------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/22/2009 at 02:25:59 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod112.out | INPCRD: 121_1XCK_chainA_apo_prod111.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod112.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod112.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =111050.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 111051.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195675.9027 EKtot = 49841.8520 EPtot = -245517.7547 BOND = 1368.5008 ANGLE = 3731.6194 DIHED = 5392.0143 1-4 NB = 1823.1134 1-4 EEL = 24411.7891 VDWAALS = 29982.0660 EELEC = -312226.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 111052.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195674.8859 EKtot = 49827.4372 EPtot = -245502.3232 BOND = 1421.6117 ANGLE = 3604.1350 DIHED = 5429.4634 1-4 NB = 1791.7026 1-4 EEL = 24444.2997 VDWAALS = 29971.2455 EELEC = -312164.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 111053.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195675.0891 EKtot = 49798.0553 EPtot = -245473.1444 BOND = 1428.6466 ANGLE = 3644.9176 DIHED = 5407.9136 1-4 NB = 1797.8495 1-4 EEL = 24437.5514 VDWAALS = 30176.0473 EELEC = -312366.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 111054.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195674.1204 EKtot = 49742.0240 EPtot = -245416.1445 BOND = 1379.0118 ANGLE = 3658.2205 DIHED = 5377.4388 1-4 NB = 1796.5699 1-4 EEL = 24446.0221 VDWAALS = 30238.2222 EELEC = -312311.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 111055.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195674.4740 EKtot = 49652.0087 EPtot = -245326.4827 BOND = 1375.5318 ANGLE = 3689.3761 DIHED = 5415.1038 1-4 NB = 1773.6638 1-4 EEL = 24443.5666 VDWAALS = 29425.4920 EELEC = -311449.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 111056.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195674.6867 EKtot = 49740.6612 EPtot = -245415.3480 BOND = 1397.9908 ANGLE = 3638.1478 DIHED = 5401.1270 1-4 NB = 1806.4769 1-4 EEL = 24433.7402 VDWAALS = 29307.3626 EELEC = -311400.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 111057.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195673.5940 EKtot = 49763.5631 EPtot = -245437.1571 BOND = 1391.9363 ANGLE = 3751.3701 DIHED = 5408.1996 1-4 NB = 1801.7684 1-4 EEL = 24464.6401 VDWAALS = 30127.6952 EELEC = -312382.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 111058.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195673.6041 EKtot = 49991.6271 EPtot = -245665.2312 BOND = 1355.0952 ANGLE = 3755.6368 DIHED = 5386.4966 1-4 NB = 1810.7973 1-4 EEL = 24445.0277 VDWAALS = 30269.6138 EELEC = -312687.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 111059.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195674.1574 EKtot = 49795.6834 EPtot = -245469.8408 BOND = 1395.5541 ANGLE = 3776.2423 DIHED = 5385.7557 1-4 NB = 1802.7890 1-4 EEL = 24478.1993 VDWAALS = 30223.9638 EELEC = -312532.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 111060.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195676.0439 EKtot = 50196.2721 EPtot = -245872.3160 BOND = 1408.8325 ANGLE = 3697.0260 DIHED = 5371.3953 1-4 NB = 1799.3610 1-4 EEL = 24393.9308 VDWAALS = 29792.8709 EELEC = -312335.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 111061.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195675.3467 EKtot = 49717.0343 EPtot = -245392.3810 BOND = 1431.3980 ANGLE = 3749.8936 DIHED = 5425.3986 1-4 NB = 1783.4303 1-4 EEL = 24384.3696 VDWAALS = 30352.2130 EELEC = -312519.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 111062.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195674.9378 EKtot = 49795.8719 EPtot = -245470.8097 BOND = 1397.7243 ANGLE = 3744.0016 DIHED = 5387.8947 1-4 NB = 1805.9380 1-4 EEL = 24418.5359 VDWAALS = 29885.7105 EELEC = -312110.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 111063.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195676.2951 EKtot = 49882.6034 EPtot = -245558.8985 BOND = 1390.9185 ANGLE = 3577.1411 DIHED = 5469.5014 1-4 NB = 1822.2643 1-4 EEL = 24486.7619 VDWAALS = 29548.2921 EELEC = -311853.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 111064.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195675.6234 EKtot = 49887.9835 EPtot = -245563.6069 BOND = 1416.5845 ANGLE = 3792.1419 DIHED = 5420.7353 1-4 NB = 1793.3217 1-4 EEL = 24376.0758 VDWAALS = 30032.1436 EELEC = -312394.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 111065.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195674.8998 EKtot = 49855.2938 EPtot = -245530.1937 BOND = 1405.4187 ANGLE = 3761.5353 DIHED = 5421.9764 1-4 NB = 1779.6353 1-4 EEL = 24378.0231 VDWAALS = 29888.8513 EELEC = -312165.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 111066.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195673.8333 EKtot = 49748.8507 EPtot = -245422.6840 BOND = 1383.3730 ANGLE = 3729.0117 DIHED = 5349.8501 1-4 NB = 1810.4817 1-4 EEL = 24431.1325 VDWAALS = 30091.5199 EELEC = -312218.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 111067.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195674.6870 EKtot = 49798.6193 EPtot = -245473.3063 BOND = 1395.3473 ANGLE = 3709.5572 DIHED = 5455.2787 1-4 NB = 1814.6193 1-4 EEL = 24386.1428 VDWAALS = 29938.7556 EELEC = -312173.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 111068.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195675.0135 EKtot = 49947.6222 EPtot = -245622.6357 BOND = 1397.7152 ANGLE = 3601.8821 DIHED = 5404.1850 1-4 NB = 1807.3168 1-4 EEL = 24513.6972 VDWAALS = 29473.8539 EELEC = -311821.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 111069.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195676.6752 EKtot = 49669.7707 EPtot = -245346.4460 BOND = 1393.5581 ANGLE = 3676.2160 DIHED = 5376.4776 1-4 NB = 1775.1304 1-4 EEL = 24402.4552 VDWAALS = 29854.7065 EELEC = -311824.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 111070.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195676.1462 EKtot = 50170.1557 EPtot = -245846.3019 BOND = 1356.8024 ANGLE = 3698.2792 DIHED = 5352.4530 1-4 NB = 1788.0756 1-4 EEL = 24464.9916 VDWAALS = 30088.3528 EELEC = -312595.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 111071.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195674.9779 EKtot = 49791.5836 EPtot = -245466.5615 BOND = 1378.4629 ANGLE = 3637.9298 DIHED = 5389.0337 1-4 NB = 1790.9969 1-4 EEL = 24364.9261 VDWAALS = 29811.5864 EELEC = -311839.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 111072.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195674.2495 EKtot = 49858.6473 EPtot = -245532.8967 BOND = 1392.0332 ANGLE = 3758.7214 DIHED = 5370.8580 1-4 NB = 1800.8695 1-4 EEL = 24379.5091 VDWAALS = 29881.8464 EELEC = -312116.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 111073.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195675.4149 EKtot = 49688.1912 EPtot = -245363.6061 BOND = 1413.3906 ANGLE = 3693.5248 DIHED = 5448.2553 1-4 NB = 1779.2085 1-4 EEL = 24371.6749 VDWAALS = 30074.6028 EELEC = -312144.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 111074.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195676.1164 EKtot = 49922.1169 EPtot = -245598.2333 BOND = 1438.5287 ANGLE = 3687.3804 DIHED = 5413.9028 1-4 NB = 1803.2984 1-4 EEL = 24364.5017 VDWAALS = 30031.5479 EELEC = -312337.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 111075.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195676.2335 EKtot = 49879.5840 EPtot = -245555.8175 BOND = 1395.1460 ANGLE = 3758.0909 DIHED = 5408.2771 1-4 NB = 1758.3281 1-4 EEL = 24318.8334 VDWAALS = 29902.1817 EELEC = -312096.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 111076.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195677.3103 EKtot = 49824.8867 EPtot = -245502.1969 BOND = 1442.3377 ANGLE = 3632.4803 DIHED = 5445.0973 1-4 NB = 1768.1502 1-4 EEL = 24389.6252 VDWAALS = 29985.1307 EELEC = -312165.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 111077.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195675.4332 EKtot = 49857.5002 EPtot = -245532.9333 BOND = 1403.8313 ANGLE = 3691.3519 DIHED = 5382.1718 1-4 NB = 1793.5341 1-4 EEL = 24373.6019 VDWAALS = 29998.7057 EELEC = -312176.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 111078.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195674.6506 EKtot = 50041.7428 EPtot = -245716.3934 BOND = 1432.7376 ANGLE = 3765.7149 DIHED = 5383.7490 1-4 NB = 1776.0578 1-4 EEL = 24324.7019 VDWAALS = 29563.2962 EELEC = -311962.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 111079.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195675.5175 EKtot = 49944.6034 EPtot = -245620.1209 BOND = 1417.9001 ANGLE = 3660.6765 DIHED = 5411.9815 1-4 NB = 1820.3752 1-4 EEL = 24377.0441 VDWAALS = 29808.3275 EELEC = -312116.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 111080.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195675.9872 EKtot = 49838.1764 EPtot = -245514.1636 BOND = 1370.7755 ANGLE = 3776.2530 DIHED = 5422.9707 1-4 NB = 1803.3852 1-4 EEL = 24429.1428 VDWAALS = 29762.3507 EELEC = -312079.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 111081.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195675.4019 EKtot = 49965.6335 EPtot = -245641.0354 BOND = 1379.1688 ANGLE = 3727.1520 DIHED = 5423.0889 1-4 NB = 1766.6732 1-4 EEL = 24356.0534 VDWAALS = 29903.0182 EELEC = -312196.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 111082.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195675.6127 EKtot = 50067.3001 EPtot = -245742.9128 BOND = 1395.0232 ANGLE = 3673.3082 DIHED = 5391.5788 1-4 NB = 1788.9521 1-4 EEL = 24330.4841 VDWAALS = 29973.1522 EELEC = -312295.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 111083.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195675.3287 EKtot = 49933.0739 EPtot = -245608.4026 BOND = 1462.2643 ANGLE = 3580.9776 DIHED = 5410.7048 1-4 NB = 1789.6760 1-4 EEL = 24396.3476 VDWAALS = 29774.5311 EELEC = -312022.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 111084.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195675.5175 EKtot = 49830.3318 EPtot = -245505.8493 BOND = 1453.4478 ANGLE = 3678.3351 DIHED = 5356.7620 1-4 NB = 1811.1007 1-4 EEL = 24368.1816 VDWAALS = 30429.5996 EELEC = -312603.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 111085.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195674.7707 EKtot = 49845.4837 EPtot = -245520.2544 BOND = 1405.0960 ANGLE = 3728.1933 DIHED = 5369.0535 1-4 NB = 1794.3352 1-4 EEL = 24369.2934 VDWAALS = 29358.0498 EELEC = -311544.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 111086.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195674.1633 EKtot = 49737.5883 EPtot = -245411.7516 BOND = 1438.4214 ANGLE = 3663.9412 DIHED = 5404.6493 1-4 NB = 1779.0485 1-4 EEL = 24316.3601 VDWAALS = 29410.5703 EELEC = -311424.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 111087.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195673.9544 EKtot = 49935.8694 EPtot = -245609.8238 BOND = 1382.6541 ANGLE = 3741.2590 DIHED = 5366.9841 1-4 NB = 1812.3747 1-4 EEL = 24348.7340 VDWAALS = 29756.4767 EELEC = -312018.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 111088.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195675.2505 EKtot = 49726.2127 EPtot = -245401.4631 BOND = 1414.3727 ANGLE = 3807.8330 DIHED = 5382.9539 1-4 NB = 1802.4358 1-4 EEL = 24338.9983 VDWAALS = 30062.5756 EELEC = -312210.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 111089.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195674.8337 EKtot = 49640.7548 EPtot = -245315.5885 BOND = 1368.3725 ANGLE = 3616.7949 DIHED = 5410.0697 1-4 NB = 1819.2521 1-4 EEL = 24429.8927 VDWAALS = 30089.3933 EELEC = -312049.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 111090.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -195675.4775 EKtot = 49570.8105 EPtot = -245246.2880 BOND = 1426.6752 ANGLE = 3643.5223 DIHED = 5429.8251 1-4 NB = 1762.2845 1-4 EEL = 24368.2073 VDWAALS = 30095.1178 EELEC = -311971.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 111091.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195675.2569 EKtot = 49960.5731 EPtot = -245635.8300 BOND = 1419.3595 ANGLE = 3623.0375 DIHED = 5379.2842 1-4 NB = 1806.5629 1-4 EEL = 24395.1047 VDWAALS = 29788.4820 EELEC = -312047.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 111092.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195674.5160 EKtot = 49724.7457 EPtot = -245399.2618 BOND = 1400.3059 ANGLE = 3686.9750 DIHED = 5394.0040 1-4 NB = 1780.2427 1-4 EEL = 24440.0640 VDWAALS = 29577.0472 EELEC = -311677.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 111093.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195676.4627 EKtot = 49915.1976 EPtot = -245591.6604 BOND = 1419.6817 ANGLE = 3651.9339 DIHED = 5367.3186 1-4 NB = 1739.5299 1-4 EEL = 24384.0940 VDWAALS = 29963.9369 EELEC = -312118.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 111094.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195674.8281 EKtot = 49854.9520 EPtot = -245529.7800 BOND = 1374.8433 ANGLE = 3666.0776 DIHED = 5389.7667 1-4 NB = 1807.8863 1-4 EEL = 24366.3635 VDWAALS = 30300.2202 EELEC = -312434.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 111095.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195675.4514 EKtot = 49792.4636 EPtot = -245467.9151 BOND = 1413.2994 ANGLE = 3738.8153 DIHED = 5396.4435 1-4 NB = 1792.7650 1-4 EEL = 24348.0071 VDWAALS = 30013.8895 EELEC = -312171.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 111096.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195677.3853 EKtot = 50001.0291 EPtot = -245678.4144 BOND = 1395.1281 ANGLE = 3646.6862 DIHED = 5399.4890 1-4 NB = 1820.5497 1-4 EEL = 24416.7597 VDWAALS = 29871.3258 EELEC = -312228.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 111097.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195676.2372 EKtot = 49910.1207 EPtot = -245586.3579 BOND = 1434.8333 ANGLE = 3687.3837 DIHED = 5414.4117 1-4 NB = 1792.3645 1-4 EEL = 24378.2238 VDWAALS = 29857.4266 EELEC = -312151.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 111098.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195674.7933 EKtot = 49685.7441 EPtot = -245360.5374 BOND = 1357.9068 ANGLE = 3725.9546 DIHED = 5411.0069 1-4 NB = 1828.6551 1-4 EEL = 24429.6682 VDWAALS = 29684.0589 EELEC = -311797.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 111099.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195675.0773 EKtot = 49819.8354 EPtot = -245494.9127 BOND = 1397.0650 ANGLE = 3725.6200 DIHED = 5400.8900 1-4 NB = 1787.7026 1-4 EEL = 24420.2325 VDWAALS = 30100.8223 EELEC = -312327.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 111100.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195675.2763 EKtot = 49924.9584 EPtot = -245600.2347 BOND = 1371.0487 ANGLE = 3698.4287 DIHED = 5378.5257 1-4 NB = 1767.8348 1-4 EEL = 24323.9765 VDWAALS = 30054.8247 EELEC = -312194.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 111101.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195677.2330 EKtot = 49737.1465 EPtot = -245414.3795 BOND = 1376.6093 ANGLE = 3646.9746 DIHED = 5411.8880 1-4 NB = 1803.5853 1-4 EEL = 24417.7562 VDWAALS = 29738.1371 EELEC = -311809.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 111102.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195675.9134 EKtot = 50145.6078 EPtot = -245821.5212 BOND = 1370.2033 ANGLE = 3745.0867 DIHED = 5376.3916 1-4 NB = 1774.3768 1-4 EEL = 24408.8527 VDWAALS = 29779.1257 EELEC = -312275.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 111103.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195676.0549 EKtot = 49804.0891 EPtot = -245480.1440 BOND = 1384.1315 ANGLE = 3704.7442 DIHED = 5376.6308 1-4 NB = 1778.8117 1-4 EEL = 24385.5141 VDWAALS = 29902.7749 EELEC = -312012.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 111104.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -195675.0876 EKtot = 49607.6952 EPtot = -245282.7829 BOND = 1386.4008 ANGLE = 3628.9286 DIHED = 5404.6228 1-4 NB = 1796.3032 1-4 EEL = 24430.8655 VDWAALS = 29629.0767 EELEC = -311558.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 111105.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195674.5516 EKtot = 49687.9750 EPtot = -245362.5266 BOND = 1358.5558 ANGLE = 3772.9806 DIHED = 5376.1549 1-4 NB = 1775.3267 1-4 EEL = 24367.6702 VDWAALS = 29828.2117 EELEC = -311841.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 111106.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195675.1036 EKtot = 49767.1201 EPtot = -245442.2238 BOND = 1398.3901 ANGLE = 3662.0370 DIHED = 5381.6943 1-4 NB = 1802.3225 1-4 EEL = 24428.6437 VDWAALS = 29902.8824 EELEC = -312018.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 111107.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195674.8476 EKtot = 49617.1692 EPtot = -245292.0169 BOND = 1438.1475 ANGLE = 3639.2008 DIHED = 5403.1435 1-4 NB = 1782.2415 1-4 EEL = 24371.6456 VDWAALS = 29545.3435 EELEC = -311471.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 111108.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195675.4821 EKtot = 49705.0356 EPtot = -245380.5177 BOND = 1356.8184 ANGLE = 3604.9294 DIHED = 5426.2563 1-4 NB = 1783.2837 1-4 EEL = 24434.9010 VDWAALS = 29967.1891 EELEC = -311953.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 111109.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -195674.7527 EKtot = 49572.5159 EPtot = -245247.2686 BOND = 1377.7380 ANGLE = 3661.6199 DIHED = 5418.5188 1-4 NB = 1779.4322 1-4 EEL = 24419.8283 VDWAALS = 30076.9527 EELEC = -311981.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 111110.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195675.9703 EKtot = 49963.2374 EPtot = -245639.2077 BOND = 1355.4444 ANGLE = 3705.6935 DIHED = 5382.0200 1-4 NB = 1779.5983 1-4 EEL = 24375.5572 VDWAALS = 29996.1203 EELEC = -312233.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 111111.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195676.1926 EKtot = 49806.9518 EPtot = -245483.1443 BOND = 1359.3037 ANGLE = 3698.0429 DIHED = 5415.4778 1-4 NB = 1803.3680 1-4 EEL = 24386.7273 VDWAALS = 30000.2052 EELEC = -312146.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 111112.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195675.9143 EKtot = 49885.2520 EPtot = -245561.1664 BOND = 1389.3828 ANGLE = 3661.0863 DIHED = 5409.6177 1-4 NB = 1753.7009 1-4 EEL = 24423.8632 VDWAALS = 29759.6151 EELEC = -311958.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 111113.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195673.6501 EKtot = 49764.1927 EPtot = -245437.8428 BOND = 1388.5118 ANGLE = 3702.3387 DIHED = 5392.7769 1-4 NB = 1813.6414 1-4 EEL = 24479.1770 VDWAALS = 29821.6923 EELEC = -312035.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 111114.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195675.9185 EKtot = 49951.1106 EPtot = -245627.0292 BOND = 1429.1200 ANGLE = 3685.1567 DIHED = 5380.0911 1-4 NB = 1761.2682 1-4 EEL = 24321.2784 VDWAALS = 30200.3304 EELEC = -312404.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 111115.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195675.6154 EKtot = 49854.4021 EPtot = -245530.0175 BOND = 1383.8306 ANGLE = 3669.4237 DIHED = 5400.5454 1-4 NB = 1817.7261 1-4 EEL = 24408.4245 VDWAALS = 30136.6897 EELEC = -312346.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 111116.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195674.1649 EKtot = 49762.0544 EPtot = -245436.2193 BOND = 1330.6251 ANGLE = 3675.4684 DIHED = 5399.3583 1-4 NB = 1812.0905 1-4 EEL = 24447.5522 VDWAALS = 30376.8504 EELEC = -312478.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 111117.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195675.7913 EKtot = 49997.1825 EPtot = -245672.9738 BOND = 1352.4499 ANGLE = 3711.7366 DIHED = 5383.9574 1-4 NB = 1792.7699 1-4 EEL = 24376.1700 VDWAALS = 30045.8489 EELEC = -312335.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 111118.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195675.5255 EKtot = 49958.5652 EPtot = -245634.0907 BOND = 1404.7180 ANGLE = 3708.1776 DIHED = 5402.6819 1-4 NB = 1759.4039 1-4 EEL = 24454.3732 VDWAALS = 29784.3933 EELEC = -312147.