWAALS = 52417.4498 EELEC = -485197.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 159671.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318196.0223 EKtot = 78003.1502 EPtot = -396199.1725 BOND = 1393.6376 ANGLE = 3737.9760 DIHED = 5438.8272 1-4 NB = 1809.8143 1-4 EEL = 24412.9750 VDWAALS = 52404.8042 EELEC = -485397.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 159672.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318198.0859 EKtot = 78028.5018 EPtot = -396226.5877 BOND = 1324.4591 ANGLE = 3719.4909 DIHED = 5403.2052 1-4 NB = 1799.6833 1-4 EEL = 24426.3616 VDWAALS = 51915.6650 EELEC = -484815.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 159673.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318196.0711 EKtot = 78318.5676 EPtot = -396514.6387 BOND = 1351.9398 ANGLE = 3713.1929 DIHED = 5385.9500 1-4 NB = 1784.3029 1-4 EEL = 24400.6107 VDWAALS = 51827.5366 EELEC = -484978.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 159674.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318196.7024 EKtot = 78399.3097 EPtot = -396596.0121 BOND = 1405.8162 ANGLE = 3677.9746 DIHED = 5376.7865 1-4 NB = 1805.4612 1-4 EEL = 24373.2262 VDWAALS = 52593.9577 EELEC = -485829.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 159675.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.7672 EKtot = 78184.2351 EPtot = -396380.0023 BOND = 1434.8338 ANGLE = 3687.9063 DIHED = 5450.4659 1-4 NB = 1787.6862 1-4 EEL = 24374.4273 VDWAALS = 52539.0084 EELEC = -485654.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 159676.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318196.8470 EKtot = 78059.8717 EPtot = -396256.7187 BOND = 1411.3107 ANGLE = 3717.7372 DIHED = 5455.4384 1-4 NB = 1779.3341 1-4 EEL = 24414.8725 VDWAALS = 52904.7725 EELEC = -485940.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 159677.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318196.0639 EKtot = 77694.7694 EPtot = -395890.8333 BOND = 1399.1485 ANGLE = 3727.8178 DIHED = 5411.3899 1-4 NB = 1783.3649 1-4 EEL = 24495.7489 VDWAALS = 52763.6266 EELEC = -485471.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 159678.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318196.1695 EKtot = 78296.6725 EPtot = -396492.8420 BOND = 1388.7744 ANGLE = 3677.9195 DIHED = 5446.6310 1-4 NB = 1776.0390 1-4 EEL = 24446.0131 VDWAALS = 52682.9250 EELEC = -485911.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 159679.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318197.4006 EKtot = 78345.9461 EPtot = -396543.3467 BOND = 1409.0843 ANGLE = 3691.5242 DIHED = 5398.5046 1-4 NB = 1770.3087 1-4 EEL = 24466.1476 VDWAALS = 52768.8600 EELEC = -486047.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 159680.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318196.1612 EKtot = 78008.0110 EPtot = -396204.1722 BOND = 1377.7870 ANGLE = 3725.6535 DIHED = 5470.2348 1-4 NB = 1779.9733 1-4 EEL = 24362.2337 VDWAALS = 52479.5598 EELEC = -485399.6143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 159681.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318195.1260 EKtot = 78012.9152 EPtot = -396208.0412 BOND = 1427.6719 ANGLE = 3751.3450 DIHED = 5415.6343 1-4 NB = 1781.0214 1-4 EEL = 24391.8979 VDWAALS = 52078.2261 EELEC = -485053.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 159682.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318196.8441 EKtot = 78100.3978 EPtot = -396297.2419 BOND = 1409.7307 ANGLE = 3648.2580 DIHED = 5394.2351 1-4 NB = 1780.1365 1-4 EEL = 24361.4258 VDWAALS = 52715.0272 EELEC = -485606.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 159683.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318194.9619 EKtot = 77825.9649 EPtot = -396020.9268 BOND = 1422.8714 ANGLE = 3818.8343 DIHED = 5425.7898 1-4 NB = 1792.2682 1-4 EEL = 24431.9778 VDWAALS = 52589.8469 EELEC = -485502.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 159684.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318195.8419 EKtot = 77878.0726 EPtot = -396073.9145 BOND = 1431.6548 ANGLE = 3723.9999 DIHED = 5409.6155 1-4 NB = 1799.6699 1-4 EEL = 24436.9569 VDWAALS = 52965.1811 EELEC = -485840.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 159685.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318196.8911 EKtot = 78247.7774 EPtot = -396444.6685 BOND = 1385.7503 ANGLE = 3779.3113 DIHED = 5417.2032 1-4 NB = 1783.9666 1-4 EEL = 24364.2784 VDWAALS = 52929.7404 EELEC = -486104.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 159686.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318196.0727 EKtot = 77859.0101 EPtot = -396055.0828 BOND = 1406.9773 ANGLE = 3742.7207 DIHED = 5412.4005 1-4 NB = 1794.5397 1-4 EEL = 24465.3267 VDWAALS = 52587.9576 EELEC = -485465.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 159687.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318197.4249 EKtot = 78361.4683 EPtot = -396558.8932 BOND = 1465.0326 ANGLE = 3744.2215 DIHED = 5378.8302 1-4 NB = 1749.7504 1-4 EEL = 24362.1767 VDWAALS = 52228.0636 EELEC = -485486.