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 111119.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195675.6456 EKtot = 49918.2209 EPtot = -245593.8665 BOND = 1425.3655 ANGLE = 3730.1303 DIHED = 5386.1588 1-4 NB = 1762.4340 1-4 EEL = 24405.5103 VDWAALS = 29812.1814 EELEC = -312115.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 111120.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195674.7481 EKtot = 49739.3586 EPtot = -245414.1067 BOND = 1416.3758 ANGLE = 3707.0236 DIHED = 5379.6914 1-4 NB = 1800.9127 1-4 EEL = 24435.4992 VDWAALS = 30087.2241 EELEC = -312240.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 111121.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195675.2371 EKtot = 49725.1477 EPtot = -245400.3848 BOND = 1373.7749 ANGLE = 3765.5284 DIHED = 5389.8859 1-4 NB = 1795.2823 1-4 EEL = 24409.8979 VDWAALS = 29498.9891 EELEC = -311633.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 111122.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195675.1958 EKtot = 49728.8046 EPtot = -245404.0004 BOND = 1402.7868 ANGLE = 3678.2071 DIHED = 5366.8510 1-4 NB = 1812.5998 1-4 EEL = 24436.2813 VDWAALS = 29728.1693 EELEC = -311828.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 111123.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195674.2299 EKtot = 50043.5054 EPtot = -245717.7353 BOND = 1416.8237 ANGLE = 3782.7838 DIHED = 5407.8960 1-4 NB = 1758.2211 1-4 EEL = 24349.6230 VDWAALS = 29880.8123 EELEC = -312313.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 111124.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -195674.6497 EKtot = 49588.1830 EPtot = -245262.8327 BOND = 1410.9116 ANGLE = 3758.5365 DIHED = 5414.2517 1-4 NB = 1780.8176 1-4 EEL = 24363.5278 VDWAALS = 30071.8069 EELEC = -312062.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 111125.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195675.9607 EKtot = 50026.6012 EPtot = -245702.5618 BOND = 1469.5890 ANGLE = 3679.4239 DIHED = 5381.3424 1-4 NB = 1764.2190 1-4 EEL = 24337.1739 VDWAALS = 30135.5502 EELEC = -312469.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 111126.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195674.7977 EKtot = 49880.4694 EPtot = -245555.2671 BOND = 1428.5152 ANGLE = 3690.7118 DIHED = 5438.9868 1-4 NB = 1789.1524 1-4 EEL = 24393.0042 VDWAALS = 29854.3152 EELEC = -312149.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 111127.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195674.3653 EKtot = 49739.3547 EPtot = -245413.7200 BOND = 1410.9167 ANGLE = 3725.5688 DIHED = 5415.4668 1-4 NB = 1816.1410 1-4 EEL = 24348.1616 VDWAALS = 29689.6890 EELEC = -311819.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 111128.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195677.2551 EKtot = 49917.2096 EPtot = -245594.4646 BOND = 1375.9729 ANGLE = 3689.3514 DIHED = 5391.7101 1-4 NB = 1800.6280 1-4 EEL = 24352.6415 VDWAALS = 29887.2571 EELEC = -312092.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 111129.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195675.3452 EKtot = 49694.7429 EPtot = -245370.0881 BOND = 1413.0106 ANGLE = 3735.2295 DIHED = 5409.4567 1-4 NB = 1778.2669 1-4 EEL = 24315.3029 VDWAALS = 29630.1266 EELEC = -311651.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 111130.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195674.6863 EKtot = 49686.3305 EPtot = -245361.0168 BOND = 1427.6069 ANGLE = 3737.9835 DIHED = 5399.1957 1-4 NB = 1785.4188 1-4 EEL = 24388.9776 VDWAALS = 30093.7493 EELEC = -312193.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 111131.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195675.5244 EKtot = 50123.5670 EPtot = -245799.0913 BOND = 1403.0104 ANGLE = 3652.1816 DIHED = 5391.7813 1-4 NB = 1795.6749 1-4 EEL = 24420.3023 VDWAALS = 29311.6416 EELEC = -311773.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 111132.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195675.5693 EKtot = 49745.9075 EPtot = -245421.4768 BOND = 1412.3386 ANGLE = 3722.0353 DIHED = 5408.3404 1-4 NB = 1785.9450 1-4 EEL = 24419.8519 VDWAALS = 29424.3156 EELEC = -311594.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 111133.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195675.1382 EKtot = 49706.8105 EPtot = -245381.9487 BOND = 1396.6885 ANGLE = 3760.2010 DIHED = 5420.4900 1-4 NB = 1806.2687 1-4 EEL = 24358.4336 VDWAALS = 30146.4860 EELEC = -312270.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 111134.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195673.7724 EKtot = 49855.6128 EPtot = -245529.3852 BOND = 1459.6110 ANGLE = 3683.5437 DIHED = 5423.3848 1-4 NB = 1784.8232 1-4 EEL = 24421.3218 VDWAALS = 29967.6184 EELEC = -312269.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 111135.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195675.1559 EKtot = 49921.8734 EPtot = -245597.0293 BOND = 1394.3707 ANGLE = 3653.6319 DIHED = 5371.8000 1-4 NB = 1808.9488 1-4 EEL = 24398.9792 VDWAALS = 30163.8525 EELEC = -312388.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 111136.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195674.5791 EKtot = 49847.9641 EPtot = -245522.5433 BOND = 1465.5542 ANGLE = 3705.2509 DIHED = 5373.9372 1-4 NB = 1763.4490 1-4 EEL = 24298.6090 VDWAALS = 29392.9986 EELEC = -311522.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 111137.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195675.3087 EKtot = 49888.4644 EPtot = -245563.7731 BOND = 1396.4285 ANGLE = 3637.3208 DIHED = 5424.7581 1-4 NB = 1806.8131 1-4 EEL = 24364.8311 VDWAALS = 30091.5188 EELEC = -312285.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 111138.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195676.2512 EKtot = 49840.6768 EPtot = -245516.9280 BOND = 1406.7669 ANGLE = 3711.8662 DIHED = 5366.6898 1-4 NB = 1814.2418 1-4 EEL = 24430.4667 VDWAALS = 29574.4951 EELEC = -311821.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 111139.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195675.4818 EKtot = 49810.2743 EPtot = -245485.7561 BOND = 1442.1426 ANGLE = 3696.1718 DIHED = 5433.2595 1-4 NB = 1795.5615 1-4 EEL = 24390.9534 VDWAALS = 30351.9422 EELEC = -312595.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 111140.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195674.1733 EKtot = 49853.1758 EPtot = -245527.3491 BOND = 1414.1447 ANGLE = 3645.5419 DIHED = 5363.7467 1-4 NB = 1785.9767 1-4 EEL = 24324.0034 VDWAALS = 30199.9150 EELEC = -312260.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 111141.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195675.5834 EKtot = 49741.8046 EPtot = -245417.3880 BOND = 1396.0113 ANGLE = 3678.3358 DIHED = 5396.6887 1-4 NB = 1777.9514 1-4 EEL = 24350.7925 VDWAALS = 29797.2014 EELEC = -311814.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 111142.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195674.6780 EKtot = 50127.1345 EPtot = -245801.8125 BOND = 1393.5901 ANGLE = 3641.9304 DIHED = 5372.7489 1-4 NB = 1806.2608 1-4 EEL = 24424.8953 VDWAALS = 29886.5322 EELEC = -312327.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 111143.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195675.0752 EKtot = 49924.6286 EPtot = -245599.7038 BOND = 1364.9821 ANGLE = 3673.8159 DIHED = 5368.6116 1-4 NB = 1746.4269 1-4 EEL = 24346.8155 VDWAALS = 29722.3992 EELEC = -311822.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 111144.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195675.0696 EKtot = 49823.1867 EPtot = -245498.2563 BOND = 1334.0862 ANGLE = 3685.0055 DIHED = 5433.6229 1-4 NB = 1796.8397 1-4 EEL = 24398.6020 VDWAALS = 29686.1109 EELEC = -311832.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 111145.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195675.3287 EKtot = 49832.5457 EPtot = -245507.8743 BOND = 1414.0218 ANGLE = 3676.5285 DIHED = 5371.5950 1-4 NB = 1810.4316 1-4 EEL = 24419.0879 VDWAALS = 30051.9883 EELEC = -312251.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 111146.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195675.5309 EKtot = 50134.8206 EPtot = -245810.3515 BOND = 1384.2350 ANGLE = 3735.8779 DIHED = 5380.4037 1-4 NB = 1787.7441 1-4 EEL = 24444.3925 VDWAALS = 29613.7141 EELEC = -312156.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 111147.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195674.7974 EKtot = 49739.2514 EPtot = -245414.0487 BOND = 1425.0180 ANGLE = 3705.6703 DIHED = 5337.0681 1-4 NB = 1786.9307 1-4 EEL = 24453.0477 VDWAALS = 29747.6474 EELEC = -311869.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 111148.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195675.8881 EKtot = 49964.9416 EPtot = -245640.8297 BOND = 1401.9080 ANGLE = 3703.1311 DIHED = 5383.4761 1-4 NB = 1778.1802 1-4 EEL = 24385.4667 VDWAALS = 29647.1640 EELEC = -311940.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 111149.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -195677.9937 EKtot = 50231.5664 EPtot = -245909.5600 BOND = 1354.8137 ANGLE = 3590.3021 DIHED = 5361.3309 1-4 NB = 1843.9231 1-4 EEL = 24423.6589 VDWAALS = 29862.0680 EELEC = -312345.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 111150.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195674.2730 EKtot = 49676.1879 EPtot = -245350.4608 BOND = 1383.6087 ANGLE = 3690.1133 DIHED = 5358.7104 1-4 NB = 1790.2947 1-4 EEL = 24385.6199 VDWAALS = 30155.2828 EELEC = -312114.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 111151.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195673.6812 EKtot = 49709.8108 EPtot = -245383.4920 BOND = 1374.6089 ANGLE = 3783.8558 DIHED = 5435.9590 1-4 NB = 1787.5536 1-4 EEL = 24380.3316 VDWAALS = 29966.1908 EELEC = -312111.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 111152.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195674.4732 EKtot = 50054.9981 EPtot = -245729.4713 BOND = 1371.2209 ANGLE = 3792.1335 DIHED = 5404.6556 1-4 NB = 1776.0691 1-4 EEL = 24307.3221 VDWAALS = 29880.0364 EELEC = -312260.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 111153.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195674.4843 EKtot = 49616.9778 EPtot = -245291.4621 BOND = 1406.5484 ANGLE = 3725.2493 DIHED = 5378.7921 1-4 NB = 1772.4156 1-4 EEL = 24357.3238 VDWAALS = 30132.9864 EELEC = -312064.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 111154.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195674.0132 EKtot = 49737.0073 EPtot = -245411.0205 BOND = 1445.8543 ANGLE = 3695.2347 DIHED = 5427.6204 1-4 NB = 1749.6856 1-4 EEL = 24331.8721 VDWAALS = 30152.6650 EELEC = -312213.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 111155.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195674.9008 EKtot = 49832.5096 EPtot = -245507.4103 BOND = 1370.1887 ANGLE = 3713.1055 DIHED = 5401.1039 1-4 NB = 1812.0573 1-4 EEL = 24488.3052 VDWAALS = 29829.7136 EELEC = -312121.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 111156.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195673.9066 EKtot = 49799.2613 EPtot = -245473.1679 BOND = 1435.8955 ANGLE = 3656.0474 DIHED = 5389.2324 1-4 NB = 1808.3895 1-4 EEL = 24449.9991 VDWAALS = 29650.2724 EELEC = -311863.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 111157.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195676.7791 EKtot = 49855.3657 EPtot = -245532.1448 BOND = 1399.7533 ANGLE = 3669.7380 DIHED = 5385.2056 1-4 NB = 1807.5029 1-4 EEL = 24436.7908 VDWAALS = 29515.5842 EELEC = -311746.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 111158.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195675.3310 EKtot = 49872.4720 EPtot = -245547.8030 BOND = 1381.6474 ANGLE = 3706.3411 DIHED = 5345.5784 1-4 NB = 1779.2851 1-4 EEL = 24502.6975 VDWAALS = 29677.3339 EELEC = -311940.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 111159.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195673.6214 EKtot = 49932.8649 EPtot = -245606.4863 BOND = 1409.7836 ANGLE = 3611.9983 DIHED = 5351.6723 1-4 NB = 1768.9200 1-4 EEL = 24404.9760 VDWAALS = 29862.8291 EELEC = -312016.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 111160.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195675.2296 EKtot = 49668.3329 EPtot = -245343.5625 BOND = 1409.9639 ANGLE = 3652.6617 DIHED = 5402.4438 1-4 NB = 1766.7002 1-4 EEL = 24404.2866 VDWAALS = 30295.2074 EELEC = -312274.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 111161.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195675.9039 EKtot = 50127.7550 EPtot = -245803.6588 BOND = 1359.4681 ANGLE = 3696.8229 DIHED = 5386.6415 1-4 NB = 1823.7159 1-4 EEL = 24461.3689 VDWAALS = 29750.3991 EELEC = -312282.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 111162.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195675.5151 EKtot = 49840.0710 EPtot = -245515.5861 BOND = 1430.4578 ANGLE = 3692.3435 DIHED = 5345.7703 1-4 NB = 1795.3382 1-4 EEL = 24421.8793 VDWAALS = 29551.4278 EELEC = -311752.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 111163.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195675.2493 EKtot = 49594.9500 EPtot = -245270.1993 BOND = 1387.4483 ANGLE = 3720.2270 DIHED = 5394.6236 1-4 NB = 1811.0694 1-4 EEL = 24434.6673 VDWAALS = 29903.0156 EELEC = -311921.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 111164.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195675.2786 EKtot = 49900.5668 EPtot = -245575.8454 BOND = 1364.4110 ANGLE = 3727.0919 DIHED = 5441.1377 1-4 NB = 1792.8859 1-4 EEL = 24398.6827 VDWAALS = 30294.7098 EELEC = -312594.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 111165.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195674.9788 EKtot = 49910.2930 EPtot = -245585.2718 BOND = 1398.5009 ANGLE = 3743.3462 DIHED = 5442.9946 1-4 NB = 1822.0280 1-4 EEL = 24428.8677 VDWAALS = 30070.6241 EELEC = -312491.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 111166.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195675.0981 EKtot = 49790.1657 EPtot = -245465.2639 BOND = 1428.9175 ANGLE = 3720.4705 DIHED = 5386.2525 1-4 NB = 1788.3195 1-4 EEL = 24474.3775 VDWAALS = 29790.8866 EELEC = -312054.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 111167.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195674.2156 EKtot = 49898.9187 EPtot = -245573.1343 BOND = 1394.4296 ANGLE = 3784.8370 DIHED = 5395.9177 1-4 NB = 1780.5166 1-4 EEL = 24317.0699 VDWAALS = 29604.4711 EELEC = -311850.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 111168.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195675.5190 EKtot = 49972.8233 EPtot = -245648.3423 BOND = 1381.6002 ANGLE = 3709.4980 DIHED = 5371.5225 1-4 NB = 1788.7636 1-4 EEL = 24437.5643 VDWAALS = 30223.1354 EELEC = -312560.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 111169.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195674.5613 EKtot = 49920.1732 EPtot = -245594.7346 BOND = 1395.8415 ANGLE = 3701.0231 DIHED = 5364.5051 1-4 NB = 1788.9898 1-4 EEL = 24489.3045 VDWAALS = 30149.3160 EELEC = -312483.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 111170.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195675.3811 EKtot = 50069.5316 EPtot = -245744.9127 BOND = 1408.6545 ANGLE = 3728.1357 DIHED = 5412.7667 1-4 NB = 1812.8816 1-4 EEL = 24401.8475 VDWAALS = 30012.9023 EELEC = -312522.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 111171.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195674.1603 EKtot = 49747.1209 EPtot = -245421.2813 BOND = 1429.4672 ANGLE = 3766.5284 DIHED = 5434.1746 1-4 NB = 1781.4694 1-4 EEL = 24377.2001 VDWAALS = 29475.3545 EELEC = -311685.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 111172.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195675.8153 EKtot = 49817.5467 EPtot = -245493.3620 BOND = 1403.7950 ANGLE = 3709.3406 DIHED = 5376.0688 1-4 NB = 1762.9574 1-4 EEL = 24338.6477 VDWAALS = 30250.1598 EELEC = -312334.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 111173.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195674.9556 EKtot = 49841.4073 EPtot = -245516.3629 BOND = 1410.8787 ANGLE = 3745.9748 DIHED = 5373.1767 1-4 NB = 1806.6481 1-4 EEL = 24397.1231 VDWAALS = 29950.1747 EELEC = -312200.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 111174.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195677.2043 EKtot = 49889.0496 EPtot = -245566.2539 BOND = 1363.6525 ANGLE = 3653.4333 DIHED = 5399.0451 1-4 NB = 1808.6450 1-4 EEL = 24447.1410 VDWAALS = 29821.0658 EELEC = -312059.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 111175.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195676.5771 EKtot = 49726.5217 EPtot = -245403.0989 BOND = 1370.1477 ANGLE = 3745.3249 DIHED = 5376.6271 1-4 NB = 1779.4645 1-4 EEL = 24388.9590 VDWAALS = 29599.3542 EELEC = -311662.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 111176.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195675.5536 EKtot = 49871.9955 EPtot = -245547.5491 BOND = 1402.8031 ANGLE = 3716.2658 DIHED = 5418.5039 1-4 NB = 1795.3848 1-4 EEL = 24404.2364 VDWAALS = 30013.7572 EELEC = -312298.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 111177.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195675.2733 EKtot = 49788.1172 EPtot = -245463.3905 BOND = 1432.9220 ANGLE = 3727.8380 DIHED = 5405.9405 1-4 NB = 1770.1998 1-4 EEL = 24342.4253 VDWAALS = 29682.3917 EELEC = -311825.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 111178.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195675.3493 EKtot = 49686.5578 EPtot = -245361.9071 BOND = 1379.8467 ANGLE = 3675.8260 DIHED = 5448.9039 1-4 NB = 1800.0270 1-4 EEL = 24459.9587 VDWAALS = 29989.3866 EELEC = -312115.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 111179.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195673.7467 EKtot = 49691.2463 EPtot = -245364.9930 BOND = 1484.6390 ANGLE = 3638.4996 DIHED = 5395.1589 1-4 NB = 1787.9076 1-4 EEL = 24443.1926 VDWAALS = 29779.7580 EELEC = -311894.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 111180.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195674.4955 EKtot = 50124.0272 EPtot = -245798.5227 BOND = 1395.2335 ANGLE = 3616.2583 DIHED = 5391.7958 1-4 NB = 1777.2149 1-4 EEL = 24427.4850 VDWAALS = 30324.3781 EELEC = -312730.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 111181.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -195674.9270 EKtot = 50153.6743 EPtot = -245828.6013 BOND = 1380.1391 ANGLE = 3665.8801 DIHED = 5444.2368 1-4 NB = 1766.9574 1-4 EEL = 24359.6311 VDWAALS = 30398.0794 EELEC = -312843.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 111182.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195675.8851 EKtot = 50031.1030 EPtot = -245706.9881 BOND = 1390.9426 ANGLE = 3628.3436 DIHED = 5398.4263 1-4 NB = 1813.4547 1-4 EEL = 24473.8224 VDWAALS = 29675.8495 EELEC = -312087.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 111183.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -195674.7431 EKtot = 49520.8195 EPtot = -245195.5627 BOND = 1410.4032 ANGLE = 3702.3510 DIHED = 5410.2683 1-4 NB = 1794.3561 1-4 EEL = 24431.7766 VDWAALS = 29594.9790 EELEC = -311539.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 111184.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195675.0504 EKtot = 49626.9125 EPtot = -245301.9629 BOND = 1404.6628 ANGLE = 3714.2869 DIHED = 5376.6420 1-4 NB = 1773.3857 1-4 EEL = 24380.1149 VDWAALS = 29861.2940 EELEC = -311812.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 111185.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195673.9734 EKtot = 49594.2076 EPtot = -245268.1810 BOND = 1379.8694 ANGLE = 3765.9872 DIHED = 5383.4985 1-4 NB = 1801.6997 1-4 EEL = 24418.8903 VDWAALS = 30049.6911 EELEC = -312067.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 111186.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195676.2818 EKtot = 49812.2038 EPtot = -245488.4855 BOND = 1373.1554 ANGLE = 3761.0890 DIHED = 5354.0582 1-4 NB = 1769.8349 1-4 EEL = 24414.8292 VDWAALS = 30151.6317 EELEC = -312313.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 111187.