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 159688.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318197.6343 EKtot = 78331.2055 EPtot = -396528.8398 BOND = 1388.7470 ANGLE = 3770.3801 DIHED = 5371.0081 1-4 NB = 1793.3938 1-4 EEL = 24437.4613 VDWAALS = 51904.0968 EELEC = -485193.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 159689.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318197.0467 EKtot = 78372.3853 EPtot = -396569.4320 BOND = 1423.0522 ANGLE = 3749.2589 DIHED = 5360.3683 1-4 NB = 1818.6994 1-4 EEL = 24477.7133 VDWAALS = 52641.5345 EELEC = -486040.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 159690.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.2643 EKtot = 78032.4602 EPtot = -396228.7245 BOND = 1422.7924 ANGLE = 3804.0484 DIHED = 5380.7216 1-4 NB = 1769.1052 1-4 EEL = 24351.1288 VDWAALS = 52190.3348 EELEC = -485146.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 159691.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318195.6767 EKtot = 77999.4592 EPtot = -396195.1359 BOND = 1388.3939 ANGLE = 3771.8213 DIHED = 5362.4526 1-4 NB = 1816.5917 1-4 EEL = 24433.7231 VDWAALS = 51885.2306 EELEC = -484853.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 159692.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318197.0312 EKtot = 77738.9326 EPtot = -395935.9638 BOND = 1383.1835 ANGLE = 3666.7205 DIHED = 5420.9320 1-4 NB = 1813.0826 1-4 EEL = 24452.0940 VDWAALS = 52892.7338 EELEC = -485564.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 159693.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318197.5887 EKtot = 78332.5249 EPtot = -396530.1135 BOND = 1389.5757 ANGLE = 3753.6929 DIHED = 5404.0291 1-4 NB = 1786.9404 1-4 EEL = 24406.9567 VDWAALS = 52291.1184 EELEC = -485562.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 159694.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318196.8069 EKtot = 78441.6996 EPtot = -396638.5066 BOND = 1378.8879 ANGLE = 3731.5532 DIHED = 5410.9299 1-4 NB = 1819.4206 1-4 EEL = 24433.0738 VDWAALS = 52898.3316 EELEC = -486310.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 159695.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318195.8863 EKtot = 78134.4786 EPtot = -396330.3650 BOND = 1389.1942 ANGLE = 3688.5333 DIHED = 5396.5038 1-4 NB = 1799.6370 1-4 EEL = 24422.5884 VDWAALS = 52780.1967 EELEC = -485807.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 159696.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.7700 EKtot = 78216.9344 EPtot = -396414.7044 BOND = 1361.7498 ANGLE = 3735.3445 DIHED = 5422.3884 1-4 NB = 1784.3691 1-4 EEL = 24441.8634 VDWAALS = 53138.8489 EELEC = -486299.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 159697.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318196.9821 EKtot = 77843.2528 EPtot = -396040.2350 BOND = 1382.7954 ANGLE = 3738.4960 DIHED = 5403.0695 1-4 NB = 1802.2233 1-4 EEL = 24454.8693 VDWAALS = 52662.1549 EELEC = -485483.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 159698.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318197.0276 EKtot = 78010.4445 EPtot = -396207.4721 BOND = 1385.6909 ANGLE = 3688.9614 DIHED = 5402.4657 1-4 NB = 1799.2621 1-4 EEL = 24428.8222 VDWAALS = 52890.9439 EELEC = -485803.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 159699.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318196.7078 EKtot = 78235.4989 EPtot = -396432.2067 BOND = 1400.0539 ANGLE = 3738.0250 DIHED = 5402.2265 1-4 NB = 1787.5729 1-4 EEL = 24486.3840 VDWAALS = 52701.9883 EELEC = -485948.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 159700.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.1814 EKtot = 78118.1234 EPtot = -396315.3049 BOND = 1374.2779 ANGLE = 3787.7411 DIHED = 5405.3942 1-4 NB = 1770.6357 1-4 EEL = 24353.1674 VDWAALS = 52247.0119 EELEC = -485253.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 159701.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318196.5683 EKtot = 78308.1264 EPtot = -396504.6947 BOND = 1392.1188 ANGLE = 3703.7110 DIHED = 5378.6915 1-4 NB = 1790.6796 1-4 EEL = 24458.7387 VDWAALS = 52638.3231 EELEC = -485866.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 159702.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318196.8639 EKtot = 78113.0993 EPtot = -396309.9632 BOND = 1401.2537 ANGLE = 3722.6982 DIHED = 5389.5565 1-4 NB = 1768.1610 1-4 EEL = 24371.9844 VDWAALS = 52235.7451 EELEC = -485199.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 159703.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.6971 EKtot = 78266.3328 EPtot = -396462.0298 BOND = 1379.9105 ANGLE = 3696.4430 DIHED = 5395.4287 1-4 NB = 1785.4515 1-4 EEL = 24455.9578 VDWAALS = 51615.0990 EELEC = -484790.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 159704.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.9225 EKtot = 78105.0763 EPtot = -396300.9988 BOND = 1401.5997 ANGLE = 3733.3247 DIHED = 5366.7644 1-4 NB = 1777.4854 1-4 EEL = 24304.9619 VDWAALS = 52327.7223 EELEC = -485212.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 159705.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318197.2840 EKtot = 77929.7466 EPtot = -396127.0306 BOND = 1404.7476 ANGLE = 3730.0023 DIHED = 5380.6154 1-4 NB = 1783.4145 1-4 EEL = 24407.2780 VDWAALS = 51994.9951 EELEC = -484828.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 159706.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318196.2073 EKtot = 77694.1198 EPtot = -395890.3271 BOND = 1376.7799 ANGLE = 3731.6931 DIHED = 5373.0457 1-4 NB = 1837.7550 1-4 EEL = 24388.3152 VDWAALS = 52286.6584 EELEC = -484884.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 159707.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318196.2618 EKtot = 77937.8074 EPtot = -396134.0692 BOND = 1387.0727 ANGLE = 3735.4249 DIHED = 5410.7782 1-4 NB = 1791.4595 1-4 EEL = 24437.1925 VDWAALS = 52431.4088 EELEC = -485327.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 159708.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318197.1135 EKtot = 78470.8302 EPtot = -396667.9437 BOND = 1446.9073 ANGLE = 3750.5987 DIHED = 5397.0928 1-4 NB = 1804.6379 1-4 EEL = 24420.5443 VDWAALS = 52446.2229 EELEC = -485933.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 159709.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318194.8744 EKtot = 78261.3917 EPtot = -396456.2662 BOND = 1401.1918 ANGLE = 3729.4614 DIHED = 5379.5183 1-4 NB = 1756.9703 1-4 EEL = 24397.5438 VDWAALS = 52651.1553 EELEC = -485772.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 159710.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318195.7544 EKtot = 77887.8263 EPtot = -396083.5806 BOND = 1400.3478 ANGLE = 3746.2994 DIHED = 5383.0140 1-4 NB = 1776.4983 1-4 EEL = 24382.4888 VDWAALS = 52609.6446 EELEC = -485381.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 159711.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.0539 EKtot = 78191.7680 EPtot = -396388.8219 BOND = 1422.6395 ANGLE = 3663.0406 DIHED = 5445.8700 1-4 NB = 1799.6723 1-4 EEL = 24341.0334 VDWAALS = 52677.5619 EELEC = -485738.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 159712.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318196.9237 EKtot = 77971.2968 EPtot = -396168.2205 BOND = 1424.5380 ANGLE = 3732.0407 DIHED = 5438.8949 1-4 NB = 1752.3225 1-4 EEL = 24388.1857 VDWAALS = 52532.1049 EELEC = -485436.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 159713.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318195.6235 EKtot = 77768.4184 EPtot = -395964.0418 BOND = 1428.6849 ANGLE = 3748.5377 DIHED = 5342.1277 1-4 NB = 1759.1428 1-4 EEL = 24360.3976 VDWAALS = 52188.3750 EELEC = -484791.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 159714.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318196.9710 EKtot = 78173.6922 EPtot = -396370.6631 BOND = 1384.2388 ANGLE = 3693.6458 DIHED = 5399.8769 1-4 NB = 1811.4233 1-4 EEL = 24355.9956 VDWAALS = 52464.7447 EELEC = -485480.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 159715.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318197.3476 EKtot = 78338.1838 EPtot = -396535.5315 BOND = 1387.2437 ANGLE = 3772.5475 DIHED = 5433.8867 1-4 NB = 1793.6561 1-4 EEL = 24465.3839 VDWAALS = 52498.2725 EELEC = -485886.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 159716.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318196.9219 EKtot = 78431.2101 EPtot = -396628.1320 BOND = 1366.5232 ANGLE = 3747.2642 DIHED = 5380.6917 1-4 NB = 1771.6679 1-4 EEL = 24464.1250 VDWAALS = 52722.5937 EELEC = -486080.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 159717.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318197.4124 EKtot = 77920.3374 EPtot = -396117.7498 BOND = 1426.8472 ANGLE = 3852.5062 DIHED = 5383.2754 1-4 NB = 1782.9972 1-4 EEL = 24368.3850 VDWAALS = 52020.7726 EELEC = -484952.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 159718.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.3702 EKtot = 78030.7116 EPtot = -396227.0818 BOND = 1388.3341 ANGLE = 3760.7018 DIHED = 5424.8497 1-4 NB = 1769.4772 1-4 EEL = 24351.1945 VDWAALS = 52441.2678 EELEC = -485362.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 159719.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318196.4998 EKtot = 78405.3452 EPtot = -396601.8450 BOND = 1398.8208 ANGLE = 3772.2901 DIHED = 5417.0720 1-4 NB = 1772.9655 1-4 EEL = 24372.9238 VDWAALS = 53002.0266 EELEC = -486337.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 159720.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = -318196.0400 EKtot = 77563.7938 EPtot = -395759.8339 BOND = 1407.3579 ANGLE = 3679.2644 DIHED = 5403.9610 1-4 NB = 1775.9184 1-4 EEL = 24444.9058 VDWAALS = 52688.5466 EELEC = -485159.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 159721.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318196.1210 EKtot = 77886.9309 EPtot = -396083.0519 BOND = 1412.3240 ANGLE = 3692.6351 DIHED = 5410.9129 1-4 NB = 1773.2396 1-4 EEL = 24387.5204 VDWAALS = 51993.5473 EELEC = -484753.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 159722.