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195675.0101 EKtot = 49832.6391 EPtot = -245507.6492 BOND = 1469.2868 ANGLE = 3655.2066 DIHED = 5347.1783 1-4 NB = 1736.0032 1-4 EEL = 24405.0581 VDWAALS = 29663.6447 EELEC = -311784.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 111188.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195675.3969 EKtot = 49742.2332 EPtot = -245417.6301 BOND = 1380.3693 ANGLE = 3656.4641 DIHED = 5359.9649 1-4 NB = 1828.3886 1-4 EEL = 24481.2828 VDWAALS = 29934.5251 EELEC = -312058.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 111189.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195675.7507 EKtot = 49669.5459 EPtot = -245345.2966 BOND = 1315.8857 ANGLE = 3677.0954 DIHED = 5388.8314 1-4 NB = 1827.7062 1-4 EEL = 24526.3671 VDWAALS = 29526.3533 EELEC = -311607.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 111190.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195675.1322 EKtot = 50079.8637 EPtot = -245754.9959 BOND = 1377.7330 ANGLE = 3797.6782 DIHED = 5405.5642 1-4 NB = 1777.8360 1-4 EEL = 24393.4102 VDWAALS = 29852.6023 EELEC = -312359.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 111191.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195674.7843 EKtot = 49769.0657 EPtot = -245443.8501 BOND = 1412.4788 ANGLE = 3782.2830 DIHED = 5341.9106 1-4 NB = 1787.8140 1-4 EEL = 24429.0785 VDWAALS = 30073.4348 EELEC = -312270.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 111192.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195674.6031 EKtot = 49762.6189 EPtot = -245437.2220 BOND = 1352.3060 ANGLE = 3814.1869 DIHED = 5391.8127 1-4 NB = 1789.8923 1-4 EEL = 24378.0414 VDWAALS = 30211.6058 EELEC = -312375.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 111193.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195678.1895 EKtot = 50018.3355 EPtot = -245696.5250 BOND = 1331.0601 ANGLE = 3691.6605 DIHED = 5407.1869 1-4 NB = 1805.3630 1-4 EEL = 24484.3614 VDWAALS = 29711.9210 EELEC = -312128.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 111194.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195674.5909 EKtot = 49903.0755 EPtot = -245577.6664 BOND = 1442.8495 ANGLE = 3646.6817 DIHED = 5412.1195 1-4 NB = 1757.1256 1-4 EEL = 24400.9942 VDWAALS = 30081.4155 EELEC = -312318.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 111195.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195674.7314 EKtot = 49744.7350 EPtot = -245419.4664 BOND = 1410.8996 ANGLE = 3700.8125 DIHED = 5409.9390 1-4 NB = 1802.0219 1-4 EEL = 24481.5204 VDWAALS = 29724.4305 EELEC = -311949.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 111196.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195675.1028 EKtot = 49941.4690 EPtot = -245616.5718 BOND = 1425.4446 ANGLE = 3711.5721 DIHED = 5398.0393 1-4 NB = 1802.6115 1-4 EEL = 24361.5841 VDWAALS = 30082.5007 EELEC = -312398.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 111197.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195674.2153 EKtot = 49787.5862 EPtot = -245461.8015 BOND = 1375.3241 ANGLE = 3702.9113 DIHED = 5396.1196 1-4 NB = 1827.7695 1-4 EEL = 24393.6300 VDWAALS = 29848.8944 EELEC = -312006.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 111198.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195676.5921 EKtot = 50043.8828 EPtot = -245720.4749 BOND = 1419.4182 ANGLE = 3648.1489 DIHED = 5399.8310 1-4 NB = 1808.3108 1-4 EEL = 24453.5802 VDWAALS = 29976.7347 EELEC = -312426.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 111199.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195674.4353 EKtot = 49887.9395 EPtot = -245562.3747 BOND = 1349.7408 ANGLE = 3636.1664 DIHED = 5398.0655 1-4 NB = 1781.4552 1-4 EEL = 24386.3270 VDWAALS = 29859.8076 EELEC = -311973.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 111200.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -195673.4704 EKtot = 49540.0482 EPtot = -245213.5186 BOND = 1375.5708 ANGLE = 3751.6139 DIHED = 5385.9320 1-4 NB = 1780.1193 1-4 EEL = 24434.6518 VDWAALS = 29968.5053 EELEC = -311909.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 111201.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195674.0723 EKtot = 49870.8365 EPtot = -245544.9088 BOND = 1389.7022 ANGLE = 3685.6319 DIHED = 5402.2652 1-4 NB = 1784.0298 1-4 EEL = 24437.2166 VDWAALS = 30137.6915 EELEC = -312381.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 111202.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195674.5696 EKtot = 49855.6190 EPtot = -245530.1885 BOND = 1434.3725 ANGLE = 3683.7757 DIHED = 5386.7785 1-4 NB = 1785.8366 1-4 EEL = 24383.9420 VDWAALS = 29954.7480 EELEC = -312159.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 111203.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -195674.5592 EKtot = 49518.8948 EPtot = -245193.4540 BOND = 1380.8363 ANGLE = 3721.4533 DIHED = 5445.0460 1-4 NB = 1803.5613 1-4 EEL = 24415.3605 VDWAALS = 29771.0308 EELEC = -311730.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 111204.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195675.8138 EKtot = 49983.4269 EPtot = -245659.2406 BOND = 1419.9216 ANGLE = 3578.6733 DIHED = 5385.7544 1-4 NB = 1792.1985 1-4 EEL = 24429.8873 VDWAALS = 29739.8165 EELEC = -312005.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 111205.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195674.4607 EKtot = 49657.1880 EPtot = -245331.6487 BOND = 1390.7077 ANGLE = 3703.7857 DIHED = 5393.7646 1-4 NB = 1784.4650 1-4 EEL = 24439.3776 VDWAALS = 29876.2813 EELEC = -311920.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 111206.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195676.3298 EKtot = 49815.3928 EPtot = -245491.7226 BOND = 1381.7064 ANGLE = 3628.6644 DIHED = 5405.2816 1-4 NB = 1774.1192 1-4 EEL = 24350.7454 VDWAALS = 29742.9355 EELEC = -311775.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 111207.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195673.4922 EKtot = 49751.8067 EPtot = -245425.2989 BOND = 1410.1584 ANGLE = 3671.7971 DIHED = 5405.7799 1-4 NB = 1757.1211 1-4 EEL = 24380.5709 VDWAALS = 29737.0821 EELEC = -311787.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 111208.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195674.9076 EKtot = 49720.2917 EPtot = -245395.1993 BOND = 1422.3123 ANGLE = 3699.9250 DIHED = 5423.6579 1-4 NB = 1779.0818 1-4 EEL = 24397.0719 VDWAALS = 29635.6994 EELEC = -311752.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 111209.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195675.3673 EKtot = 49843.8410 EPtot = -245519.2084 BOND = 1372.2921 ANGLE = 3637.4482 DIHED = 5358.8209 1-4 NB = 1805.9708 1-4 EEL = 24432.1471 VDWAALS = 29616.6727 EELEC = -311742.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 111210.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195675.2424 EKtot = 49687.8191 EPtot = -245363.0615 BOND = 1359.7902 ANGLE = 3827.1576 DIHED = 5393.6922 1-4 NB = 1778.5317 1-4 EEL = 24421.2026 VDWAALS = 29628.7222 EELEC = -311772.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 111211.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195675.8060 EKtot = 49925.8549 EPtot = -245601.6609 BOND = 1395.1257 ANGLE = 3680.9938 DIHED = 5371.8716 1-4 NB = 1774.6351 1-4 EEL = 24382.9755 VDWAALS = 29604.9122 EELEC = -311812.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 111212.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195676.0091 EKtot = 49812.7741 EPtot = -245488.7833 BOND = 1415.3056 ANGLE = 3682.0778 DIHED = 5364.5584 1-4 NB = 1827.6086 1-4 EEL = 24389.0869 VDWAALS = 30088.3893 EELEC = -312255.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 111213.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195677.6139 EKtot = 49935.0494 EPtot = -245612.6633 BOND = 1435.4338 ANGLE = 3612.4768 DIHED = 5437.8271 1-4 NB = 1802.0693 1-4 EEL = 24371.7068 VDWAALS = 30067.3947 EELEC = -312339.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 111214.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195673.8644 EKtot = 50018.8601 EPtot = -245692.7245 BOND = 1412.7788 ANGLE = 3634.8660 DIHED = 5398.0558 1-4 NB = 1798.2663 1-4 EEL = 24393.0521 VDWAALS = 29943.8909 EELEC = -312273.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 111215.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195676.2370 EKtot = 49788.3542 EPtot = -245464.5912 BOND = 1343.3297 ANGLE = 3643.2115 DIHED = 5461.2956 1-4 NB = 1795.9668 1-4 EEL = 24436.0213 VDWAALS = 29725.6704 EELEC = -311870.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 111216.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195675.5100 EKtot = 49773.7695 EPtot = -245449.2795 BOND = 1364.5642 ANGLE = 3742.6652 DIHED = 5397.2064 1-4 NB = 1780.8378 1-4 EEL = 24353.6670 VDWAALS = 29985.4016 EELEC = -312073.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 111217.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195674.9280 EKtot = 49752.2539 EPtot = -245427.1819 BOND = 1367.8211 ANGLE = 3703.5134 DIHED = 5364.6996 1-4 NB = 1827.4837 1-4 EEL = 24468.2536 VDWAALS = 29608.5438 EELEC = -311767.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 111218.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195674.0404 EKtot = 49848.5206 EPtot = -245522.5610 BOND = 1381.6374 ANGLE = 3656.8684 DIHED = 5414.4753 1-4 NB = 1796.8958 1-4 EEL = 24393.3925 VDWAALS = 29709.9871 EELEC = -311875.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 111219.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195676.8043 EKtot = 49951.5584 EPtot = -245628.3627 BOND = 1367.5854 ANGLE = 3625.0384 DIHED = 5384.9868 1-4 NB = 1805.0191 1-4 EEL = 24393.9584 VDWAALS = 29928.7759 EELEC = -312133.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 111220.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195673.9393 EKtot = 49638.8708 EPtot = -245312.8101 BOND = 1367.5045 ANGLE = 3760.3193 DIHED = 5388.0316 1-4 NB = 1790.5678 1-4 EEL = 24388.1027 VDWAALS = 30005.5550 EELEC = -312012.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 111221.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195675.3933 EKtot = 49999.4369 EPtot = -245674.8302 BOND = 1380.6465 ANGLE = 3700.2557 DIHED = 5389.0287 1-4 NB = 1789.8028 1-4 EEL = 24374.2824 VDWAALS = 30089.8332 EELEC = -312398.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 111222.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195675.4216 EKtot = 49799.9060 EPtot = -245475.3276 BOND = 1380.6712 ANGLE = 3660.6042 DIHED = 5355.6512 1-4 NB = 1819.0331 1-4 EEL = 24432.3360 VDWAALS = 29797.7803 EELEC = -311921.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 111223.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.9605 EKtot = 49903.5755 EPtot = -245578.5360 BOND = 1360.5995 ANGLE = 3694.5568 DIHED = 5399.6884 1-4 NB = 1798.8538 1-4 EEL = 24498.2907 VDWAALS = 29782.3734 EELEC = -312112.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 111224.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195675.4854 EKtot = 50047.3933 EPtot = -245722.8788 BOND = 1346.0379 ANGLE = 3688.6575 DIHED = 5398.6443 1-4 NB = 1803.1234 1-4 EEL = 24441.0857 VDWAALS = 29707.8470 EELEC = -312108.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 111225.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195674.4906 EKtot = 49732.2861 EPtot = -245406.7767 BOND = 1407.3357 ANGLE = 3638.7120 DIHED = 5396.0104 1-4 NB = 1807.3855 1-4 EEL = 24453.7269 VDWAALS = 29999.3257 EELEC = -312109.2729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 111226.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195674.0283 EKtot = 49748.2172 EPtot = -245422.2456 BOND = 1399.5711 ANGLE = 3731.0024 DIHED = 5397.7769 1-4 NB = 1780.7501 1-4 EEL = 24377.0245 VDWAALS = 29617.5917 EELEC = -311725.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 111227.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195675.7016 EKtot = 49867.4599 EPtot = -245543.1616 BOND = 1352.2653 ANGLE = 3677.4300 DIHED = 5395.8141 1-4 NB = 1822.4729 1-4 EEL = 24501.6956 VDWAALS = 29862.1985 EELEC = -312155.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 111228.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195676.0430 EKtot = 49730.3992 EPtot = -245406.4422 BOND = 1373.5908 ANGLE = 3752.9392 DIHED = 5411.0305 1-4 NB = 1796.2382 1-4 EEL = 24426.6870 VDWAALS = 29793.7309 EELEC = -311960.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 111229.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195674.7372 EKtot = 50016.4565 EPtot = -245691.1937 BOND = 1414.8690 ANGLE = 3673.3185 DIHED = 5384.6552 1-4 NB = 1796.8167 1-4 EEL = 24380.8409 VDWAALS = 29349.6769 EELEC = -311691.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 111230.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195676.8107 EKtot = 50089.2377 EPtot = -245766.0484 BOND = 1395.6586 ANGLE = 3756.6720 DIHED = 5371.4048 1-4 NB = 1786.5822 1-4 EEL = 24455.1627 VDWAALS = 29819.7074 EELEC = -312351.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 111231.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195675.2582 EKtot = 49929.7420 EPtot = -245605.0002 BOND = 1404.4278 ANGLE = 3728.0261 DIHED = 5365.1353 1-4 NB = 1759.2874 1-4 EEL = 24414.1724 VDWAALS = 29891.1352 EELEC = -312167.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 111232.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195676.2486 EKtot = 49905.9406 EPtot = -245582.1892 BOND = 1404.5296 ANGLE = 3706.4922 DIHED = 5411.1166 1-4 NB = 1780.6277 1-4 EEL = 24429.2304 VDWAALS = 30134.5009 EELEC = -312448.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 111233.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195674.4947 EKtot = 49681.5174 EPtot = -245356.0120 BOND = 1428.0335 ANGLE = 3695.6216 DIHED = 5384.6448 1-4 NB = 1774.1229 1-4 EEL = 24389.0085 VDWAALS = 29845.8519 EELEC = -311873.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 111234.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195676.4009 EKtot = 49917.1613 EPtot = -245593.5622 BOND = 1395.5718 ANGLE = 3716.3132 DIHED = 5337.2512 1-4 NB = 1804.6035 1-4 EEL = 24479.1341 VDWAALS = 29478.7854 EELEC = -311805.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 111235.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195675.5060 EKtot = 49896.3673 EPtot = -245571.8733 BOND = 1425.2581 ANGLE = 3720.9558 DIHED = 5383.0075 1-4 NB = 1833.3740 1-4 EEL = 24484.9974 VDWAALS = 29888.1735 EELEC = -312307.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 111236.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195676.9615 EKtot = 49976.3851 EPtot = -245653.3465 BOND = 1392.1384 ANGLE = 3697.4200 DIHED = 5419.4208 1-4 NB = 1752.6020 1-4 EEL = 24411.4524 VDWAALS = 30246.2784 EELEC = -312572.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 111237.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195675.0108 EKtot = 49841.0168 EPtot = -245516.0276 BOND = 1377.7303 ANGLE = 3705.0435 DIHED = 5393.6715 1-4 NB = 1773.4845 1-4 EEL = 24449.7378 VDWAALS = 30402.2862 EELEC = -312617.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 111238.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195675.2663 EKtot = 49966.1509 EPtot = -245641.4172 BOND = 1389.0506 ANGLE = 3658.1075 DIHED = 5421.9075 1-4 NB = 1789.9369 1-4 EEL = 24454.2511 VDWAALS = 29971.1993 EELEC = -312325.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 111239.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.6448 EKtot = 49903.5992 EPtot = -245578.2440 BOND = 1430.4148 ANGLE = 3708.4597 DIHED = 5392.6527 1-4 NB = 1807.9751 1-4 EEL = 24361.6044 VDWAALS = 30247.2445 EELEC = -312526.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 111240.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195675.4913 EKtot = 49747.6422 EPtot = -245423.1335 BOND = 1354.3350 ANGLE = 3731.6729 DIHED = 5385.0003 1-4 NB = 1826.1988 1-4 EEL = 24471.2868 VDWAALS = 29681.9254 EELEC = -311873.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 111241.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195674.7648 EKtot = 49736.6873 EPtot = -245411.4521 BOND = 1368.0498 ANGLE = 3723.1215 DIHED = 5398.3958 1-4 NB = 1791.9495 1-4 EEL = 24378.2724 VDWAALS = 29682.5986 EELEC = -311753.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 111242.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195676.1600 EKtot = 50116.2174 EPtot = -245792.3774 BOND = 1351.0276 ANGLE = 3712.9375 DIHED = 5379.9220 1-4 NB = 1827.5265 1-4 EEL = 24509.3173 VDWAALS = 30023.8512 EELEC = -312596.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 111243.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195673.1108 EKtot = 49803.0866 EPtot = -245476.1974 BOND = 1492.0532 ANGLE = 3826.9599 DIHED = 5390.0022 1-4 NB = 1770.0520 1-4 EEL = 24287.5203 VDWAALS = 30177.0233 EELEC = -312419.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 111244.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195674.9765 EKtot = 49815.4068 EPtot = -245490.3833 BOND = 1379.2384 ANGLE = 3714.7309 DIHED = 5393.3111 1-4 NB = 1791.8306 1-4 EEL = 24340.9574 VDWAALS = 30038.1287 EELEC = -312148.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 111245.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195675.5607 EKtot = 49759.8543 EPtot = -245435.4150 BOND = 1404.9348 ANGLE = 3732.3553 DIHED = 5372.6203 1-4 NB = 1799.2258 1-4 EEL = 24421.6213 VDWAALS = 30239.6286 EELEC = -312405.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 111246.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195675.2308 EKtot = 49989.9310 EPtot = -245665.1618 BOND = 1385.8160 ANGLE = 3712.1263 DIHED = 5396.6587 1-4 NB = 1811.4632 1-4 EEL = 24379.1199 VDWAALS = 29701.3999 EELEC = -312051.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 111247.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195675.7529 EKtot = 49836.8954 EPtot = -245512.6483 BOND = 1391.3124 ANGLE = 3623.2045 DIHED = 5452.2291 1-4 NB = 1807.5856 1-4 EEL = 24476.4128 VDWAALS = 29750.3639 EELEC = -312013.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 111248.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195674.8054 EKtot = 49984.7174 EPtot = -245659.5227 BOND = 1407.0088 ANGLE = 3654.1773 DIHED = 5352.2781 1-4 NB = 1765.0897 1-4 EEL = 24411.5419 VDWAALS = 30228.0763 EELEC = -312477.6948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 111249.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195676.1796 EKtot = 50123.4499 EPtot = -245799.6295 BOND = 1338.2911 ANGLE = 3678.5079 DIHED = 5377.9942 1-4 NB = 1786.4904 1-4 EEL = 24454.5442 VDWAALS = 29659.7990 EELEC = -312095.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 111250.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195675.5666 EKtot = 49916.1658 EPtot = -245591.7324 BOND = 1358.8389 ANGLE = 3713.3025 DIHED = 5431.4226 1-4 NB = 1795.1044 1-4 EEL = 24413.1168 VDWAALS = 29664.0647 EELEC = -311967.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 111251.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195673.7573 EKtot = 49944.6095 EPtot = -245618.3667 BOND = 1380.7698 ANGLE = 3732.2805 DIHED = 5387.1097 1-4 NB = 1823.1780 1-4 EEL = 24463.1435 VDWAALS = 30143.9565 EELEC = -312548.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 111252.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195674.0668 EKtot = 49820.9264 EPtot = -245494.9932 BOND = 1414.4630 ANGLE = 3636.6040 DIHED = 5405.3608 1-4 NB = 1793.2891 1-4 EEL = 24437.9230 VDWAALS = 29975.7617 EELEC = -312158.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 111253.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195673.6852 EKtot = 49993.3960 EPtot = -245667.0813 BOND = 1482.9895 ANGLE = 3644.3219 DIHED = 5380.7260 1-4 NB = 1764.3126 1-4 EEL = 24340.4765 VDWAALS = 30028.6265 EELEC = -312308.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 111254.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195674.9618 EKtot = 50075.7099 EPtot = -245750.6717 BOND = 1438.0266 ANGLE = 3679.9399 DIHED = 5369.7952 1-4 NB = 1808.2130 1-4 EEL = 24391.7667 VDWAALS = 29709.1913 EELEC = -312147.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 111255.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195675.1331 EKtot = 49811.0823 EPtot = -245486.2154 BOND = 1433.4076 ANGLE = 3678.7124 DIHED = 5420.8371 1-4 NB = 1793.2060 1-4 EEL = 24358.4335 VDWAALS = 29928.6771 EELEC = -312099.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 111256.