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318196.5116 EKtot = 78053.9600 EPtot = -396250.4716 BOND = 1429.1287 ANGLE = 3563.0412 DIHED = 5413.0974 1-4 NB = 1805.3963 1-4 EEL = 24435.7804 VDWAALS = 52225.8766 EELEC = -485122.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 159723.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318197.3986 EKtot = 78107.0853 EPtot = -396304.4839 BOND = 1398.7968 ANGLE = 3618.9424 DIHED = 5376.5921 1-4 NB = 1788.9564 1-4 EEL = 24400.8253 VDWAALS = 52290.3054 EELEC = -485178.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 159724.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318195.4835 EKtot = 77681.3190 EPtot = -395876.8024 BOND = 1373.5417 ANGLE = 3732.8350 DIHED = 5391.2696 1-4 NB = 1797.1051 1-4 EEL = 24391.8944 VDWAALS = 52279.8923 EELEC = -484843.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 159725.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318196.4615 EKtot = 77993.8344 EPtot = -396190.2959 BOND = 1393.4251 ANGLE = 3706.1986 DIHED = 5404.3688 1-4 NB = 1791.3995 1-4 EEL = 24446.4633 VDWAALS = 52734.8194 EELEC = -485666.9706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 159726.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318195.9957 EKtot = 78171.8668 EPtot = -396367.8624 BOND = 1392.9075 ANGLE = 3747.5640 DIHED = 5402.9330 1-4 NB = 1777.2153 1-4 EEL = 24315.1927 VDWAALS = 51780.9855 EELEC = -484784.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 159727.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318195.2624 EKtot = 77934.4585 EPtot = -396129.7210 BOND = 1402.4586 ANGLE = 3670.3547 DIHED = 5405.5844 1-4 NB = 1778.9139 1-4 EEL = 24363.3280 VDWAALS = 52414.3758 EELEC = -485164.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 159728.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318197.2022 EKtot = 78460.7575 EPtot = -396657.9598 BOND = 1418.8189 ANGLE = 3687.5510 DIHED = 5398.0752 1-4 NB = 1781.3644 1-4 EEL = 24376.1365 VDWAALS = 52521.2962 EELEC = -485841.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 159729.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.5122 EKtot = 78048.1798 EPtot = -396245.6920 BOND = 1390.5432 ANGLE = 3630.5749 DIHED = 5400.7465 1-4 NB = 1788.3322 1-4 EEL = 24435.7157 VDWAALS = 52763.3501 EELEC = -485654.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 159730.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318197.5852 EKtot = 78143.1936 EPtot = -396340.7788 BOND = 1365.0095 ANGLE = 3684.6219 DIHED = 5381.7445 1-4 NB = 1790.2129 1-4 EEL = 24432.2215 VDWAALS = 52954.2384 EELEC = -485948.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 159731.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318196.5985 EKtot = 78312.6631 EPtot = -396509.2616 BOND = 1387.1507 ANGLE = 3628.5397 DIHED = 5438.8941 1-4 NB = 1776.5125 1-4 EEL = 24452.1784 VDWAALS = 52302.1022 EELEC = -485494.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 159732.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318196.9695 EKtot = 78146.1557 EPtot = -396343.1252 BOND = 1425.4236 ANGLE = 3762.0757 DIHED = 5414.7570 1-4 NB = 1794.2455 1-4 EEL = 24334.1793 VDWAALS = 52248.4978 EELEC = -485322.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 159733.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318196.0917 EKtot = 78309.2710 EPtot = -396505.3626 BOND = 1413.8072 ANGLE = 3782.5086 DIHED = 5433.8571 1-4 NB = 1784.1576 1-4 EEL = 24365.5684 VDWAALS = 52706.9537 EELEC = -485992.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 159734.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318196.2049 EKtot = 78123.7096 EPtot = -396319.9145 BOND = 1386.4139 ANGLE = 3775.9891 DIHED = 5408.1561 1-4 NB = 1802.1019 1-4 EEL = 24394.5240 VDWAALS = 52098.2238 EELEC = -485185.3233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 159735.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318195.7609 EKtot = 77952.8372 EPtot = -396148.5981 BOND = 1408.8922 ANGLE = 3716.8662 DIHED = 5384.5578 1-4 NB = 1803.4918 1-4 EEL = 24379.5375 VDWAALS = 52800.0998 EELEC = -485642.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 159736.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318195.1643 EKtot = 78168.5904 EPtot = -396363.7547 BOND = 1440.5575 ANGLE = 3766.9140 DIHED = 5402.1526 1-4 NB = 1787.2775 1-4 EEL = 24355.3291 VDWAALS = 52321.1173 EELEC = -485437.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 159737.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.9879 EKtot = 78000.4116 EPtot = -396196.3995 BOND = 1458.4186 ANGLE = 3783.4857 DIHED = 5422.1386 1-4 NB = 1786.5577 1-4 EEL = 24365.2018 VDWAALS = 52539.3962 EELEC = -485551.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 159738.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318196.4813 EKtot = 78212.1052 EPtot = -396408.5865 BOND = 1413.6572 ANGLE = 3726.4326 DIHED = 5412.1026 1-4 NB = 1807.7177 1-4 EEL = 24366.6452 VDWAALS = 52362.8995 EELEC = -485498.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 159739.