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195675.4755 EKtot = 50162.7488 EPtot = -245838.2243 BOND = 1368.2967 ANGLE = 3775.6557 DIHED = 5377.3477 1-4 NB = 1833.3444 1-4 EEL = 24423.1721 VDWAALS = 29970.9470 EELEC = -312586.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 111257.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195674.7638 EKtot = 49806.3577 EPtot = -245481.1214 BOND = 1412.7712 ANGLE = 3734.3632 DIHED = 5372.3980 1-4 NB = 1782.0021 1-4 EEL = 24376.4254 VDWAALS = 30094.2694 EELEC = -312253.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 111258.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195674.7378 EKtot = 49877.0335 EPtot = -245551.7713 BOND = 1388.0363 ANGLE = 3698.2266 DIHED = 5407.2672 1-4 NB = 1791.9549 1-4 EEL = 24431.5647 VDWAALS = 30064.7326 EELEC = -312333.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 111259.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195675.8817 EKtot = 50124.5866 EPtot = -245800.4683 BOND = 1393.8671 ANGLE = 3700.7048 DIHED = 5404.8449 1-4 NB = 1797.1894 1-4 EEL = 24365.7433 VDWAALS = 30133.3957 EELEC = -312596.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 111260.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195674.7560 EKtot = 50072.0376 EPtot = -245746.7936 BOND = 1351.9503 ANGLE = 3741.2594 DIHED = 5377.9588 1-4 NB = 1801.2270 1-4 EEL = 24356.2970 VDWAALS = 29878.1312 EELEC = -312253.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 111261.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195673.9604 EKtot = 49805.6372 EPtot = -245479.5976 BOND = 1421.0076 ANGLE = 3679.6772 DIHED = 5412.7465 1-4 NB = 1798.9836 1-4 EEL = 24369.1160 VDWAALS = 30034.6249 EELEC = -312195.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 111262.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195675.3466 EKtot = 49915.0608 EPtot = -245590.4074 BOND = 1384.9095 ANGLE = 3699.6048 DIHED = 5440.6195 1-4 NB = 1840.6978 1-4 EEL = 24399.0488 VDWAALS = 29970.6039 EELEC = -312325.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 111263.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195674.0328 EKtot = 49873.5059 EPtot = -245547.5387 BOND = 1389.8841 ANGLE = 3751.1264 DIHED = 5422.3084 1-4 NB = 1775.5755 1-4 EEL = 24374.1561 VDWAALS = 30274.8074 EELEC = -312535.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 111264.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195673.6139 EKtot = 49937.5145 EPtot = -245611.1284 BOND = 1392.0584 ANGLE = 3734.4356 DIHED = 5437.7716 1-4 NB = 1787.0588 1-4 EEL = 24319.0289 VDWAALS = 30035.2601 EELEC = -312316.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 111265.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195675.3828 EKtot = 49964.7773 EPtot = -245640.1600 BOND = 1371.1978 ANGLE = 3712.4721 DIHED = 5383.3687 1-4 NB = 1827.7558 1-4 EEL = 24347.7408 VDWAALS = 29601.4337 EELEC = -311884.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 111266.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195674.5509 EKtot = 49765.7486 EPtot = -245440.2995 BOND = 1418.0753 ANGLE = 3681.0799 DIHED = 5409.9146 1-4 NB = 1775.5850 1-4 EEL = 24369.5525 VDWAALS = 29904.7440 EELEC = -311999.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 111267.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195674.8493 EKtot = 49737.4932 EPtot = -245412.3426 BOND = 1426.7537 ANGLE = 3687.9047 DIHED = 5395.9550 1-4 NB = 1793.8990 1-4 EEL = 24417.6230 VDWAALS = 30164.2721 EELEC = -312298.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 111268.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195674.7369 EKtot = 49911.1443 EPtot = -245585.8811 BOND = 1388.3798 ANGLE = 3746.8698 DIHED = 5431.7630 1-4 NB = 1772.9860 1-4 EEL = 24339.0943 VDWAALS = 29764.6501 EELEC = -312029.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 111269.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195676.5357 EKtot = 49777.8842 EPtot = -245454.4199 BOND = 1407.9605 ANGLE = 3739.6725 DIHED = 5373.2376 1-4 NB = 1787.0574 1-4 EEL = 24355.2159 VDWAALS = 29918.6531 EELEC = -312036.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 111270.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195674.5305 EKtot = 49886.1337 EPtot = -245560.6643 BOND = 1419.6960 ANGLE = 3720.7773 DIHED = 5396.4350 1-4 NB = 1746.2047 1-4 EEL = 24298.5015 VDWAALS = 29882.9333 EELEC = -312025.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 111271.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195674.0756 EKtot = 49725.6806 EPtot = -245399.7562 BOND = 1435.3884 ANGLE = 3696.8509 DIHED = 5381.5560 1-4 NB = 1797.7197 1-4 EEL = 24430.0283 VDWAALS = 29883.8421 EELEC = -312025.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 111272.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195673.9510 EKtot = 49998.9898 EPtot = -245672.9408 BOND = 1415.3772 ANGLE = 3691.4678 DIHED = 5399.1622 1-4 NB = 1787.2367 1-4 EEL = 24423.6893 VDWAALS = 29716.8380 EELEC = -312106.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 111273.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195674.1659 EKtot = 49833.9939 EPtot = -245508.1598 BOND = 1376.4924 ANGLE = 3797.0728 DIHED = 5419.5024 1-4 NB = 1791.7885 1-4 EEL = 24355.0408 VDWAALS = 30094.8115 EELEC = -312342.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 111274.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195675.1541 EKtot = 49733.2398 EPtot = -245408.3938 BOND = 1354.2671 ANGLE = 3761.8126 DIHED = 5388.6371 1-4 NB = 1784.9005 1-4 EEL = 24330.9486 VDWAALS = 29832.2944 EELEC = -311861.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 111275.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195676.0443 EKtot = 49817.9169 EPtot = -245493.9612 BOND = 1441.8203 ANGLE = 3691.0942 DIHED = 5376.1511 1-4 NB = 1792.2709 1-4 EEL = 24367.9644 VDWAALS = 29928.7983 EELEC = -312092.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 111276.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195677.8770 EKtot = 50087.2194 EPtot = -245765.0964 BOND = 1388.8024 ANGLE = 3742.1519 DIHED = 5378.3546 1-4 NB = 1784.3646 1-4 EEL = 24362.5343 VDWAALS = 29705.1608 EELEC = -312126.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 111277.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195674.2840 EKtot = 49902.6565 EPtot = -245576.9405 BOND = 1397.5566 ANGLE = 3767.7988 DIHED = 5415.0872 1-4 NB = 1760.3367 1-4 EEL = 24325.8068 VDWAALS = 29638.9557 EELEC = -311882.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 111278.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195674.3240 EKtot = 49821.5428 EPtot = -245495.8669 BOND = 1449.0450 ANGLE = 3703.6805 DIHED = 5395.1930 1-4 NB = 1753.1930 1-4 EEL = 24372.0230 VDWAALS = 30128.8804 EELEC = -312297.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 111279.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195675.0782 EKtot = 49956.4664 EPtot = -245631.5446 BOND = 1365.2140 ANGLE = 3715.2544 DIHED = 5351.2731 1-4 NB = 1777.3121 1-4 EEL = 24307.2219 VDWAALS = 30299.1238 EELEC = -312446.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 111280.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195673.3429 EKtot = 49954.8258 EPtot = -245628.1686 BOND = 1423.3433 ANGLE = 3734.0584 DIHED = 5404.5871 1-4 NB = 1762.8152 1-4 EEL = 24321.8072 VDWAALS = 29512.1697 EELEC = -311786.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 111281.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195674.9242 EKtot = 49788.4216 EPtot = -245463.3459 BOND = 1431.0429 ANGLE = 3762.7163 DIHED = 5332.7004 1-4 NB = 1784.6433 1-4 EEL = 24399.4303 VDWAALS = 29527.1203 EELEC = -311700.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 111282.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195675.3642 EKtot = 49821.0977 EPtot = -245496.4619 BOND = 1395.8108 ANGLE = 3684.3075 DIHED = 5362.8643 1-4 NB = 1848.9531 1-4 EEL = 24448.8639 VDWAALS = 29810.1806 EELEC = -312047.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 111283.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195675.7848 EKtot = 50072.1191 EPtot = -245747.9039 BOND = 1386.2395 ANGLE = 3655.0858 DIHED = 5369.2369 1-4 NB = 1798.1892 1-4 EEL = 24410.3244 VDWAALS = 30034.0937 EELEC = -312401.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 111284.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195673.9677 EKtot = 49871.9155 EPtot = -245545.8832 BOND = 1392.5878 ANGLE = 3783.2664 DIHED = 5367.9010 1-4 NB = 1807.5958 1-4 EEL = 24359.0072 VDWAALS = 29538.6399 EELEC = -311794.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 111285.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195675.9019 EKtot = 49775.9284 EPtot = -245451.8303 BOND = 1373.0263 ANGLE = 3675.1138 DIHED = 5420.2341 1-4 NB = 1806.6495 1-4 EEL = 24433.0146 VDWAALS = 30025.6758 EELEC = -312185.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 111286.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195675.1999 EKtot = 49835.8302 EPtot = -245511.0300 BOND = 1460.7518 ANGLE = 3729.5611 DIHED = 5425.8107 1-4 NB = 1773.7065 1-4 EEL = 24407.9648 VDWAALS = 29918.4445 EELEC = -312227.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 111287.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195674.1018 EKtot = 49836.7618 EPtot = -245510.8637 BOND = 1437.2342 ANGLE = 3782.7450 DIHED = 5456.7863 1-4 NB = 1742.0370 1-4 EEL = 24284.4003 VDWAALS = 29484.9029 EELEC = -311698.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 111288.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195674.1011 EKtot = 49707.9678 EPtot = -245382.0688 BOND = 1433.4752 ANGLE = 3726.7164 DIHED = 5431.4129 1-4 NB = 1783.8239 1-4 EEL = 24315.8479 VDWAALS = 29726.2350 EELEC = -311799.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 111289.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195674.4699 EKtot = 49665.0100 EPtot = -245339.4800 BOND = 1376.2024 ANGLE = 3766.6407 DIHED = 5381.4977 1-4 NB = 1785.8321 1-4 EEL = 24315.6060 VDWAALS = 30182.0264 EELEC = -312147.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 111290.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195674.7457 EKtot = 49702.5940 EPtot = -245377.3397 BOND = 1413.9514 ANGLE = 3658.0356 DIHED = 5391.4369 1-4 NB = 1777.7067 1-4 EEL = 24322.8784 VDWAALS = 29780.8162 EELEC = -311722.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 111291.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195674.0470 EKtot = 49624.8402 EPtot = -245298.8872 BOND = 1388.5508 ANGLE = 3744.9069 DIHED = 5417.3260 1-4 NB = 1804.4200 1-4 EEL = 24421.4039 VDWAALS = 30178.5832 EELEC = -312254.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 111292.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195675.9299 EKtot = 49799.4404 EPtot = -245475.3703 BOND = 1393.6811 ANGLE = 3755.2488 DIHED = 5420.0000 1-4 NB = 1764.3174 1-4 EEL = 24351.3475 VDWAALS = 30030.9820 EELEC = -312190.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 111293.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195674.8540 EKtot = 49908.1059 EPtot = -245582.9600 BOND = 1412.5495 ANGLE = 3755.7606 DIHED = 5426.6777 1-4 NB = 1781.9299 1-4 EEL = 24365.2154 VDWAALS = 29877.2413 EELEC = -312202.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 111294.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195673.6903 EKtot = 49771.6976 EPtot = -245445.3880 BOND = 1437.3100 ANGLE = 3794.9947 DIHED = 5409.9032 1-4 NB = 1764.3483 1-4 EEL = 24380.6089 VDWAALS = 30125.4420 EELEC = -312357.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 111295.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195675.3741 EKtot = 50040.7183 EPtot = -245716.0925 BOND = 1411.9289 ANGLE = 3760.9871 DIHED = 5412.7696 1-4 NB = 1810.2095 1-4 EEL = 24368.6447 VDWAALS = 30420.5398 EELEC = -312901.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 111296.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195674.2470 EKtot = 50068.4997 EPtot = -245742.7467 BOND = 1371.5037 ANGLE = 3768.1818 DIHED = 5411.1018 1-4 NB = 1780.1146 1-4 EEL = 24413.3590 VDWAALS = 29918.6090 EELEC = -312405.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 111297.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195674.2817 EKtot = 49754.7048 EPtot = -245428.9865 BOND = 1405.3626 ANGLE = 3785.6740 DIHED = 5385.5063 1-4 NB = 1807.5859 1-4 EEL = 24385.0852 VDWAALS = 29831.9355 EELEC = -312030.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 111298.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195676.0491 EKtot = 49809.7637 EPtot = -245485.8128 BOND = 1345.5070 ANGLE = 3752.1439 DIHED = 5412.9636 1-4 NB = 1774.6013 1-4 EEL = 24392.0676 VDWAALS = 30015.1126 EELEC = -312178.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 111299.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195676.5487 EKtot = 49950.1994 EPtot = -245626.7481 BOND = 1359.0259 ANGLE = 3727.7272 DIHED = 5376.4184 1-4 NB = 1795.0494 1-4 EEL = 24338.5883 VDWAALS = 29835.8440 EELEC = -312059.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 111300.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -195674.6320 EKtot = 49542.7809 EPtot = -245217.4128 BOND = 1390.6361 ANGLE = 3792.5373 DIHED = 5382.3190 1-4 NB = 1781.9827 1-4 EEL = 24424.5513 VDWAALS = 29575.3505 EELEC = -311564.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 111301.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195676.0981 EKtot = 49800.1452 EPtot = -245476.2433 BOND = 1378.7423 ANGLE = 3751.7985 DIHED = 5431.9229 1-4 NB = 1806.7141 1-4 EEL = 24418.3792 VDWAALS = 29822.9341 EELEC = -312086.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 111302.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195675.1194 EKtot = 49872.8332 EPtot = -245547.9526 BOND = 1430.4936 ANGLE = 3727.0205 DIHED = 5431.5130 1-4 NB = 1786.1448 1-4 EEL = 24402.5518 VDWAALS = 29811.6807 EELEC = -312137.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 111303.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195674.8337 EKtot = 49900.4140 EPtot = -245575.2477 BOND = 1378.0406 ANGLE = 3771.2250 DIHED = 5415.1305 1-4 NB = 1775.9570 1-4 EEL = 24324.3902 VDWAALS = 30010.7951 EELEC = -312250.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 111304.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195676.2485 EKtot = 50170.5539 EPtot = -245846.8024 BOND = 1403.0166 ANGLE = 3695.1707 DIHED = 5359.5112 1-4 NB = 1794.5054 1-4 EEL = 24375.5452 VDWAALS = 29634.5530 EELEC = -312109.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 111305.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195675.5527 EKtot = 49892.9846 EPtot = -245568.5373 BOND = 1397.9510 ANGLE = 3725.6980 DIHED = 5435.3930 1-4 NB = 1803.6274 1-4 EEL = 24385.6527 VDWAALS = 29462.1892 EELEC = -311779.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 111306.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195676.0472 EKtot = 49796.7406 EPtot = -245472.7878 BOND = 1434.8303 ANGLE = 3779.7865 DIHED = 5379.3426 1-4 NB = 1808.7474 1-4 EEL = 24402.1961 VDWAALS = 30019.7460 EELEC = -312297.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 111307.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195674.0908 EKtot = 49827.1217 EPtot = -245501.2125 BOND = 1422.7930 ANGLE = 3752.6082 DIHED = 5381.7872 1-4 NB = 1778.0451 1-4 EEL = 24353.1347 VDWAALS = 30068.7637 EELEC = -312258.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 111308.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195674.7084 EKtot = 49865.4543 EPtot = -245540.1626 BOND = 1363.5178 ANGLE = 3755.0974 DIHED = 5402.3695 1-4 NB = 1782.5887 1-4 EEL = 24332.3633 VDWAALS = 29861.4351 EELEC = -312037.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 111309.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195674.9695 EKtot = 49843.6179 EPtot = -245518.5875 BOND = 1387.4878 ANGLE = 3700.5268 DIHED = 5396.0299 1-4 NB = 1807.5516 1-4 EEL = 24401.0724 VDWAALS = 29966.9307 EELEC = -312178.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 111310.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195676.1774 EKtot = 49923.0935 EPtot = -245599.2708 BOND = 1416.0427 ANGLE = 3675.7421 DIHED = 5396.8737 1-4 NB = 1790.9002 1-4 EEL = 24406.5254 VDWAALS = 29713.2212 EELEC = -311998.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 111311.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195672.9373 EKtot = 49883.9299 EPtot = -245556.8671 BOND = 1443.8122 ANGLE = 3728.6358 DIHED = 5388.8753 1-4 NB = 1760.1564 1-4 EEL = 24316.3179 VDWAALS = 30323.3465 EELEC = -312518.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 111312.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195674.5192 EKtot = 49750.4480 EPtot = -245424.9672 BOND = 1396.2010 ANGLE = 3652.8418 DIHED = 5429.1558 1-4 NB = 1784.1893 1-4 EEL = 24369.3692 VDWAALS = 29711.6371 EELEC = -311768.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 111313.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195672.7405 EKtot = 49838.9236 EPtot = -245511.6642 BOND = 1402.3850 ANGLE = 3719.2123 DIHED = 5367.5324 1-4 NB = 1761.9451 1-4 EEL = 24375.9169 VDWAALS = 29991.1080 EELEC = -312129.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 111314.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195674.9393 EKtot = 49823.4847 EPtot = -245498.4240 BOND = 1399.8345 ANGLE = 3697.6264 DIHED = 5370.9209 1-4 NB = 1799.8879 1-4 EEL = 24398.0319 VDWAALS = 29863.6677 EELEC = -312028.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 111315.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195676.2517 EKtot = 49972.0960 EPtot = -245648.3477 BOND = 1373.0626 ANGLE = 3594.1681 DIHED = 5391.8100 1-4 NB = 1819.3980 1-4 EEL = 24473.6138 VDWAALS = 30461.4849 EELEC = -312761.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 111316.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195675.1859 EKtot = 49627.4813 EPtot = -245302.6671 BOND = 1408.6799 ANGLE = 3759.8170 DIHED = 5389.3562 1-4 NB = 1780.7423 1-4 EEL = 24335.4384 VDWAALS = 29798.0563 EELEC = -311774.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 111317.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195673.8214 EKtot = 49688.4369 EPtot = -245362.2583 BOND = 1431.1720 ANGLE = 3671.6717 DIHED = 5382.7097 1-4 NB = 1831.6716 1-4 EEL = 24416.8826 VDWAALS = 29857.4288 EELEC = -311953.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 111318.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195674.0225 EKtot = 49942.5768 EPtot = -245616.5993 BOND = 1394.6626 ANGLE = 3690.5090 DIHED = 5424.0244 1-4 NB = 1783.9530 1-4 EEL = 24367.7171 VDWAALS = 30220.2421 EELEC = -312497.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 111319.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195675.3471 EKtot = 49782.4785 EPtot = -245457.8256 BOND = 1404.5693 ANGLE = 3675.8027 DIHED = 5418.6161 1-4 NB = 1810.0396 1-4 EEL = 24368.5106 VDWAALS = 29738.1152 EELEC = -311873.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 111320.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195676.5308 EKtot = 49885.1928 EPtot = -245561.7236 BOND = 1425.5921 ANGLE = 3625.5301 DIHED = 5414.9055 1-4 NB = 1801.1753 1-4 EEL = 24383.4094 VDWAALS = 30026.5095 EELEC = -312238.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 111321.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195675.3986 EKtot = 49810.6658 EPtot = -245486.0645 BOND = 1359.2391 ANGLE = 3705.1914 DIHED = 5422.5910 1-4 NB = 1786.7377 1-4 EEL = 24470.0651 VDWAALS = 29937.8432 EELEC = -312167.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 111322.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195673.0457 EKtot = 49810.2890 EPtot = -245483.3347 BOND = 1406.3860 ANGLE = 3726.7838 DIHED = 5412.5272 1-4 NB = 1784.0774 1-4 EEL = 24379.2017 VDWAALS = 30128.1501 EELEC = -312320.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 111323.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195674.5359 EKtot = 50011.8618 EPtot = -245686.3977 BOND = 1374.3598 ANGLE = 3641.7534 DIHED = 5371.7654 1-4 NB = 1798.9802 1-4 EEL = 24387.6970 VDWAALS = 30066.8991 EELEC = -312327.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 111324.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195675.4124 EKtot = 49811.9370 EPtot = -245487.3494 BOND = 1361.0087 ANGLE = 3725.9373 DIHED = 5408.2474 1-4 NB = 1758.1392 1-4 EEL = 24396.0553 VDWAALS = 29844.8099 EELEC = -311981.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 111325.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195673.6879 EKtot = 49857.0888 EPtot = -245530.7767 BOND = 1393.6517 ANGLE = 3791.2082 DIHED = 5424.9713 1-4 NB = 1795.9955 1-4 EEL = 24398.2855 VDWAALS = 29918.9965 EELEC = -312253.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 111326.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195673.9433 EKtot = 49723.7905 EPtot = -245397.7338 BOND = 1418.6329 ANGLE = 3740.7127 DIHED = 5410.5157 1-4 NB = 1772.4331 1-4 EEL = 24401.6752 VDWAALS = 29522.2499 EELEC = -311663.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 111327.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195674.1600 EKtot = 49784.5055 EPtot = -245458.6655 BOND = 1426.7031 ANGLE = 3672.3078 DIHED = 5445.2818 1-4 NB = 1780.0215 1-4 EEL = 24393.0405 VDWAALS = 29504.8110 EELEC = -311680.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 111328.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195675.0159 EKtot = 49920.3708 EPtot = -245595.3867 BOND = 1365.8178 ANGLE = 3765.8945 DIHED = 5393.9389 1-4 NB = 1770.5121 1-4 EEL = 24362.4765 VDWAALS = 29460.7882 EELEC = -311714.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 111329.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195675.4598 EKtot = 49734.2196 EPtot = -245409.6794 BOND = 1377.3471 ANGLE = 3724.6190 DIHED = 5393.3513 1-4 NB = 1789.3195 1-4 EEL = 24366.8284 VDWAALS = 29601.0500 EELEC = -311662.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 111330.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195676.1760 EKtot = 49920.7796 EPtot = -245596.9556 BOND = 1401.6897 ANGLE = 3772.3772 DIHED = 5367.2935 1-4 NB = 1776.7185 1-4 EEL = 24343.7713 VDWAALS = 30254.8858 EELEC = -312513.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 111331.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195674.3623 EKtot = 49783.3916 EPtot = -245457.7538 BOND = 1340.9129 ANGLE = 3775.8836 DIHED = 5381.1457 1-4 NB = 1798.1904 1-4 EEL = 24438.5109 VDWAALS = 29828.8096 EELEC = -312021.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 111332.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195675.1037 EKtot = 50127.8401 EPtot = -245802.9438 BOND = 1418.8796 ANGLE = 3742.5269 DIHED = 5374.4230 1-4 NB = 1775.7931 1-4 EEL = 24345.7078 VDWAALS = 29517.0455 EELEC = -311977.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 111333.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195674.2047 EKtot = 50130.4177 EPtot = -245804.6223 BOND = 1366.2133 ANGLE = 3712.7220 DIHED = 5391.7827 1-4 NB = 1811.4378 1-4 EEL = 24375.3982 VDWAALS = 29802.2474 EELEC = -312264.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 111334.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195676.5497 EKtot = 49912.2464 EPtot = -245588.7961 BOND = 1405.1213 ANGLE = 3700.4675 DIHED = 5394.0909 1-4 NB = 1792.0901 1-4 EEL = 24331.2679 VDWAALS = 29680.7269 EELEC = -311892.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 111335.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -195674.1883 EKtot = 49492.4039 EPtot = -245166.5922 BOND = 1388.5002 ANGLE = 3672.3234 DIHED = 5369.4566 1-4 NB = 1804.6029 1-4 EEL = 24368.4715 VDWAALS = 29224.1269 EELEC = -310994.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 111336.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195674.5823 EKtot = 49812.2334 EPtot = -245486.8157 BOND = 1428.6725 ANGLE = 3698.9810 DIHED = 5389.8798 1-4 NB = 1799.0383 1-4 EEL = 24402.3978 VDWAALS = 29797.6048 EELEC = -312003.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 111337.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195674.9577 EKtot = 49949.2944 EPtot = -245624.2521 BOND = 1368.3926 ANGLE = 3717.8194 DIHED = 5434.4039 1-4 NB = 1762.3193 1-4 EEL = 24400.7680 VDWAALS = 29984.8978 EELEC = -312292.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 111338.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195674.7755 EKtot = 49861.0805 EPtot = -245535.8560 BOND = 1383.7306 ANGLE = 3704.0789 DIHED = 5402.5651 1-4 NB = 1797.9320 1-4 EEL = 24377.6299 VDWAALS = 29651.9219 EELEC = -311853.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 111339.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195673.9057 EKtot = 49636.6762 EPtot = -245310.5819 BOND = 1407.8686 ANGLE = 3731.5822 DIHED = 5423.8588 1-4 NB = 1783.5071 1-4 EEL = 24321.5597 VDWAALS = 29484.5180 EELEC = -311463.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 111340.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195674.6635 EKtot = 49779.3252 EPtot = -245453.9887 BOND = 1428.4070 ANGLE = 3720.1757 DIHED = 5386.2832 1-4 NB = 1783.3155 1-4 EEL = 24392.7546 VDWAALS = 30069.9794 EELEC = -312234.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 111341.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195675.6065 EKtot = 49842.5524 EPtot = -245518.1589 BOND = 1400.3120 ANGLE = 3718.4999 DIHED = 5406.7600 1-4 NB = 1807.5871 1-4 EEL = 24390.7619 VDWAALS = 29901.2893 EELEC = -312143.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 111342.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195674.5502 EKtot = 49751.1428 EPtot = -245425.6931 BOND = 1385.9751 ANGLE = 3672.2063 DIHED = 5357.8011 1-4 NB = 1806.0907 1-4 EEL = 24359.5686 VDWAALS = 29804.1438 EELEC = -311811.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 111343.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195675.2663 EKtot = 49590.9714 EPtot = -245266.2377 BOND = 1370.1657 ANGLE = 3702.5299 DIHED = 5362.3315 1-4 NB = 1806.6252 1-4 EEL = 24398.3156 VDWAALS = 29921.4816 EELEC = -311827.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 111344.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195673.4847 EKtot = 49849.6430 EPtot = -245523.1277 BOND = 1355.9656 ANGLE = 3729.7945 DIHED = 5354.2349 1-4 NB = 1783.3983 1-4 EEL = 24358.6085 VDWAALS = 29932.5492 EELEC = -312037.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 111345.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195674.2096 EKtot = 49752.2561 EPtot = -245426.4656 BOND = 1432.0203 ANGLE = 3726.8290 DIHED = 5340.9469 1-4 NB = 1761.4666 1-4 EEL = 24328.2110 VDWAALS = 30327.5760 EELEC = -312343.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 111346.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195674.0669 EKtot = 49730.3087 EPtot = -245404.3756 BOND = 1413.1831 ANGLE = 3695.4995 DIHED = 5378.4700 1-4 NB = 1773.6579 1-4 EEL = 24382.8368 VDWAALS = 29892.1935 EELEC = -311940.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 111347.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195673.5787 EKtot = 49705.3423 EPtot = -245378.9210 BOND = 1390.4823 ANGLE = 3751.6352 DIHED = 5384.7840 1-4 NB = 1786.6832 1-4 EEL = 24382.9690 VDWAALS = 29431.4734 EELEC = -311506.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 111348.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195673.8800 EKtot = 49845.6049 EPtot = -245519.4848 BOND = 1359.1177 ANGLE = 3769.9703 DIHED = 5403.8397 1-4 NB = 1789.6695 1-4 EEL = 24422.8918 VDWAALS = 29427.0615 EELEC = -311692.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 111349.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195676.2139 EKtot = 49946.9025 EPtot = -245623.1163 BOND = 1396.7405 ANGLE = 3701.1316 DIHED = 5374.8351 1-4 NB = 1774.3860 1-4 EEL = 24326.3805 VDWAALS = 29637.7875 EELEC = -311834.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 111350.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195674.7232 EKtot = 49751.0301 EPtot = -245425.7533 BOND = 1377.8916 ANGLE = 3776.9205 DIHED = 5352.6033 1-4 NB = 1793.6922 1-4 EEL = 24376.8720 VDWAALS = 29804.7718 EELEC = -311908.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 111351.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195675.0469 EKtot = 49822.4858 EPtot = -245497.5327 BOND = 1480.2087 ANGLE = 3696.2639 DIHED = 5367.7928 1-4 NB = 1749.1621 1-4 EEL = 24347.7405 VDWAALS = 29658.3494 EELEC = -311797.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 111352.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195675.7125 EKtot = 49979.3024 EPtot = -245655.0149 BOND = 1413.8144 ANGLE = 3655.8748 DIHED = 5383.0371 1-4 NB = 1785.7178 1-4 EEL = 24449.9906 VDWAALS = 30190.0998 EELEC = -312533.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 111353.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195675.8115 EKtot = 50186.3130 EPtot = -245862.1245 BOND = 1395.6573 ANGLE = 3607.0986 DIHED = 5440.2116 1-4 NB = 1800.4216 1-4 EEL = 24409.5131 VDWAALS = 29889.3418 EELEC = -312404.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 111354.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195674.8590 EKtot = 49820.4428 EPtot = -245495.3018 BOND = 1430.6846 ANGLE = 3592.9986 DIHED = 5384.9276 1-4 NB = 1785.9859 1-4 EEL = 24459.0411 VDWAALS = 29752.1164 EELEC = -311901.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 111355.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195674.3806 EKtot = 49775.0954 EPtot = -245449.4761 BOND = 1406.4330 ANGLE = 3684.1602 DIHED = 5352.5218 1-4 NB = 1772.0081 1-4 EEL = 24397.1305 VDWAALS = 29409.2483 EELEC = -311470.9781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 111356.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195675.4957 EKtot = 49721.6824 EPtot = -245397.1781 BOND = 1383.3570 ANGLE = 3686.8698 DIHED = 5374.0712 1-4 NB = 1747.1960 1-4 EEL = 24364.5885 VDWAALS = 30215.8708 EELEC = -312169.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 111357.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195674.8627 EKtot = 49939.8823 EPtot = -245614.7450 BOND = 1370.2148 ANGLE = 3678.4307 DIHED = 5418.6589 1-4 NB = 1793.2692 1-4 EEL = 24476.0551 VDWAALS = 29913.8020 EELEC = -312265.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 111358.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195675.4985 EKtot = 49849.0247 EPtot = -245524.5233 BOND = 1400.4216 ANGLE = 3712.0491 DIHED = 5355.6733 1-4 NB = 1782.7624 1-4 EEL = 24396.2273 VDWAALS = 30086.0257 EELEC = -312257.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 111359.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195676.2227 EKtot = 49961.8874 EPtot = -245638.1101 BOND = 1421.8848 ANGLE = 3704.7262 DIHED = 5382.5081 1-4 NB = 1817.0360 1-4 EEL = 24439.8950 VDWAALS = 29685.1380 EELEC = -312089.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 111360.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195673.4567 EKtot = 49690.1349 EPtot = -245363.5916 BOND = 1418.9317 ANGLE = 3737.2659 DIHED = 5371.2875 1-4 NB = 1773.6165 1-4 EEL = 24438.0734 VDWAALS = 30402.1218 EELEC = -312504.8884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 111361.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195675.5461 EKtot = 49944.3941 EPtot = -245619.9402 BOND = 1398.3152 ANGLE = 3702.9073 DIHED = 5407.3898 1-4 NB = 1798.4667 1-4 EEL = 24425.8708 VDWAALS = 29901.0627 EELEC = -312253.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 111362.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195675.9373 EKtot = 49936.2516 EPtot = -245612.1890 BOND = 1398.2440 ANGLE = 3665.9778 DIHED = 5373.3326 1-4 NB = 1814.3783 1-4 EEL = 24403.3639 VDWAALS = 30145.2956 EELEC = -312412.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 111363.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195675.2320 EKtot = 49871.3351 EPtot = -245546.5671 BOND = 1416.5467 ANGLE = 3637.3982 DIHED = 5341.1414 1-4 NB = 1831.2067 1-4 EEL = 24452.9340 VDWAALS = 29812.8793 EELEC = -312038.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 111364.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195673.3692 EKtot = 49777.4109 EPtot = -245450.7801 BOND = 1436.1331 ANGLE = 3701.1163 DIHED = 5384.1072 1-4 NB = 1781.9063 1-4 EEL = 24375.3263 VDWAALS = 30055.2037 EELEC = -312184.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 111365.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195674.4964 EKtot = 49799.5005 EPtot = -245473.9968 BOND = 1402.5678 ANGLE = 3646.0300 DIHED = 5395.4017 1-4 NB = 1807.5936 1-4 EEL = 24395.5836 VDWAALS = 29923.4563 EELEC = -312044.6297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 111366.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195675.0711 EKtot = 50006.3292 EPtot = -245681.4003 BOND = 1370.7534 ANGLE = 3675.5857 DIHED = 5426.3233 1-4 NB = 1806.5226 1-4 EEL = 24387.6012 VDWAALS = 30396.2266 EELEC = -312744.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 111367.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195672.4376 EKtot = 49718.9502 EPtot = -245391.3878 BOND = 1380.3696 ANGLE = 3757.5462 DIHED = 5378.5816 1-4 NB = 1768.6840 1-4 EEL = 24351.1574 VDWAALS = 30136.4999 EELEC = -312164.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 111368.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195673.9602 EKtot = 49764.9386 EPtot = -245438.8988 BOND = 1378.3189 ANGLE = 3683.8054 DIHED = 5360.6172 1-4 NB = 1829.9401 1-4 EEL = 24443.5553 VDWAALS = 29960.9332 EELEC = -312096.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 111369.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195674.8221 EKtot = 49951.5584 EPtot = -245626.3804 BOND = 1380.1653 ANGLE = 3652.9181 DIHED = 5419.1576 1-4 NB = 1787.6929 1-4 EEL = 24376.2759 VDWAALS = 29958.8002 EELEC = -312201.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 111370.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195675.6383 EKtot = 50068.1413 EPtot = -245743.7796 BOND = 1313.5208 ANGLE = 3733.5384 DIHED = 5392.2506 1-4 NB = 1765.5500 1-4 EEL = 24351.5508 VDWAALS = 29878.3463 EELEC = -312178.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 111371.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195675.0123 EKtot = 49992.4260 EPtot = -245667.4382 BOND = 1425.2436 ANGLE = 3638.0693 DIHED = 5361.9780 1-4 NB = 1782.7417 1-4 EEL = 24435.1390 VDWAALS = 30096.4842 EELEC = -312407.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 111372.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195674.8029 EKtot = 49978.7052 EPtot = -245653.5080 BOND = 1370.7199 ANGLE = 3628.0982 DIHED = 5354.1512 1-4 NB = 1815.4943 1-4 EEL = 24404.0984 VDWAALS = 30132.8179 EELEC = -312358.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 111373.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195673.6882 EKtot = 49823.2668 EPtot = -245496.9550 BOND = 1342.7690 ANGLE = 3682.3103 DIHED = 5433.2554 1-4 NB = 1830.5992 1-4 EEL = 24416.3629 VDWAALS = 30486.5510 EELEC = -312688.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 111374.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195675.0215 EKtot = 49721.2958 EPtot = -245396.3173 BOND = 1369.7397 ANGLE = 3568.5203 DIHED = 5383.8867 1-4 NB = 1805.1358 1-4 EEL = 24389.1729 VDWAALS = 29983.4937 EELEC = -311896.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 111375.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195676.3389 EKtot = 49980.7501 EPtot = -245657.0890 BOND = 1352.4573 ANGLE = 3747.7314 DIHED = 5404.7348 1-4 NB = 1786.9009 1-4 EEL = 24391.7544 VDWAALS = 29750.3758 EELEC = -312091.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 111376.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195675.2652 EKtot = 49979.0552 EPtot = -245654.3204 BOND = 1336.7439 ANGLE = 3714.3316 DIHED = 5391.8882 1-4 NB = 1838.1209 1-4 EEL = 24407.5491 VDWAALS = 30034.4381 EELEC = -312377.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 111377.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195676.3830 EKtot = 50145.4430 EPtot = -245821.8260 BOND = 1377.3537 ANGLE = 3589.9796 DIHED = 5387.5422 1-4 NB = 1797.5413 1-4 EEL = 24341.7471 VDWAALS = 29840.3619 EELEC = -312156.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 111378.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195674.5072 EKtot = 49793.5302 EPtot = -245468.0374 BOND = 1376.9880 ANGLE = 3724.4794 DIHED = 5425.9967 1-4 NB = 1811.5716 1-4 EEL = 24425.5480 VDWAALS = 29860.9454 EELEC = -312093.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 111379.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195675.1726 EKtot = 49817.5970 EPtot = -245492.7696 BOND = 1373.5275 ANGLE = 3668.3133 DIHED = 5361.2120 1-4 NB = 1794.9143 1-4 EEL = 24393.2757 VDWAALS = 30109.2562 EELEC = -312193.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 111380.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195674.6263 EKtot = 49874.4863 EPtot = -245549.1126 BOND = 1390.6931 ANGLE = 3669.3715 DIHED = 5393.9568 1-4 NB = 1761.9806 1-4 EEL = 24353.5135 VDWAALS = 29827.3166 EELEC = -311945.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 111381.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195674.3024 EKtot = 49784.3804 EPtot = -245458.6827 BOND = 1375.6011 ANGLE = 3661.8945 DIHED = 5455.6901 1-4 NB = 1786.5591 1-4 EEL = 24418.9342 VDWAALS = 30294.5000 EELEC = -312451.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 111382.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195675.3438 EKtot = 50092.3520 EPtot = -245767.6957 BOND = 1395.0020 ANGLE = 3637.1656 DIHED = 5390.5605 1-4 NB = 1772.9232 1-4 EEL = 24436.2499 VDWAALS = 29441.2964 EELEC = -311840.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 111383.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195674.1009 EKtot = 49969.3869 EPtot = -245643.4878 BOND = 1362.0372 ANGLE = 3642.1811 DIHED = 5430.9761 1-4 NB = 1815.7124 1-4 EEL = 24349.3269 VDWAALS = 30054.2519 EELEC = -312297.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 111384.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195674.8074 EKtot = 49823.5369 EPtot = -245498.3443 BOND = 1365.5212 ANGLE = 3690.1760 DIHED = 5341.6557 1-4 NB = 1774.7760 1-4 EEL = 24339.4663 VDWAALS = 29599.0045 EELEC = -311608.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 111385.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195674.5782 EKtot = 50007.2294 EPtot = -245681.8076 BOND = 1397.0883 ANGLE = 3663.2333 DIHED = 5388.5658 1-4 NB = 1782.2372 1-4 EEL = 24423.5094 VDWAALS = 30033.2088 EELEC = -312369.6505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 111386.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195674.1854 EKtot = 49966.9667 EPtot = -245641.1521 BOND = 1365.9681 ANGLE = 3728.0965 DIHED = 5361.4759 1-4 NB = 1786.5560 1-4 EEL = 24442.4679 VDWAALS = 30291.5038 EELEC = -312617.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 111387.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195673.9699 EKtot = 49918.7840 EPtot = -245592.7539 BOND = 1355.4513 ANGLE = 3673.6524 DIHED = 5398.6609 1-4 NB = 1796.1605 1-4 EEL = 24392.8746 VDWAALS = 30014.3765 EELEC = -312223.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 111388.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195673.1101 EKtot = 49630.6799 EPtot = -245303.7901 BOND = 1378.4208 ANGLE = 3666.8528 DIHED = 5355.6185 1-4 NB = 1773.2736 1-4 EEL = 24394.5704 VDWAALS = 29627.2370 EELEC = -311499.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 111389.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195675.3630 EKtot = 49912.3722 EPtot = -245587.7352 BOND = 1375.3883 ANGLE = 3671.7251 DIHED = 5402.2120 1-4 NB = 1798.2986 1-4 EEL = 24362.1877 VDWAALS = 30096.9995 EELEC = -312294.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 111390.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195674.5274 EKtot = 49865.4325 EPtot = -245539.9599 BOND = 1396.7002 ANGLE = 3630.4552 DIHED = 5402.4763 1-4 NB = 1800.2701 1-4 EEL = 24391.7409 VDWAALS = 30183.0901 EELEC = -312344.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 111391.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195673.4620 EKtot = 49952.4457 EPtot = -245625.9077 BOND = 1400.7758 ANGLE = 3654.9659 DIHED = 5367.5404 1-4 NB = 1792.6797 1-4 EEL = 24325.4751 VDWAALS = 30023.4696 EELEC = -312190.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 111392.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -195674.0091 EKtot = 49544.1432 EPtot = -245218.1523 BOND = 1387.0493 ANGLE = 3757.0458 DIHED = 5349.4572 1-4 NB = 1810.9118 1-4 EEL = 24357.0376 VDWAALS = 29860.2291 EELEC = -311739.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 111393.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195673.9355 EKtot = 49723.1304 EPtot = -245397.0659 BOND = 1326.0828 ANGLE = 3708.1125 DIHED = 5354.8999 1-4 NB = 1822.8660 1-4 EEL = 24421.7938 VDWAALS = 30064.0444 EELEC = -312094.