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318195.2243 EKtot = 77851.6849 EPtot = -396046.9092 BOND = 1385.8592 ANGLE = 3762.9272 DIHED = 5427.9581 1-4 NB = 1808.0783 1-4 EEL = 24405.8546 VDWAALS = 52720.9391 EELEC = -485558.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 159740.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.4487 EKtot = 78254.1161 EPtot = -396450.5648 BOND = 1378.3847 ANGLE = 3669.5252 DIHED = 5410.9239 1-4 NB = 1792.1194 1-4 EEL = 24415.3879 VDWAALS = 52175.4057 EELEC = -485292.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 159741.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318196.5500 EKtot = 77924.8038 EPtot = -396121.3538 BOND = 1394.7866 ANGLE = 3631.3632 DIHED = 5439.2448 1-4 NB = 1824.8016 1-4 EEL = 24366.6897 VDWAALS = 52133.7208 EELEC = -484911.9606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 159742.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318196.1188 EKtot = 78268.6629 EPtot = -396464.7816 BOND = 1325.3595 ANGLE = 3692.0373 DIHED = 5414.8440 1-4 NB = 1794.7105 1-4 EEL = 24401.8331 VDWAALS = 52712.0247 EELEC = -485805.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 159743.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318196.5368 EKtot = 77738.2292 EPtot = -395934.7660 BOND = 1397.8295 ANGLE = 3735.8901 DIHED = 5371.6213 1-4 NB = 1781.6017 1-4 EEL = 24391.6774 VDWAALS = 52585.2918 EELEC = -485198.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 159744.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.5028 EKtot = 78109.8969 EPtot = -396306.3997 BOND = 1394.0871 ANGLE = 3722.6670 DIHED = 5390.9365 1-4 NB = 1791.3488 1-4 EEL = 24442.3370 VDWAALS = 52454.7190 EELEC = -485502.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 159745.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318195.5133 EKtot = 77840.0156 EPtot = -396035.5289 BOND = 1358.5764 ANGLE = 3785.5274 DIHED = 5401.3666 1-4 NB = 1794.7095 1-4 EEL = 24434.3245 VDWAALS = 52552.6262 EELEC = -485362.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 159746.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318196.9458 EKtot = 78252.2191 EPtot = -396449.1649 BOND = 1386.2342 ANGLE = 3706.3410 DIHED = 5394.6805 1-4 NB = 1807.2521 1-4 EEL = 24397.3914 VDWAALS = 51852.0754 EELEC = -484993.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 159747.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318197.9289 EKtot = 78209.0760 EPtot = -396407.0049 BOND = 1417.4850 ANGLE = 3681.4280 DIHED = 5402.4061 1-4 NB = 1758.5065 1-4 EEL = 24355.4048 VDWAALS = 52536.3635 EELEC = -485558.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 159748.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318197.6154 EKtot = 78226.9258 EPtot = -396424.5412 BOND = 1396.5640 ANGLE = 3689.1629 DIHED = 5415.4112 1-4 NB = 1789.1931 1-4 EEL = 24415.4384 VDWAALS = 52380.4281 EELEC = -485510.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 159749.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.9021 EKtot = 78135.3305 EPtot = -396331.2326 BOND = 1352.0521 ANGLE = 3708.4247 DIHED = 5395.5210 1-4 NB = 1790.2999 1-4 EEL = 24447.1017 VDWAALS = 52189.5430 EELEC = -485214.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 159750.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318196.3499 EKtot = 78305.0769 EPtot = -396501.4268 BOND = 1422.9157 ANGLE = 3690.1542 DIHED = 5397.7641 1-4 NB = 1736.2292 1-4 EEL = 24329.6328 VDWAALS = 52666.6947 EELEC = -485744.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 159751.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.9863 EKtot = 77979.9605 EPtot = -396175.9468 BOND = 1354.9177 ANGLE = 3731.1261 DIHED = 5402.1541 1-4 NB = 1784.2819 1-4 EEL = 24409.1017 VDWAALS = 52615.3110 EELEC = -485472.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 159752.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.9576 EKtot = 78181.8705 EPtot = -396378.8281 BOND = 1405.0354 ANGLE = 3752.9269 DIHED = 5393.3891 1-4 NB = 1772.3901 1-4 EEL = 24440.3695 VDWAALS = 52768.5732 EELEC = -485911.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 159753.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.6624 EKtot = 78093.0255 EPtot = -396288.6879 BOND = 1341.9036 ANGLE = 3703.1946 DIHED = 5432.4269 1-4 NB = 1840.7392 1-4 EEL = 24487.7107 VDWAALS = 51974.7113 EELEC = -485069.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 159754.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318196.7321 EKtot = 78024.1864 EPtot = -396220.9185 BOND = 1420.0987 ANGLE = 3641.8488 DIHED = 5375.1375 1-4 NB = 1769.9953 1-4 EEL = 24432.9511 VDWAALS = 52170.1887 EELEC = -485031.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 159755.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318197.0455 EKtot = 78027.8188 EPtot = -396224.8643 BOND = 1372.8321 ANGLE = 3696.3273 DIHED = 5409.6229 1-4 NB = 1777.0949 1-4 EEL = 24423.0476 VDWAALS = 52058.7120 EELEC = -484962.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 159756.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318197.0587 EKtot = 78319.4963 EPtot = -396516.5550 BOND = 1394.0611 ANGLE = 3752.1201 DIHED = 5392.2431 1-4 NB = 1781.4449 1-4 EEL = 24421.9477 VDWAALS = 52859.3727 EELEC = -486117.