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 111394.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195673.7510 EKtot = 49758.9481 EPtot = -245432.6990 BOND = 1449.3382 ANGLE = 3612.6995 DIHED = 5368.9074 1-4 NB = 1780.1234 1-4 EEL = 24430.4199 VDWAALS = 29796.3321 EELEC = -311870.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 111395.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195673.1385 EKtot = 49741.9651 EPtot = -245415.1037 BOND = 1382.7886 ANGLE = 3711.3112 DIHED = 5400.4760 1-4 NB = 1764.2487 1-4 EEL = 24262.0526 VDWAALS = 29851.8403 EELEC = -311787.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 111396.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -195673.9446 EKtot = 49583.6359 EPtot = -245257.5804 BOND = 1327.9601 ANGLE = 3736.6815 DIHED = 5405.6589 1-4 NB = 1756.0822 1-4 EEL = 24361.8054 VDWAALS = 29777.8592 EELEC = -311623.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 111397.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -195674.8286 EKtot = 49657.5083 EPtot = -245332.3369 BOND = 1418.5187 ANGLE = 3676.4237 DIHED = 5343.2109 1-4 NB = 1814.7070 1-4 EEL = 24431.1201 VDWAALS = 29806.3259 EELEC = -311822.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 111398.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -195674.1533 EKtot = 49616.2256 EPtot = -245290.3789 BOND = 1429.6796 ANGLE = 3684.8988 DIHED = 5389.4390 1-4 NB = 1774.3261 1-4 EEL = 24348.8260 VDWAALS = 29923.3651 EELEC = -311840.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 111399.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195674.1079 EKtot = 49778.7213 EPtot = -245452.8292 BOND = 1414.3872 ANGLE = 3737.2633 DIHED = 5400.2406 1-4 NB = 1766.2773 1-4 EEL = 24305.3372 VDWAALS = 29875.5516 EELEC = -311951.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 111400.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195675.0912 EKtot = 49994.3008 EPtot = -245669.3920 BOND = 1393.7168 ANGLE = 3685.5418 DIHED = 5441.3685 1-4 NB = 1781.0684 1-4 EEL = 24357.3473 VDWAALS = 30042.9239 EELEC = -312371.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 111401.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195675.0090 EKtot = 49876.6004 EPtot = -245551.6094 BOND = 1367.9691 ANGLE = 3691.5435 DIHED = 5414.8739 1-4 NB = 1824.1353 1-4 EEL = 24444.1265 VDWAALS = 30176.6500 EELEC = -312470.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 111402.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195675.6513 EKtot = 49978.1911 EPtot = -245653.8424 BOND = 1371.2915 ANGLE = 3677.0447 DIHED = 5404.1309 1-4 NB = 1798.7821 1-4 EEL = 24429.8011 VDWAALS = 30187.8407 EELEC = -312522.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 111403.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195675.4906 EKtot = 49856.2798 EPtot = -245531.7703 BOND = 1426.6292 ANGLE = 3753.5809 DIHED = 5345.5796 1-4 NB = 1814.9739 1-4 EEL = 24388.5352 VDWAALS = 30024.6432 EELEC = -312285.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 111404.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195675.4420 EKtot = 49977.9075 EPtot = -245653.3495 BOND = 1403.7959 ANGLE = 3683.8324 DIHED = 5426.2805 1-4 NB = 1811.7074 1-4 EEL = 24400.7602 VDWAALS = 30023.5473 EELEC = -312403.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 111405.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195677.5260 EKtot = 49861.7351 EPtot = -245539.2611 BOND = 1400.7481 ANGLE = 3705.1001 DIHED = 5412.6766 1-4 NB = 1798.0801 1-4 EEL = 24359.2762 VDWAALS = 30144.6468 EELEC = -312359.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 111406.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195674.7836 EKtot = 49699.0284 EPtot = -245373.8121 BOND = 1388.8000 ANGLE = 3727.8367 DIHED = 5423.5143 1-4 NB = 1789.4860 1-4 EEL = 24421.3051 VDWAALS = 29883.8591 EELEC = -312008.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 111407.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195674.1623 EKtot = 49716.3973 EPtot = -245390.5596 BOND = 1405.9020 ANGLE = 3745.0423 DIHED = 5426.8235 1-4 NB = 1799.1035 1-4 EEL = 24389.4421 VDWAALS = 29702.5570 EELEC = -311859.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 111408.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195675.8475 EKtot = 49929.3756 EPtot = -245605.2231 BOND = 1390.1902 ANGLE = 3730.8217 DIHED = 5396.2403 1-4 NB = 1784.5431 1-4 EEL = 24347.4623 VDWAALS = 29682.9969 EELEC = -311937.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 111409.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195675.8399 EKtot = 50135.0307 EPtot = -245810.8706 BOND = 1409.7973 ANGLE = 3699.1824 DIHED = 5408.4081 1-4 NB = 1795.6915 1-4 EEL = 24353.8323 VDWAALS = 30243.5770 EELEC = -312721.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 111410.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195676.9733 EKtot = 49738.4047 EPtot = -245415.3780 BOND = 1395.8111 ANGLE = 3743.2994 DIHED = 5382.3239 1-4 NB = 1783.9068 1-4 EEL = 24372.1920 VDWAALS = 29879.8869 EELEC = -311972.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 111411.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195674.5782 EKtot = 49831.2633 EPtot = -245505.8415 BOND = 1370.8932 ANGLE = 3739.8173 DIHED = 5436.8186 1-4 NB = 1808.5196 1-4 EEL = 24413.0203 VDWAALS = 29976.9058 EELEC = -312251.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 111412.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195676.1926 EKtot = 49987.5696 EPtot = -245663.7622 BOND = 1407.0815 ANGLE = 3727.3164 DIHED = 5383.1724 1-4 NB = 1798.1407 1-4 EEL = 24363.2729 VDWAALS = 30363.9375 EELEC = -312706.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 111413.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195675.5359 EKtot = 49834.5598 EPtot = -245510.0956 BOND = 1389.8023 ANGLE = 3761.0004 DIHED = 5398.3591 1-4 NB = 1809.9999 1-4 EEL = 24373.1083 VDWAALS = 30050.5709 EELEC = -312292.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 111414.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195675.6865 EKtot = 49821.9753 EPtot = -245497.6618 BOND = 1346.8904 ANGLE = 3707.7100 DIHED = 5383.7216 1-4 NB = 1798.1092 1-4 EEL = 24405.4545 VDWAALS = 29689.6325 EELEC = -311829.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 111415.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195675.0118 EKtot = 49856.3334 EPtot = -245531.3452 BOND = 1420.3586 ANGLE = 3776.3933 DIHED = 5397.0772 1-4 NB = 1752.6902 1-4 EEL = 24321.2996 VDWAALS = 29953.2467 EELEC = -312152.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 111416.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195676.0312 EKtot = 49893.7908 EPtot = -245569.8219 BOND = 1384.5581 ANGLE = 3684.6361 DIHED = 5389.9472 1-4 NB = 1781.1109 1-4 EEL = 24331.8498 VDWAALS = 29853.2803 EELEC = -311995.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 111417.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195674.5944 EKtot = 49716.8778 EPtot = -245391.4722 BOND = 1415.1584 ANGLE = 3747.5057 DIHED = 5410.7936 1-4 NB = 1769.8647 1-4 EEL = 24393.4470 VDWAALS = 30362.0275 EELEC = -312490.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 111418.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195674.7285 EKtot = 49805.9561 EPtot = -245480.6846 BOND = 1392.5472 ANGLE = 3798.4953 DIHED = 5404.8799 1-4 NB = 1771.5907 1-4 EEL = 24346.3653 VDWAALS = 29705.3493 EELEC = -311899.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 111419.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -195675.2471 EKtot = 50244.5158 EPtot = -245919.7629 BOND = 1335.3196 ANGLE = 3753.5840 DIHED = 5396.5646 1-4 NB = 1769.3415 1-4 EEL = 24401.9475 VDWAALS = 29932.5734 EELEC = -312509.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 111420.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195674.8612 EKtot = 49941.4673 EPtot = -245616.3285 BOND = 1353.8109 ANGLE = 3750.8969 DIHED = 5415.4575 1-4 NB = 1782.2179 1-4 EEL = 24358.5450 VDWAALS = 29961.8218 EELEC = -312239.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 111421.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195674.7312 EKtot = 49794.0235 EPtot = -245468.7547 BOND = 1351.5011 ANGLE = 3758.6204 DIHED = 5426.6954 1-4 NB = 1794.2494 1-4 EEL = 24333.6460 VDWAALS = 29875.6201 EELEC = -312009.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 111422.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -195673.8222 EKtot = 49612.2855 EPtot = -245286.1078 BOND = 1362.8063 ANGLE = 3725.6701 DIHED = 5436.6611 1-4 NB = 1810.7268 1-4 EEL = 24416.0332 VDWAALS = 29391.4606 EELEC = -311429.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 111423.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195674.3347 EKtot = 49937.2104 EPtot = -245611.5451 BOND = 1397.4721 ANGLE = 3718.3766 DIHED = 5359.8328 1-4 NB = 1805.7854 1-4 EEL = 24369.1887 VDWAALS = 29935.4447 EELEC = -312197.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 111424.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195675.9346 EKtot = 50055.6223 EPtot = -245731.5569 BOND = 1390.1814 ANGLE = 3651.5074 DIHED = 5424.7098 1-4 NB = 1778.7730 1-4 EEL = 24373.0137 VDWAALS = 29518.5336 EELEC = -311868.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 111425.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195674.7594 EKtot = 49630.4167 EPtot = -245305.1761 BOND = 1410.3653 ANGLE = 3669.9181 DIHED = 5429.8817 1-4 NB = 1798.1279 1-4 EEL = 24329.3002 VDWAALS = 29842.0421 EELEC = -311784.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 111426.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195673.5686 EKtot = 49621.8771 EPtot = -245295.4457 BOND = 1396.9567 ANGLE = 3747.5916 DIHED = 5379.8319 1-4 NB = 1823.0539 1-4 EEL = 24361.7104 VDWAALS = 29638.8460 EELEC = -311643.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 111427.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195675.4811 EKtot = 49731.1232 EPtot = -245406.6044 BOND = 1363.7527 ANGLE = 3791.4370 DIHED = 5396.1827 1-4 NB = 1781.9967 1-4 EEL = 24389.6976 VDWAALS = 29962.8926 EELEC = -312092.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 111428.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195673.7260 EKtot = 49881.6042 EPtot = -245555.3301 BOND = 1428.8960 ANGLE = 3681.6919 DIHED = 5389.3991 1-4 NB = 1768.6723 1-4 EEL = 24421.8404 VDWAALS = 29891.4695 EELEC = -312137.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 111429.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195676.1855 EKtot = 49916.7854 EPtot = -245592.9709 BOND = 1388.5616 ANGLE = 3672.4716 DIHED = 5399.5598 1-4 NB = 1800.5744 1-4 EEL = 24400.1430 VDWAALS = 29848.6649 EELEC = -312102.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 111430.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195674.9723 EKtot = 50005.9906 EPtot = -245680.9629 BOND = 1413.2019 ANGLE = 3692.7213 DIHED = 5390.5500 1-4 NB = 1808.9515 1-4 EEL = 24339.1392 VDWAALS = 30090.4738 EELEC = -312416.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 111431.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195674.8558 EKtot = 49968.1107 EPtot = -245642.9665 BOND = 1357.9314 ANGLE = 3765.5847 DIHED = 5386.5275 1-4 NB = 1769.6361 1-4 EEL = 24432.0536 VDWAALS = 30072.2280 EELEC = -312426.9277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 111432.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195675.3695 EKtot = 49773.8490 EPtot = -245449.2185 BOND = 1407.6190 ANGLE = 3688.7212 DIHED = 5452.4012 1-4 NB = 1800.4365 1-4 EEL = 24389.9867 VDWAALS = 29812.9185 EELEC = -312001.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 111433.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195675.8881 EKtot = 49983.9743 EPtot = -245659.8624 BOND = 1393.6268 ANGLE = 3646.0098 DIHED = 5373.2982 1-4 NB = 1790.4158 1-4 EEL = 24415.1853 VDWAALS = 29834.6479 EELEC = -312113.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 111434.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195676.2793 EKtot = 49943.5038 EPtot = -245619.7831 BOND = 1431.8913 ANGLE = 3667.2736 DIHED = 5397.0129 1-4 NB = 1789.3090 1-4 EEL = 24384.6189 VDWAALS = 29802.0925 EELEC = -312091.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 111435.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195675.8762 EKtot = 50091.9056 EPtot = -245767.7818 BOND = 1385.6568 ANGLE = 3715.4490 DIHED = 5412.9014 1-4 NB = 1801.1932 1-4 EEL = 24362.1169 VDWAALS = 29679.5417 EELEC = -312124.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 111436.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195674.9249 EKtot = 49954.1961 EPtot = -245629.1210 BOND = 1430.5257 ANGLE = 3710.0664 DIHED = 5404.5553 1-4 NB = 1793.4019 1-4 EEL = 24391.7156 VDWAALS = 30241.7848 EELEC = -312601.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 111437.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195675.0229 EKtot = 49960.7372 EPtot = -245635.7601 BOND = 1401.3923 ANGLE = 3736.0381 DIHED = 5393.9880 1-4 NB = 1785.6141 1-4 EEL = 24363.5336 VDWAALS = 29944.9596 EELEC = -312261.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 111438.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195674.6271 EKtot = 49877.3289 EPtot = -245551.9561 BOND = 1420.4753 ANGLE = 3729.6111 DIHED = 5371.0208 1-4 NB = 1781.6514 1-4 EEL = 24369.8002 VDWAALS = 29961.8326 EELEC = -312186.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 111439.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195674.3980 EKtot = 50067.0205 EPtot = -245741.4186 BOND = 1374.3703 ANGLE = 3686.9801 DIHED = 5397.3378 1-4 NB = 1829.3260 1-4 EEL = 24346.6165 VDWAALS = 29730.9508 EELEC = -312107.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 111440.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195673.6613 EKtot = 49745.7939 EPtot = -245419.4552 BOND = 1443.6847 ANGLE = 3762.2564 DIHED = 5385.2691 1-4 NB = 1781.7195 1-4 EEL = 24386.9679 VDWAALS = 30209.3792 EELEC = -312388.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 111441.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -195674.6909 EKtot = 49613.3236 EPtot = -245288.0145 BOND = 1406.5966 ANGLE = 3705.1010 DIHED = 5377.4244 1-4 NB = 1821.3634 1-4 EEL = 24337.1168 VDWAALS = 29997.0059 EELEC = -311932.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 111442.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195673.7605 EKtot = 49754.3024 EPtot = -245428.0629 BOND = 1395.4701 ANGLE = 3820.3727 DIHED = 5382.5892 1-4 NB = 1778.1282 1-4 EEL = 24330.1782 VDWAALS = 29783.4402 EELEC = -311918.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 111443.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195675.4885 EKtot = 49919.7285 EPtot = -245595.2170 BOND = 1360.5528 ANGLE = 3740.0107 DIHED = 5390.0084 1-4 NB = 1807.1723 1-4 EEL = 24382.0354 VDWAALS = 29802.1756 EELEC = -312077.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 111444.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195676.7653 EKtot = 49745.0602 EPtot = -245421.8255 BOND = 1367.1818 ANGLE = 3684.4230 DIHED = 5411.6310 1-4 NB = 1782.3433 1-4 EEL = 24439.4509 VDWAALS = 29990.5729 EELEC = -312097.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 111445.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195673.5592 EKtot = 49979.8498 EPtot = -245653.4089 BOND = 1374.7212 ANGLE = 3720.2192 DIHED = 5388.0442 1-4 NB = 1772.8608 1-4 EEL = 24419.9620 VDWAALS = 29492.9839 EELEC = -311822.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 111446.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195674.2114 EKtot = 49917.7866 EPtot = -245591.9980 BOND = 1391.5446 ANGLE = 3680.2703 DIHED = 5365.5806 1-4 NB = 1815.4945 1-4 EEL = 24372.2597 VDWAALS = 30025.0612 EELEC = -312242.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 111447.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195674.8969 EKtot = 49947.8189 EPtot = -245622.7157 BOND = 1398.4298 ANGLE = 3743.9505 DIHED = 5377.0897 1-4 NB = 1792.6042 1-4 EEL = 24319.6027 VDWAALS = 30051.6159 EELEC = -312306.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 111448.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195674.4998 EKtot = 49795.5491 EPtot = -245470.0490 BOND = 1418.8938 ANGLE = 3721.7311 DIHED = 5399.0903 1-4 NB = 1803.9621 1-4 EEL = 24435.7944 VDWAALS = 29519.0131 EELEC = -311768.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 111449.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195675.9987 EKtot = 49823.8851 EPtot = -245499.8838 BOND = 1398.4855 ANGLE = 3714.5464 DIHED = 5410.3576 1-4 NB = 1800.7290 1-4 EEL = 24339.1280 VDWAALS = 29648.7169 EELEC = -311811.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 111450.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195674.7973 EKtot = 49649.8185 EPtot = -245324.6157 BOND = 1418.6240 ANGLE = 3752.0358 DIHED = 5417.8952 1-4 NB = 1781.2752 1-4 EEL = 24398.0657 VDWAALS = 29995.8220 EELEC = -312088.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 111451.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195675.8700 EKtot = 49708.4960 EPtot = -245384.3660 BOND = 1361.2111 ANGLE = 3711.7678 DIHED = 5420.9012 1-4 NB = 1835.3908 1-4 EEL = 24408.6788 VDWAALS = 30296.0305 EELEC = -312418.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 111452.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195675.0541 EKtot = 49957.0887 EPtot = -245632.1429 BOND = 1412.7259 ANGLE = 3687.7631 DIHED = 5339.8620 1-4 NB = 1755.4337 1-4 EEL = 24395.0203 VDWAALS = 30128.4487 EELEC = -312351.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 111453.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195674.9617 EKtot = 49808.5295 EPtot = -245483.4912 BOND = 1411.3511 ANGLE = 3687.0759 DIHED = 5395.6223 1-4 NB = 1804.2106 1-4 EEL = 24409.8376 VDWAALS = 29667.7978 EELEC = -311859.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 111454.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195675.9714 EKtot = 49896.3259 EPtot = -245572.2973 BOND = 1408.8168 ANGLE = 3720.4160 DIHED = 5391.4404 1-4 NB = 1791.5374 1-4 EEL = 24402.3967 VDWAALS = 30016.6898 EELEC = -312303.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 111455.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195675.7729 EKtot = 50079.7501 EPtot = -245755.5230 BOND = 1372.9975 ANGLE = 3688.4663 DIHED = 5436.6856 1-4 NB = 1792.0936 1-4 EEL = 24411.7241 VDWAALS = 30189.7457 EELEC = -312647.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 111456.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195675.1517 EKtot = 49651.9681 EPtot = -245327.1197 BOND = 1351.9306 ANGLE = 3726.8295 DIHED = 5406.9087 1-4 NB = 1770.7603 1-4 EEL = 24375.6539 VDWAALS = 30002.1916 EELEC = -311961.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 111457.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195675.6038 EKtot = 50059.9497 EPtot = -245735.5535 BOND = 1369.6809 ANGLE = 3711.2660 DIHED = 5416.1016 1-4 NB = 1790.1913 1-4 EEL = 24311.4767 VDWAALS = 29974.6159 EELEC = -312308.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 111458.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195674.1486 EKtot = 49652.7475 EPtot = -245326.8961 BOND = 1368.5441 ANGLE = 3764.4164 DIHED = 5381.1511 1-4 NB = 1801.1432 1-4 EEL = 24359.3656 VDWAALS = 29811.4513 EELEC = -311812.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 111459.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195674.2534 EKtot = 49760.0217 EPtot = -245434.2751 BOND = 1405.4062 ANGLE = 3700.6596 DIHED = 5357.0971 1-4 NB = 1811.0408 1-4 EEL = 24331.0614 VDWAALS = 29710.5922 EELEC = -311750.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 111460.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195674.9933 EKtot = 49760.9858 EPtot = -245435.9791 BOND = 1381.6114 ANGLE = 3703.3482 DIHED = 5365.0653 1-4 NB = 1784.9062 1-4 EEL = 24456.7108 VDWAALS = 29600.7589 EELEC = -311728.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 111461.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195674.9317 EKtot = 49820.4012 EPtot = -245495.3329 BOND = 1362.8955 ANGLE = 3686.0552 DIHED = 5371.7856 1-4 NB = 1833.7860 1-4 EEL = 24428.1492 VDWAALS = 29820.3123 EELEC = -311998.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 111462.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195674.7155 EKtot = 49635.7493 EPtot = -245310.4648 BOND = 1380.0732 ANGLE = 3713.6835 DIHED = 5359.4939 1-4 NB = 1784.8000 1-4 EEL = 24372.6727 VDWAALS = 29888.1668 EELEC = -311809.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 111463.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195673.2250 EKtot = 49789.0478 EPtot = -245462.2728 BOND = 1373.4896 ANGLE = 3710.7847 DIHED = 5366.1586 1-4 NB = 1806.5464 1-4 EEL = 24348.8776 VDWAALS = 30238.7093 EELEC = -312306.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 111464.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195675.1044 EKtot = 50021.2975 EPtot = -245696.4019 BOND = 1408.1021 ANGLE = 3705.2862 DIHED = 5403.6821 1-4 NB = 1791.0757 1-4 EEL = 24350.8220 VDWAALS = 29997.0235 EELEC = -312352.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 111465.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195674.7071 EKtot = 49803.0165 EPtot = -245477.7236 BOND = 1370.9289 ANGLE = 3707.2695 DIHED = 5438.0547 1-4 NB = 1769.9540 1-4 EEL = 24444.7188 VDWAALS = 29804.0515 EELEC = -312012.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 111466.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195673.1410 EKtot = 49672.3035 EPtot = -245345.4445 BOND = 1392.2175 ANGLE = 3706.9489 DIHED = 5408.0408 1-4 NB = 1782.0202 1-4 EEL = 24338.0571 VDWAALS = 29965.9655 EELEC = -311938.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 111467.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195674.3433 EKtot = 49839.1772 EPtot = -245513.5205 BOND = 1367.4579 ANGLE = 3715.4039 DIHED = 5392.1770 1-4 NB = 1804.0830 1-4 EEL = 24410.6704 VDWAALS = 30086.3130 EELEC = -312289.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 111468.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195676.4166 EKtot = 49858.1616 EPtot = -245534.5782 BOND = 1410.2319 ANGLE = 3650.7373 DIHED = 5363.4558 1-4 NB = 1760.7513 1-4 EEL = 24416.0180 VDWAALS = 29417.3779 EELEC = -311553.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 111469.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195676.1593 EKtot = 49960.6828 EPtot = -245636.8421 BOND = 1362.3485 ANGLE = 3616.4701 DIHED = 5392.7428 1-4 NB = 1786.0390 1-4 EEL = 24417.6024 VDWAALS = 29954.7573 EELEC = -312166.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 111470.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195673.8801 EKtot = 49750.0883 EPtot = -245423.9684 BOND = 1380.4472 ANGLE = 3684.5663 DIHED = 5400.5825 1-4 NB = 1780.7963 1-4 EEL = 24323.8024 VDWAALS = 29633.8277 EELEC = -311627.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 111471.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195675.4954 EKtot = 49931.8703 EPtot = -245607.3657 BOND = 1304.9333 ANGLE = 3604.1011 DIHED = 5386.5387 1-4 NB = 1830.3998 1-4 EEL = 24455.1568 VDWAALS = 29879.6702 EELEC = -312068.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 111472.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195674.5139 EKtot = 50014.5543 EPtot = -245689.0682 BOND = 1418.6512 ANGLE = 3649.6899 DIHED = 5400.3319 1-4 NB = 1803.1670 1-4 EEL = 24319.4126 VDWAALS = 30384.7929 EELEC = -312665.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 111473.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195675.5452 EKtot = 49942.0302 EPtot = -245617.5754 BOND = 1383.3504 ANGLE = 3766.0014 DIHED = 5394.1707 1-4 NB = 1787.5889 1-4 EEL = 24281.2735 VDWAALS = 30206.4165 EELEC = -312436.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 111474.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195672.9570 EKtot = 49980.2544 EPtot = -245653.2114 BOND = 1370.9039 ANGLE = 3678.8987 DIHED = 5379.4836 1-4 NB = 1789.8708 1-4 EEL = 24418.9055 VDWAALS = 30157.0528 EELEC = -312448.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 111475.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195674.7226 EKtot = 49695.3794 EPtot = -245370.1020 BOND = 1375.6211 ANGLE = 3664.6705 DIHED = 5360.9045 1-4 NB = 1811.5440 1-4 EEL = 24343.1588 VDWAALS = 29522.2787 EELEC = -311448.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 111476.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195675.2135 EKtot = 49702.9251 EPtot = -245378.1385 BOND = 1383.0247 ANGLE = 3650.2395 DIHED = 5401.8905 1-4 NB = 1805.6774 1-4 EEL = 24346.8351 VDWAALS = 29768.7206 EELEC = -311734.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 111477.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195675.9939 EKtot = 49753.2244 EPtot = -245429.2183 BOND = 1343.0031 ANGLE = 3661.4522 DIHED = 5408.0239 1-4 NB = 1801.7744 1-4 EEL = 24296.8818 VDWAALS = 29965.3609 EELEC = -311905.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 111478.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195672.6783 EKtot = 49716.9090 EPtot = -245389.5873 BOND = 1384.6292 ANGLE = 3669.9262 DIHED = 5368.7115 1-4 NB = 1795.7704 1-4 EEL = 24288.2731 VDWAALS = 29806.3288 EELEC = -311703.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 111479.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195674.5764 EKtot = 49806.0027 EPtot = -245480.5791 BOND = 1370.0133 ANGLE = 3648.8254 DIHED = 5391.0740 1-4 NB = 1803.6213 1-4 EEL = 24370.0973 VDWAALS = 30075.4252 EELEC = -312139.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 111480.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195676.6561 EKtot = 49808.2063 EPtot = -245484.8624 BOND = 1376.1689 ANGLE = 3614.9079 DIHED = 5397.2920 1-4 NB = 1806.7798 1-4 EEL = 24390.7469 VDWAALS = 29383.2417 EELEC = -311453.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 111481.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195675.1470 EKtot = 49864.9535 EPtot = -245540.1005 BOND = 1371.3114 ANGLE = 3691.5959 DIHED = 5334.1576 1-4 NB = 1762.4701 1-4 EEL = 24334.1013 VDWAALS = 29572.0150 EELEC = -311605.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 111482.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195673.9607 EKtot = 49885.1857 EPtot = -245559.1464 BOND = 1370.6325 ANGLE = 3745.2408 DIHED = 5370.8597 1-4 NB = 1781.1125 1-4 EEL = 24336.9984 VDWAALS = 30179.0383 EELEC = -312343.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 111483.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195674.3835 EKtot = 49684.9815 EPtot = -245359.3650 BOND = 1424.6907 ANGLE = 3693.7593 DIHED = 5418.9194 1-4 NB = 1750.6351 1-4 EEL = 24342.4597 VDWAALS = 29645.4831 EELEC = -311635.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 111484.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195675.3848 EKtot = 49631.1271 EPtot = -245306.5119 BOND = 1371.0674 ANGLE = 3726.4011 DIHED = 5358.7962 1-4 NB = 1784.1486 1-4 EEL = 24393.9189 VDWAALS = 29843.0645 EELEC = -311783.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 111485.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195675.6191 EKtot = 49758.3695 EPtot = -245433.9886 BOND = 1413.8348 ANGLE = 3655.4863 DIHED = 5414.0437 1-4 NB = 1782.7704 1-4 EEL = 24334.1163 VDWAALS = 30110.0586 EELEC = -312144.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 111486.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195675.6046 EKtot = 49844.8935 EPtot = -245520.4981 BOND = 1400.5064 ANGLE = 3725.5031 DIHED = 5371.6725 1-4 NB = 1768.9202 1-4 EEL = 24345.4972 VDWAALS = 29830.4462 EELEC = -311963.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 111487.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195675.3915 EKtot = 49789.1958 EPtot = -245464.5873 BOND = 1365.9887 ANGLE = 3722.2922 DIHED = 5403.1965 1-4 NB = 1769.4474 1-4 EEL = 24309.7613 VDWAALS = 29837.5188 EELEC = -311872.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 111488.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195675.4377 EKtot = 49945.1641 EPtot = -245620.6018 BOND = 1406.2954 ANGLE = 3676.2013 DIHED = 5401.5876 1-4 NB = 1780.6484 1-4 EEL = 24257.5107 VDWAALS = 30018.1390 EELEC = -312160.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 111489.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195675.2356 EKtot = 49873.3183 EPtot = -245548.5539 BOND = 1398.0397 ANGLE = 3704.4205 DIHED = 5392.5007 1-4 NB = 1807.5688 1-4 EEL = 24350.2350 VDWAALS = 30036.3010 EELEC = -312237.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 111490.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195674.7276 EKtot = 50068.2309 EPtot = -245742.9585 BOND = 1378.4238 ANGLE = 3724.6731 DIHED = 5369.1591 1-4 NB = 1776.0775 1-4 EEL = 24338.8905 VDWAALS = 29754.1998 EELEC = -312084.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 111491.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195675.1652 EKtot = 49696.5609 EPtot = -245371.7261 BOND = 1375.7271 ANGLE = 3732.1060 DIHED = 5390.1297 1-4 NB = 1791.9679 1-4 EEL = 24319.1897 VDWAALS = 29642.0826 EELEC = -311622.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 111492.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195674.1897 EKtot = 49846.9173 EPtot = -245521.1070 BOND = 1379.6331 ANGLE = 3710.1793 DIHED = 5411.7966 1-4 NB = 1770.7622 1-4 EEL = 24292.8563 VDWAALS = 29716.4070 EELEC = -311802.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 111493.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195674.3359 EKtot = 49861.1710 EPtot = -245535.5069 BOND = 1383.5438 ANGLE = 3760.7607 DIHED = 5443.9276 1-4 NB = 1776.4933 1-4 EEL = 24285.2137 VDWAALS = 29739.3276 EELEC = -311924.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 111494.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195674.0073 EKtot = 49875.6425 EPtot = -245549.6499 BOND = 1431.7302 ANGLE = 3736.0293 DIHED = 5371.2885 1-4 NB = 1765.0118 1-4 EEL = 24265.0708 VDWAALS = 29809.6094 EELEC = -311928.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 111495.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195673.7757 EKtot = 49882.5691 EPtot = -245556.3448 BOND = 1383.7886 ANGLE = 3809.0577 DIHED = 5416.7304 1-4 NB = 1761.1122 1-4 EEL = 24334.7353 VDWAALS = 29904.1803 EELEC = -312165.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 111496.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.5910 EKtot = 49903.7270 EPtot = -245578.3180 BOND = 1414.7140 ANGLE = 3772.8427 DIHED = 5419.6266 1-4 NB = 1786.4785 1-4 EEL = 24373.8358 VDWAALS = 29481.0267 EELEC = -311826.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 111497.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195674.6924 EKtot = 49880.5429 EPtot = -245555.2353 BOND = 1374.9809 ANGLE = 3629.4290 DIHED = 5391.3492 1-4 NB = 1784.4962 1-4 EEL = 24391.2334 VDWAALS = 30310.8503 EELEC = -312437.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 111498.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195674.1744 EKtot = 49863.5170 EPtot = -245537.6915 BOND = 1402.3777 ANGLE = 3728.9006 DIHED = 5433.5962 1-4 NB = 1750.2710 1-4 EEL = 24335.3782 VDWAALS = 29751.5656 EELEC = -311939.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 111499.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195673.9183 EKtot = 49745.9249 EPtot = -245419.8432 BOND = 1403.2414 ANGLE = 3764.8360 DIHED = 5422.7773 1-4 NB = 1758.7443 1-4 EEL = 24360.9169 VDWAALS = 29927.2100 EELEC = -312057.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 111500.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195674.7547 EKtot = 49942.0763 EPtot = -245616.8310 BOND = 1398.3981 ANGLE = 3652.5002 DIHED = 5373.6755 1-4 NB = 1781.6731 1-4 EEL = 24337.2943 VDWAALS = 29951.4655 EELEC = -312111.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 111501.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195675.6383 EKtot = 49812.3305 EPtot = -245487.9688 BOND = 1396.6739 ANGLE = 3764.0826 DIHED = 5378.6598 1-4 NB = 1774.0655 1-4 EEL = 24325.0386 VDWAALS = 29753.6618 EELEC = -311880.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 111502.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195675.1873 EKtot = 49826.4483 EPtot = -245501.6355 BOND = 1346.2003 ANGLE = 3689.9051 DIHED = 5412.1969 1-4 NB = 1791.5718 1-4 EEL = 24325.6048 VDWAALS = 29671.7970 EELEC = -311738.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 111503.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195674.7566 EKtot = 50013.8621 EPtot = -245688.6187 BOND = 1397.1396 ANGLE = 3755.9501 DIHED = 5368.2699 1-4 NB = 1790.7021 1-4 EEL = 24364.3716 VDWAALS = 29760.9583 EELEC = -312126.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 111504.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195674.0601 EKtot = 49900.2879 EPtot = -245574.3480 BOND = 1348.1891 ANGLE = 3736.6595 DIHED = 5385.1943 1-4 NB = 1809.3799 1-4 EEL = 24372.4987 VDWAALS = 29916.5683 EELEC = -312142.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 111505.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195674.3968 EKtot = 49785.8065 EPtot = -245460.2033 BOND = 1352.0738 ANGLE = 3688.1347 DIHED = 5406.0461 1-4 NB = 1775.3212 1-4 EEL = 24352.4204 VDWAALS = 29678.3824 EELEC = -311712.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 111506.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195673.1541 EKtot = 49681.5321 EPtot = -245354.6862 BOND = 1394.1416 ANGLE = 3709.9287 DIHED = 5402.2269 1-4 NB = 1817.8744 1-4 EEL = 24420.6293 VDWAALS = 30500.0575 EELEC = -312599.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 111507.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195673.6613 EKtot = 49804.3037 EPtot = -245477.9650 BOND = 1404.3956 ANGLE = 3681.6725 DIHED = 5420.1467 1-4 NB = 1770.5925 1-4 EEL = 24339.2968 VDWAALS = 29412.5888 EELEC = -311506.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 111508.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195674.1867 EKtot = 49724.3784 EPtot = -245398.5651 BOND = 1385.1003 ANGLE = 3729.2235 DIHED = 5394.9631 1-4 NB = 1786.3401 1-4 EEL = 24322.5111 VDWAALS = 29708.4231 EELEC = -311725.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 111509.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195676.0937 EKtot = 50031.2946 EPtot = -245707.3882 BOND = 1404.9637 ANGLE = 3699.7056 DIHED = 5408.8894 1-4 NB = 1782.1193 1-4 EEL = 24342.1279 VDWAALS = 29905.8700 EELEC = -312251.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 111510.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195673.7686 EKtot = 50175.0329 EPtot = -245848.8014 BOND = 1379.5511 ANGLE = 3755.9738 DIHED = 5421.6804 1-4 NB = 1772.2690 1-4 EEL = 24342.4308 VDWAALS = 29889.7049 EELEC = -312410.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 111511.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -195673.9987 EKtot = 49577.6498 EPtot = -245251.6485 BOND = 1347.7151 ANGLE = 3761.6411 DIHED = 5417.9806 1-4 NB = 1824.0377 1-4 EEL = 24374.2317 VDWAALS = 29910.2436 EELEC = -311887.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 111512.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195674.7973 EKtot = 49727.8469 EPtot = -245402.6442 BOND = 1388.2343 ANGLE = 3762.6790 DIHED = 5403.7972 1-4 NB = 1810.9825 1-4 EEL = 24405.0990 VDWAALS = 29626.8269 EELEC = -311800.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 111513.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195674.4180 EKtot = 49765.6913 EPtot = -245440.1092 BOND = 1425.5498 ANGLE = 3762.3117 DIHED = 5410.2090 1-4 NB = 1798.9392 1-4 EEL = 24343.3020 VDWAALS = 29425.9613 EELEC = -311606.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 111514.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195674.5093 EKtot = 49946.5096 EPtot = -245621.0189 BOND = 1386.5220 ANGLE = 3648.9727 DIHED = 5374.0896 1-4 NB = 1811.6337 1-4 EEL = 24365.7403 VDWAALS = 30469.7792 EELEC = -312677.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 111515.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195674.7366 EKtot = 49826.8170 EPtot = -245501.5536 BOND = 1379.8919 ANGLE = 3674.6898 DIHED = 5415.2858 1-4 NB = 1782.6248 1-4 EEL = 24386.0772 VDWAALS = 30050.5570 EELEC = -312190.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 111516.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195674.1860 EKtot = 50174.0098 EPtot = -245848.1958 BOND = 1383.3814 ANGLE = 3718.7871 DIHED = 5384.9142 1-4 NB = 1811.0388 1-4 EEL = 24329.7046 VDWAALS = 29919.1607 EELEC = -312395.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 111517.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195675.4745 EKtot = 49800.6150 EPtot = -245476.0895 BOND = 1380.8999 ANGLE = 3767.8088 DIHED = 5389.0509 1-4 NB = 1789.9620 1-4 EEL = 24352.3568 VDWAALS = 29712.1800 EELEC = -311868.3479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 111518.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195676.0884 EKtot = 49681.7297 EPtot = -245357.8180 BOND = 1369.4674 ANGLE = 3805.8986 DIHED = 5414.3267 1-4 NB = 1821.4551 1-4 EEL = 24371.5488 VDWAALS = 29852.2289 EELEC = -311992.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 111519.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195674.5541 EKtot = 49857.1806 EPtot = -245531.7346 BOND = 1418.6647 ANGLE = 3714.8873 DIHED = 5430.8826 1-4 NB = 1783.4697 1-4 EEL = 24276.3458 VDWAALS = 29511.9052 EELEC = -311667.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 111520.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195674.0558 EKtot = 50021.1439 EPtot = -245695.1997 BOND = 1410.2173 ANGLE = 3728.1293 DIHED = 5409.3088 1-4 NB = 1784.6607 1-4 EEL = 24339.3938 VDWAALS = 29859.1584 EELEC = -312226.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 111521.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195673.7717 EKtot = 49762.1396 EPtot = -245435.9113 BOND = 1377.6997 ANGLE = 3785.8708 DIHED = 5415.6522 1-4 NB = 1770.3541 1-4 EEL = 24349.0622 VDWAALS = 30153.5150 EELEC = -312288.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 111522.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195677.1626 EKtot = 49969.4624 EPtot = -245646.6249 BOND = 1375.1269 ANGLE = 3656.3777 DIHED = 5394.3958 1-4 NB = 1775.9598 1-4 EEL = 24361.6621 VDWAALS = 29457.2556 EELEC = -311667.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 111523.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195674.7740 EKtot = 49867.6188 EPtot = -245542.3928 BOND = 1402.5896 ANGLE = 3814.6172 DIHED = 5427.4727 1-4 NB = 1774.4629 1-4 EEL = 24358.2039 VDWAALS = 29859.4907 EELEC = -312179.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 111524.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195675.5891 EKtot = 49924.9381 EPtot = -245600.5272 BOND = 1441.8585 ANGLE = 3755.1126 DIHED = 5393.0046 1-4 NB = 1815.7280 1-4 EEL = 24417.8435 VDWAALS = 29899.1113 EELEC = -312323.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 111525.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195674.7652 EKtot = 49824.8741 EPtot = -245499.6393 BOND = 1407.1483 ANGLE = 3740.9277 DIHED = 5396.8176 1-4 NB = 1802.1676 1-4 EEL = 24534.6043 VDWAALS = 29893.0341 EELEC = -312274.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 111526.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195673.6787 EKtot = 49994.2720 EPtot = -245667.9508 BOND = 1426.3897 ANGLE = 3642.0853 DIHED = 5377.5597 1-4 NB = 1804.7743 1-4 EEL = 24345.0774 VDWAALS = 29793.8883 EELEC = -312057.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 111527.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195674.3126 EKtot = 49721.4793 EPtot = -245395.7919 BOND = 1435.7578 ANGLE = 3765.8468 DIHED = 5405.1214 1-4 NB = 1777.7060 1-4 EEL = 24382.5111 VDWAALS = 29888.0934 EELEC = -312050.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 111528.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195675.3371 EKtot = 49908.2300 EPtot = -245583.5671 BOND = 1383.3804 ANGLE = 3761.7968 DIHED = 5379.5553 1-4 NB = 1802.9099 1-4 EEL = 24374.1989 VDWAALS = 29657.4553 EELEC = -311942.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 111529.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195675.4105 EKtot = 50123.1038 EPtot = -245798.5143 BOND = 1392.6004 ANGLE = 3740.4708 DIHED = 5399.1626 1-4 NB = 1799.7416 1-4 EEL = 24348.3748 VDWAALS = 30048.5643 EELEC = -312527.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 111530.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195673.9620 EKtot = 49647.9436 EPtot = -245321.9056 BOND = 1431.6462 ANGLE = 3728.4325 DIHED = 5394.4517 1-4 NB = 1781.3743 1-4 EEL = 24354.1180 VDWAALS = 29434.6025 EELEC = -311446.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 111531.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195673.9862 EKtot = 49915.5445 EPtot = -245589.5307 BOND = 1419.0050 ANGLE = 3765.0410 DIHED = 5408.2878 1-4 NB = 1796.6325 1-4 EEL = 24353.3696 VDWAALS = 30244.1038 EELEC = -312575.