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 159757.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318196.6152 EKtot = 77875.0423 EPtot = -396071.6576 BOND = 1452.9186 ANGLE = 3712.7038 DIHED = 5425.0343 1-4 NB = 1746.1891 1-4 EEL = 24324.3679 VDWAALS = 52021.8815 EELEC = -484754.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 159758.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318197.9762 EKtot = 77937.5735 EPtot = -396135.5498 BOND = 1366.3718 ANGLE = 3660.3962 DIHED = 5446.1821 1-4 NB = 1793.2510 1-4 EEL = 24432.5614 VDWAALS = 52902.5531 EELEC = -485736.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 159759.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318196.3532 EKtot = 78056.3450 EPtot = -396252.6982 BOND = 1430.7464 ANGLE = 3704.2823 DIHED = 5432.7059 1-4 NB = 1778.9828 1-4 EEL = 24460.7562 VDWAALS = 52096.8835 EELEC = -485157.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 159760.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318197.2442 EKtot = 78100.6682 EPtot = -396297.9124 BOND = 1435.1265 ANGLE = 3744.7082 DIHED = 5391.4262 1-4 NB = 1782.9624 1-4 EEL = 24384.6148 VDWAALS = 52412.7479 EELEC = -485449.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 159761.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318197.5144 EKtot = 78075.9255 EPtot = -396273.4399 BOND = 1427.3745 ANGLE = 3648.3536 DIHED = 5400.1942 1-4 NB = 1786.4714 1-4 EEL = 24392.2212 VDWAALS = 52553.1734 EELEC = -485481.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 159762.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318197.5927 EKtot = 77980.6466 EPtot = -396178.2393 BOND = 1416.4966 ANGLE = 3649.1756 DIHED = 5420.5095 1-4 NB = 1770.2103 1-4 EEL = 24398.3670 VDWAALS = 51944.5595 EELEC = -484777.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 159763.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318197.3343 EKtot = 78029.2635 EPtot = -396226.5978 BOND = 1446.1709 ANGLE = 3753.2021 DIHED = 5424.8893 1-4 NB = 1800.6980 1-4 EEL = 24366.0143 VDWAALS = 52969.8949 EELEC = -485987.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 159764.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.8254 EKtot = 78137.4609 EPtot = -396334.2863 BOND = 1409.2167 ANGLE = 3738.7878 DIHED = 5433.4395 1-4 NB = 1772.2309 1-4 EEL = 24400.1200 VDWAALS = 52577.4986 EELEC = -485665.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 159765.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318198.7298 EKtot = 78600.7345 EPtot = -396799.4643 BOND = 1367.9242 ANGLE = 3679.8031 DIHED = 5398.3493 1-4 NB = 1804.1142 1-4 EEL = 24493.0344 VDWAALS = 52672.5269 EELEC = -486215.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 159766.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318197.3501 EKtot = 78224.3259 EPtot = -396421.6760 BOND = 1417.8551 ANGLE = 3711.2798 DIHED = 5363.7807 1-4 NB = 1809.2346 1-4 EEL = 24550.5844 VDWAALS = 52488.2578 EELEC = -485762.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 159767.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.9951 EKtot = 77892.0659 EPtot = -396088.0610 BOND = 1425.1316 ANGLE = 3711.3301 DIHED = 5403.6762 1-4 NB = 1806.7152 1-4 EEL = 24434.8732 VDWAALS = 52403.2552 EELEC = -485273.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 159768.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318196.1011 EKtot = 77766.0095 EPtot = -395962.1106 BOND = 1400.1199 ANGLE = 3723.2150 DIHED = 5430.2618 1-4 NB = 1810.8189 1-4 EEL = 24467.0341 VDWAALS = 53086.6437 EELEC = -485880.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 159769.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318197.2559 EKtot = 78110.9448 EPtot = -396308.2007 BOND = 1420.6360 ANGLE = 3717.9906 DIHED = 5380.4878 1-4 NB = 1796.0507 1-4 EEL = 24464.3470 VDWAALS = 52657.9490 EELEC = -485745.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 159770.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318196.9072 EKtot = 78078.1971 EPtot = -396275.1043 BOND = 1409.3914 ANGLE = 3706.7312 DIHED = 5423.1854 1-4 NB = 1801.1547 1-4 EEL = 24436.7026 VDWAALS = 52019.0683 EELEC = -485071.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 159771.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318196.8604 EKtot = 78236.5228 EPtot = -396433.3833 BOND = 1408.9267 ANGLE = 3727.3864 DIHED = 5372.3936 1-4 NB = 1790.3436 1-4 EEL = 24411.4741 VDWAALS = 51851.5234 EELEC = -484995.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 159772.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -318194.3672 EKtot = 77624.7634 EPtot = -395819.1306 BOND = 1408.0261 ANGLE = 3848.6494 DIHED = 5364.3215 1-4 NB = 1797.0137 1-4 EEL = 24506.0987 VDWAALS = 52917.0486 EELEC = -485660.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 159773.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318197.3202 EKtot = 78304.0113 EPtot = -396501.3315 BOND = 1378.8309 ANGLE = 3733.3801 DIHED = 5389.5852 1-4 NB = 1796.8357 1-4 EEL = 24327.6922 VDWAALS = 52426.1921 EELEC = -485553.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 159774.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318196.5790 EKtot = 78140.2893 EPtot = -396336.8683 BOND = 1363.5438 ANGLE = 3788.0443 DIHED = 5370.4766 1-4 NB = 1794.6535 1-4 EEL = 24407.8425 VDWAALS = 52693.5185 EELEC = -485754.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 159775.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.6598 EKtot = 78058.5218 EPtot = -396255.1816 BOND = 1425.2613 ANGLE = 3688.6321 DIHED = 5393.6740 1-4 NB = 1779.1761 1-4 EEL = 24437.3405 VDWAALS = 52193.2833 EELEC = -485172.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 159776.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318195.9724 EKtot = 78003.6781 EPtot = -396199.6505 BOND = 1419.6805 ANGLE = 3810.0533 DIHED = 5400.6537 1-4 NB = 1736.4188 1-4 EEL = 24393.7674 VDWAALS = 52963.9650 EELEC = -485924.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 159777.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.7535 EKtot = 78200.0852 EPtot = -396396.8387 BOND = 1426.8779 ANGLE = 3674.3912 DIHED = 5398.4288 1-4 NB = 1796.9678 1-4 EEL = 24472.2392 VDWAALS = 52531.2361 EELEC = -485696.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 159778.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318195.6274 EKtot = 77730.8767 EPtot = -395926.5041 BOND = 1450.1603 ANGLE = 3658.0429 DIHED = 5391.2459 1-4 NB = 1772.0819 1-4 EEL = 24466.6556 VDWAALS = 52414.7124 EELEC = -485079.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 159779.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318195.6312 EKtot = 78272.2414 EPtot = -396467.8726 BOND = 1346.9684 ANGLE = 3681.1010 DIHED = 5369.7103 1-4 NB = 1811.8438 1-4 EEL = 24478.6312 VDWAALS = 52320.4459 EELEC = -485476.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 159780.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318195.9104 EKtot = 78123.2521 EPtot = -396319.1625 BOND = 1399.0596 ANGLE = 3711.5428 DIHED = 5395.8369 1-4 NB = 1795.8093 1-4 EEL = 24503.5526 VDWAALS = 52639.9535 EELEC = -485764.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 159781.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.8178 EKtot = 78058.7967 EPtot = -396254.6144 BOND = 1404.5365 ANGLE = 3731.7821 DIHED = 5367.2739 1-4 NB = 1776.4315 1-4 EEL = 24369.6666 VDWAALS = 52700.0524 EELEC = -485604.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7355E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 159782.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318194.3919 EKtot = 77719.7115 EPtot = -395914.1033 BOND = 1399.4016 ANGLE = 3755.0660 DIHED = 5393.7409 1-4 NB = 1781.7797 1-4 EEL = 24418.8283 VDWAALS = 52473.5080 EELEC = -485136.4278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 159783.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318197.0433 EKtot = 78133.9612 EPtot = -396331.0046 BOND = 1390.8655 ANGLE = 3735.8212 DIHED = 5364.7891 1-4 NB = 1812.8326 1-4 EEL = 24485.4885 VDWAALS = 52126.4906 EELEC = -485247.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 159784.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318197.0568 EKtot = 78277.3066 EPtot = -396474.3634 BOND = 1380.3127 ANGLE = 3765.5666 DIHED = 5373.4320 1-4 NB = 1770.2853 1-4 EEL = 24406.2635 VDWAALS = 52799.5471 EELEC = -485969.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3090E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 159785.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318196.8130 EKtot = 78014.3770 EPtot = -396211.1900 BOND = 1434.7821 ANGLE = 3707.0770 DIHED = 5395.7056 1-4 NB = 1758.7102 1-4 EEL = 24410.8370 VDWAALS = 52827.2062 EELEC = -485745.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 159786.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318197.6584 EKtot = 78157.8817 EPtot = -396355.5401 BOND = 1404.4645 ANGLE = 3730.1333 DIHED = 5454.3271 1-4 NB = 1809.5654 1-4 EEL = 24455.3261 VDWAALS = 52254.1094 EELEC = -485463.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 159787.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318196.8310 EKtot = 78303.7880 EPtot = -396500.6190 BOND = 1413.4926 ANGLE = 3694.6498 DIHED = 5404.8108 1-4 NB = 1818.9223 1-4 EEL = 24451.0798 VDWAALS = 52699.5574 EELEC = -485983.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 159788.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318198.7060 EKtot = 78178.3383 EPtot = -396377.0443 BOND = 1386.8624 ANGLE = 3797.2586 DIHED = 5424.4495 1-4 NB = 1811.0182 1-4 EEL = 24502.3719 VDWAALS = 52971.5722 EELEC = -486270.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 159789.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318196.8484 EKtot = 78164.7262 EPtot = -396361.5746 BOND = 1328.4838 ANGLE = 3812.9663 DIHED = 5416.1688 1-4 NB = 1777.8557 1-4 EEL = 24394.2409 VDWAALS = 52640.7302 EELEC = -485732.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 159790.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.5135 EKtot = 77969.9978 EPtot = -396167.5113 BOND = 1435.1186 ANGLE = 3768.0577 DIHED = 5440.5918 1-4 NB = 1777.0258 1-4 EEL = 24387.2556 VDWAALS = 52186.8344 EELEC = -485162.3953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 159791.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318197.1030 EKtot = 78152.0505 EPtot = -396349.1536 BOND = 1459.4816 ANGLE = 3661.6974 DIHED = 5388.6932 1-4 NB = 1771.0295 1-4 EEL = 24450.4967 VDWAALS = 52093.9443 EELEC = -485174.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 159792.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318195.8310 EKtot = 77820.5226 EPtot = -396016.3536 BOND = 1354.2941 ANGLE = 3736.3984 DIHED = 5406.9322 1-4 NB = 1773.1183 1-4 EEL = 24419.0946 VDWAALS = 52051.3831 EELEC = -484757.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 159793.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318197.3186 EKtot = 78121.1072 EPtot = -396318.4257 BOND = 1399.8205 ANGLE = 3702.8313 DIHED = 5379.2812 1-4 NB = 1788.9824 1-4 EEL = 24338.7195 VDWAALS = 51760.8440 EELEC = -484688.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 159794.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318198.1197 EKtot = 78214.8427 EPtot = -396412.9624 BOND = 1337.2747 ANGLE = 3715.1738 DIHED = 5390.8312 1-4 NB = 1786.9029 1-4 EEL = 24451.6355 VDWAALS = 52209.6580 EELEC = -485304.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 159795.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318196.2793 EKtot = 77914.6955 EPtot = -396110.9748 BOND = 1400.9774 ANGLE = 3672.6149 DIHED = 5381.4134 1-4 NB = 1814.8846 1-4 EEL = 24445.8739 VDWAALS = 52209.8049 EELEC = -485036.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 159796.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.8755 EKtot = 77994.6547 EPtot = -396191.5302 BOND = 1374.4383 ANGLE = 3674.9670 DIHED = 5391.7612 1-4 NB = 1819.5922 1-4 EEL = 24458.0050 VDWAALS = 52352.0519 EELEC = -485262.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 159797.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.6073 EKtot = 78057.3969 EPtot = -396254.0043 BOND = 1367.2551 ANGLE = 3727.2982 DIHED = 5387.2203 1-4 NB = 1791.3892 1-4 EEL = 24427.8161 VDWAALS = 52450.7486 EELEC = -485405.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 159798.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.3444 EKtot = 77969.5158 EPtot = -396166.8603 BOND = 1374.8370 ANGLE = 3745.1565 DIHED = 5464.1156 1-4 NB = 1775.3042 1-4 EEL = 24429.9624 VDWAALS = 52534.0966 EELEC = -485490.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 159799.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318197.4568 EKtot = 78097.1508 EPtot = -396294.6077 BOND = 1416.9672 ANGLE = 3679.9627 DIHED = 5367.8702 1-4 NB = 1781.1462 1-4 EEL = 24415.9931 VDWAALS = 52335.9247 EELEC = -485292.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 159800.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318195.0518 EKtot = 77959.5759 EPtot = -396154.6277 BOND = 1467.4374 ANGLE = 3656.2389 DIHED = 5366.5524 1-4 NB = 1793.1930 1-4 EEL = 24435.2383 VDWAALS = 52333.2724 EELEC = -485206.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3385E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 159800.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318197.0007 EKtot = 78086.8896 EPtot = -396283.8902 BOND = 1394.3980 ANGLE = 3707.1800 DIHED = 5398.5645 1-4 NB = 1787.0587 1-4 EEL = 24416.4250 VDWAALS = 52457.7571 EELEC = -485445.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7871E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 159800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9980 EKtot = 179.7996 EPtot = 180.1077 BOND = 30.1161 ANGLE = 48.0703 DIHED = 25.3126 1-4 NB = 19.0330 1-4 EEL = 44.4266 VDWAALS = 300.0479 EELEC = 372.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1383 Ewald error estimate: 0.4450E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10136.78 36.72 | Nonbond 16877.81 61.13 | Bond 2.95 0.01 | Angle 24.63 0.09 | Dihedral 97.63 0.35 | Shake 136.29 0.49 | RunMD 331.41 1.20 | Other 1.06 0.00 | ------------------------------ | Total 27608.56 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 897.06 3.25 | Build List 748.98 2.71 | --------------------------------- | Total 1646.04 5.96 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9140.27 33.11 | Exclude Masked 191.22 0.69 | Other 987.88 3.58 | --------------------------------- | Total 10319.37 37.38 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 317.42 1.15 | Grid Charges 246.13 0.89 | Scalar Sum 1044.43 3.78 | Gradient Sum 372.48 1.35 | FFT 2871.78 10.40 | --------------------------------- | Total 4852.24 17.58 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.48 0.17 | Image Reassign 13.11 0.05 | FFT Reassign 0.12 0.00 | ------------------------------------ | Total 59.71 0.22 | Master Setup CPU time: 1.04 seconds | Master NonSetup CPU time: 28982.05 seconds | Master Total CPU time: 28983.10 seconds 8.05 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 29077 seconds | Master Total wall time: 29078 seconds 8.08 hours