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 111532.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195675.5805 EKtot = 50115.4316 EPtot = -245791.0120 BOND = 1441.1370 ANGLE = 3705.5786 DIHED = 5414.1911 1-4 NB = 1791.0905 1-4 EEL = 24291.5399 VDWAALS = 30318.3262 EELEC = -312752.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 111533.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195673.5525 EKtot = 49639.5978 EPtot = -245313.1504 BOND = 1439.3894 ANGLE = 3727.6383 DIHED = 5344.1449 1-4 NB = 1778.2686 1-4 EEL = 24315.6923 VDWAALS = 29509.4508 EELEC = -311427.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 111534.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195674.5477 EKtot = 49994.5475 EPtot = -245669.0952 BOND = 1414.3729 ANGLE = 3758.8444 DIHED = 5359.7255 1-4 NB = 1793.8106 1-4 EEL = 24387.3828 VDWAALS = 29753.4428 EELEC = -312136.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 111535.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195674.4246 EKtot = 49938.7754 EPtot = -245613.2000 BOND = 1401.5076 ANGLE = 3715.3845 DIHED = 5415.4801 1-4 NB = 1808.0347 1-4 EEL = 24348.1378 VDWAALS = 30200.8218 EELEC = -312502.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 111536.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195674.6053 EKtot = 49728.6202 EPtot = -245403.2255 BOND = 1388.9498 ANGLE = 3700.9909 DIHED = 5414.5719 1-4 NB = 1817.5236 1-4 EEL = 24421.2316 VDWAALS = 30136.7447 EELEC = -312283.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 111537.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.4896 EKtot = 49904.3127 EPtot = -245578.8023 BOND = 1420.6952 ANGLE = 3677.3015 DIHED = 5423.4565 1-4 NB = 1799.1869 1-4 EEL = 24415.8301 VDWAALS = 30027.2865 EELEC = -312342.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 111538.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195674.7251 EKtot = 49771.9201 EPtot = -245446.6452 BOND = 1401.5546 ANGLE = 3640.9317 DIHED = 5394.7753 1-4 NB = 1815.4320 1-4 EEL = 24328.9862 VDWAALS = 29663.8216 EELEC = -311692.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 111539.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195675.1512 EKtot = 49917.6568 EPtot = -245592.8080 BOND = 1376.5158 ANGLE = 3758.9864 DIHED = 5414.4312 1-4 NB = 1761.0233 1-4 EEL = 24336.4401 VDWAALS = 29803.7964 EELEC = -312044.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 111540.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -195674.4969 EKtot = 49604.2434 EPtot = -245278.7403 BOND = 1395.3343 ANGLE = 3774.2445 DIHED = 5375.2060 1-4 NB = 1769.3911 1-4 EEL = 24394.9646 VDWAALS = 29207.4747 EELEC = -311195.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 111541.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195674.7080 EKtot = 50061.8250 EPtot = -245736.5330 BOND = 1376.8156 ANGLE = 3691.1592 DIHED = 5414.9216 1-4 NB = 1795.0446 1-4 EEL = 24399.2207 VDWAALS = 30195.7707 EELEC = -312609.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 111542.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195675.3249 EKtot = 49661.0746 EPtot = -245336.3996 BOND = 1378.3106 ANGLE = 3683.3330 DIHED = 5409.7103 1-4 NB = 1783.0804 1-4 EEL = 24415.0351 VDWAALS = 30150.5843 EELEC = -312156.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 111543.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195674.6436 EKtot = 49795.6864 EPtot = -245470.3300 BOND = 1411.6816 ANGLE = 3700.0615 DIHED = 5406.8263 1-4 NB = 1762.5917 1-4 EEL = 24344.0833 VDWAALS = 30119.4518 EELEC = -312215.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 111544.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195675.5221 EKtot = 49821.3157 EPtot = -245496.8377 BOND = 1394.8433 ANGLE = 3726.1007 DIHED = 5439.3758 1-4 NB = 1805.3840 1-4 EEL = 24385.1801 VDWAALS = 29953.6275 EELEC = -312201.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 111545.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195674.8786 EKtot = 49803.5050 EPtot = -245478.3836 BOND = 1339.7471 ANGLE = 3730.0127 DIHED = 5421.0278 1-4 NB = 1787.7083 1-4 EEL = 24367.8481 VDWAALS = 30033.7009 EELEC = -312158.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 111546.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195674.2822 EKtot = 49893.3243 EPtot = -245567.6064 BOND = 1450.1498 ANGLE = 3718.5080 DIHED = 5423.9887 1-4 NB = 1788.9403 1-4 EEL = 24318.9203 VDWAALS = 29985.7430 EELEC = -312253.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 111547.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195675.8200 EKtot = 49948.0278 EPtot = -245623.8478 BOND = 1404.2657 ANGLE = 3683.8523 DIHED = 5393.5452 1-4 NB = 1809.1777 1-4 EEL = 24416.7962 VDWAALS = 30080.9542 EELEC = -312412.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 111548.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195672.9954 EKtot = 49842.3500 EPtot = -245515.3453 BOND = 1376.6211 ANGLE = 3778.1736 DIHED = 5420.8146 1-4 NB = 1799.3440 1-4 EEL = 24326.9364 VDWAALS = 29769.1823 EELEC = -311986.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 111549.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195675.2834 EKtot = 49967.8461 EPtot = -245643.1295 BOND = 1369.6763 ANGLE = 3689.6883 DIHED = 5373.9816 1-4 NB = 1831.3251 1-4 EEL = 24402.9232 VDWAALS = 30039.2978 EELEC = -312350.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 111550.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195674.7174 EKtot = 49817.0552 EPtot = -245491.7727 BOND = 1372.2452 ANGLE = 3743.3126 DIHED = 5391.4455 1-4 NB = 1825.1650 1-4 EEL = 24479.4828 VDWAALS = 29995.9587 EELEC = -312299.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 111551.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195674.5048 EKtot = 49916.7936 EPtot = -245591.2984 BOND = 1403.9214 ANGLE = 3702.9612 DIHED = 5385.0921 1-4 NB = 1769.8859 1-4 EEL = 24343.6077 VDWAALS = 30018.9753 EELEC = -312215.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 111552.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195675.4588 EKtot = 49820.7052 EPtot = -245496.1640 BOND = 1354.7991 ANGLE = 3712.9623 DIHED = 5434.6141 1-4 NB = 1767.9837 1-4 EEL = 24350.5714 VDWAALS = 30298.9120 EELEC = -312416.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 111553.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195674.5475 EKtot = 49990.3894 EPtot = -245664.9368 BOND = 1341.3917 ANGLE = 3725.4231 DIHED = 5345.6356 1-4 NB = 1787.2729 1-4 EEL = 24415.7392 VDWAALS = 30358.0549 EELEC = -312638.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 111554.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195673.7193 EKtot = 49621.6793 EPtot = -245295.3987 BOND = 1383.3958 ANGLE = 3707.2600 DIHED = 5414.8931 1-4 NB = 1783.3419 1-4 EEL = 24401.9577 VDWAALS = 30199.3969 EELEC = -312185.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 111555.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195675.6385 EKtot = 49888.5523 EPtot = -245564.1908 BOND = 1374.1509 ANGLE = 3687.2072 DIHED = 5410.4929 1-4 NB = 1801.7526 1-4 EEL = 24350.5179 VDWAALS = 30216.7687 EELEC = -312405.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 111556.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195673.9581 EKtot = 49926.3611 EPtot = -245600.3192 BOND = 1345.1697 ANGLE = 3712.8394 DIHED = 5362.8776 1-4 NB = 1789.9778 1-4 EEL = 24383.1377 VDWAALS = 29916.7072 EELEC = -312111.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 111557.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195673.5862 EKtot = 49819.7870 EPtot = -245493.3732 BOND = 1419.7625 ANGLE = 3679.3588 DIHED = 5433.2786 1-4 NB = 1788.5707 1-4 EEL = 24347.5705 VDWAALS = 29958.4294 EELEC = -312120.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 111558.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195675.4233 EKtot = 49957.4608 EPtot = -245632.8841 BOND = 1360.4212 ANGLE = 3708.1338 DIHED = 5368.5196 1-4 NB = 1779.9858 1-4 EEL = 24374.0155 VDWAALS = 30217.9528 EELEC = -312441.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 111559.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195673.9025 EKtot = 49770.9010 EPtot = -245444.8035 BOND = 1449.8895 ANGLE = 3655.8166 DIHED = 5402.8882 1-4 NB = 1791.6740 1-4 EEL = 24389.6010 VDWAALS = 29621.7318 EELEC = -311756.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 111560.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195675.7294 EKtot = 49947.2231 EPtot = -245622.9524 BOND = 1379.3645 ANGLE = 3696.4306 DIHED = 5371.7458 1-4 NB = 1800.2822 1-4 EEL = 24392.1068 VDWAALS = 29737.0344 EELEC = -311999.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 111561.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195677.1760 EKtot = 50121.2119 EPtot = -245798.3880 BOND = 1379.2955 ANGLE = 3674.5950 DIHED = 5408.1389 1-4 NB = 1763.4013 1-4 EEL = 24324.9365 VDWAALS = 29848.5266 EELEC = -312197.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 111562.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195676.4371 EKtot = 50009.0030 EPtot = -245685.4401 BOND = 1369.5403 ANGLE = 3702.4912 DIHED = 5380.7862 1-4 NB = 1790.1219 1-4 EEL = 24328.2462 VDWAALS = 30268.0295 EELEC = -312524.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 111563.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195675.0314 EKtot = 49868.5662 EPtot = -245543.5975 BOND = 1310.6340 ANGLE = 3690.7309 DIHED = 5378.2716 1-4 NB = 1806.0459 1-4 EEL = 24409.5607 VDWAALS = 29900.9810 EELEC = -312039.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 111564.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195675.5140 EKtot = 49785.1348 EPtot = -245460.6488 BOND = 1412.3936 ANGLE = 3669.4409 DIHED = 5469.7921 1-4 NB = 1796.1507 1-4 EEL = 24372.5193 VDWAALS = 30212.5365 EELEC = -312393.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 111565.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195676.3451 EKtot = 49881.9309 EPtot = -245558.2760 BOND = 1369.8389 ANGLE = 3675.8204 DIHED = 5378.1891 1-4 NB = 1755.7781 1-4 EEL = 24365.7528 VDWAALS = 29789.7891 EELEC = -311893.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 111566.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195676.4786 EKtot = 49822.0989 EPtot = -245498.5775 BOND = 1418.8143 ANGLE = 3683.6096 DIHED = 5383.9869 1-4 NB = 1774.6786 1-4 EEL = 24420.1023 VDWAALS = 29727.8839 EELEC = -311907.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 111567.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195675.3632 EKtot = 50037.2640 EPtot = -245712.6272 BOND = 1375.7241 ANGLE = 3663.8742 DIHED = 5425.6211 1-4 NB = 1804.2935 1-4 EEL = 24360.5399 VDWAALS = 29833.7008 EELEC = -312176.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 111568.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195674.3733 EKtot = 49756.3755 EPtot = -245430.7489 BOND = 1372.6457 ANGLE = 3701.9898 DIHED = 5369.3801 1-4 NB = 1786.7881 1-4 EEL = 24416.6533 VDWAALS = 29720.4661 EELEC = -311798.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 111569.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195674.5029 EKtot = 49879.6011 EPtot = -245554.1040 BOND = 1343.0018 ANGLE = 3712.6152 DIHED = 5402.4826 1-4 NB = 1792.8731 1-4 EEL = 24427.1890 VDWAALS = 29800.4921 EELEC = -312032.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 111570.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195674.8168 EKtot = 49747.6665 EPtot = -245422.4833 BOND = 1391.0882 ANGLE = 3677.1357 DIHED = 5434.8684 1-4 NB = 1783.1480 1-4 EEL = 24421.7615 VDWAALS = 30047.1441 EELEC = -312177.6293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 111571.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195676.8452 EKtot = 50048.8255 EPtot = -245725.6707 BOND = 1344.5520 ANGLE = 3618.6453 DIHED = 5397.8082 1-4 NB = 1831.5106 1-4 EEL = 24490.5282 VDWAALS = 29992.4138 EELEC = -312401.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 111572.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195672.2829 EKtot = 49786.2449 EPtot = -245458.5278 BOND = 1375.9346 ANGLE = 3757.7532 DIHED = 5397.8448 1-4 NB = 1795.4717 1-4 EEL = 24310.8166 VDWAALS = 29810.6016 EELEC = -311906.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 111573.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195674.5178 EKtot = 49689.0639 EPtot = -245363.5817 BOND = 1358.9515 ANGLE = 3771.1272 DIHED = 5411.0446 1-4 NB = 1774.4754 1-4 EEL = 24361.6926 VDWAALS = 29981.9839 EELEC = -312022.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 111574.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195675.0049 EKtot = 49681.9904 EPtot = -245356.9953 BOND = 1389.1826 ANGLE = 3769.2014 DIHED = 5418.6763 1-4 NB = 1754.8020 1-4 EEL = 24353.5458 VDWAALS = 29564.3101 EELEC = -311606.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 111575.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195674.4156 EKtot = 49943.2090 EPtot = -245617.6246 BOND = 1343.5918 ANGLE = 3662.6780 DIHED = 5422.7871 1-4 NB = 1823.4736 1-4 EEL = 24450.0687 VDWAALS = 29641.8885 EELEC = -311962.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 111576.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195675.4668 EKtot = 49946.2100 EPtot = -245621.6768 BOND = 1367.1625 ANGLE = 3753.2293 DIHED = 5431.8788 1-4 NB = 1804.5949 1-4 EEL = 24354.7694 VDWAALS = 29624.9115 EELEC = -311958.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 111577.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195675.5735 EKtot = 50089.0573 EPtot = -245764.6308 BOND = 1363.7880 ANGLE = 3700.9287 DIHED = 5381.7266 1-4 NB = 1824.8447 1-4 EEL = 24413.3546 VDWAALS = 29668.6901 EELEC = -312117.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 111578.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195675.2352 EKtot = 49945.7978 EPtot = -245621.0330 BOND = 1383.1023 ANGLE = 3698.6891 DIHED = 5382.7385 1-4 NB = 1836.5851 1-4 EEL = 24421.5964 VDWAALS = 30490.0793 EELEC = -312833.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 111579.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -195673.6929 EKtot = 49502.4016 EPtot = -245176.0945 BOND = 1380.3667 ANGLE = 3731.6353 DIHED = 5429.8511 1-4 NB = 1812.0344 1-4 EEL = 24371.1326 VDWAALS = 30006.4011 EELEC = -311907.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 111580.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195674.8407 EKtot = 50009.5336 EPtot = -245684.3744 BOND = 1424.0643 ANGLE = 3720.5509 DIHED = 5405.1638 1-4 NB = 1803.6404 1-4 EEL = 24385.5056 VDWAALS = 29879.8471 EELEC = -312303.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 111581.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195674.5018 EKtot = 49743.4211 EPtot = -245417.9229 BOND = 1409.9558 ANGLE = 3766.4911 DIHED = 5418.2710 1-4 NB = 1818.3195 1-4 EEL = 24394.7431 VDWAALS = 29785.7671 EELEC = -312011.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 111582.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195674.0073 EKtot = 49775.9312 EPtot = -245449.9386 BOND = 1453.0036 ANGLE = 3706.7864 DIHED = 5421.0743 1-4 NB = 1803.2943 1-4 EEL = 24404.3994 VDWAALS = 30276.4211 EELEC = -312514.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 111583.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195675.2547 EKtot = 49690.6328 EPtot = -245365.8875 BOND = 1419.6145 ANGLE = 3684.7029 DIHED = 5420.4821 1-4 NB = 1786.6838 1-4 EEL = 24414.0120 VDWAALS = 29758.7742 EELEC = -311850.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 111584.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195674.8287 EKtot = 49916.0390 EPtot = -245590.8677 BOND = 1430.2886 ANGLE = 3721.1906 DIHED = 5380.1583 1-4 NB = 1785.0639 1-4 EEL = 24372.3824 VDWAALS = 29928.0532 EELEC = -312208.0048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 111585.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195674.7195 EKtot = 49894.8668 EPtot = -245569.5863 BOND = 1363.8772 ANGLE = 3745.2280 DIHED = 5423.1562 1-4 NB = 1780.6263 1-4 EEL = 24414.8013 VDWAALS = 29877.8943 EELEC = -312175.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 111586.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195674.3509 EKtot = 49902.6289 EPtot = -245576.9798 BOND = 1439.5633 ANGLE = 3767.6552 DIHED = 5385.5818 1-4 NB = 1796.5102 1-4 EEL = 24404.8939 VDWAALS = 30533.5102 EELEC = -312904.6945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 111587.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195674.6049 EKtot = 49814.6848 EPtot = -245489.2897 BOND = 1411.7146 ANGLE = 3722.0845 DIHED = 5383.1746 1-4 NB = 1808.2696 1-4 EEL = 24324.4515 VDWAALS = 29650.3461 EELEC = -311789.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 111588.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195675.9566 EKtot = 50051.2101 EPtot = -245727.1667 BOND = 1434.9418 ANGLE = 3742.7804 DIHED = 5396.5071 1-4 NB = 1796.1208 1-4 EEL = 24367.0273 VDWAALS = 29728.4858 EELEC = -312193.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 111589.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195675.2218 EKtot = 49820.6976 EPtot = -245495.9194 BOND = 1394.3208 ANGLE = 3740.3862 DIHED = 5424.8865 1-4 NB = 1790.0946 1-4 EEL = 24441.0637 VDWAALS = 29789.6651 EELEC = -312076.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 111590.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195674.0534 EKtot = 49963.7423 EPtot = -245637.7957 BOND = 1436.7760 ANGLE = 3763.8703 DIHED = 5404.4166 1-4 NB = 1789.7067 1-4 EEL = 24315.6634 VDWAALS = 29713.6386 EELEC = -312061.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 111591.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195672.9445 EKtot = 49840.4092 EPtot = -245513.3537 BOND = 1415.2892 ANGLE = 3795.7612 DIHED = 5423.4992 1-4 NB = 1790.6011 1-4 EEL = 24369.6221 VDWAALS = 29995.1640 EELEC = -312303.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 111592.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195674.4649 EKtot = 49951.3482 EPtot = -245625.8130 BOND = 1396.5223 ANGLE = 3777.7251 DIHED = 5391.8132 1-4 NB = 1788.9299 1-4 EEL = 24386.2448 VDWAALS = 30647.2887 EELEC = -313014.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 111593.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195673.2776 EKtot = 49746.2203 EPtot = -245419.4978 BOND = 1406.0695 ANGLE = 3795.9079 DIHED = 5409.3323 1-4 NB = 1764.4967 1-4 EEL = 24279.4426 VDWAALS = 29788.3179 EELEC = -311863.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 111594.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195674.5365 EKtot = 49812.7835 EPtot = -245487.3201 BOND = 1409.9891 ANGLE = 3709.9059 DIHED = 5412.0618 1-4 NB = 1791.2162 1-4 EEL = 24397.6489 VDWAALS = 29906.0903 EELEC = -312114.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 111595.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195673.4702 EKtot = 49948.9222 EPtot = -245622.3924 BOND = 1409.3496 ANGLE = 3724.7329 DIHED = 5414.0231 1-4 NB = 1771.2752 1-4 EEL = 24336.2561 VDWAALS = 30053.7925 EELEC = -312331.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 111596.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195672.9569 EKtot = 49676.2636 EPtot = -245349.2204 BOND = 1412.8469 ANGLE = 3738.5008 DIHED = 5376.6735 1-4 NB = 1805.0074 1-4 EEL = 24451.0209 VDWAALS = 29860.6316 EELEC = -311993.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 111597.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195671.9811 EKtot = 49790.4284 EPtot = -245462.4095 BOND = 1396.4447 ANGLE = 3752.7350 DIHED = 5379.2498 1-4 NB = 1767.6097 1-4 EEL = 24357.4667 VDWAALS = 30318.9338 EELEC = -312434.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 111598.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195673.4599 EKtot = 50045.1928 EPtot = -245718.6527 BOND = 1435.0873 ANGLE = 3779.7069 DIHED = 5418.8341 1-4 NB = 1814.9469 1-4 EEL = 24382.6012 VDWAALS = 30309.1607 EELEC = -312858.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 111599.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195674.7061 EKtot = 49986.9894 EPtot = -245661.6955 BOND = 1391.3092 ANGLE = 3710.8667 DIHED = 5415.7686 1-4 NB = 1822.5049 1-4 EEL = 24442.3082 VDWAALS = 30238.6563 EELEC = -312683.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 111600.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195673.9242 EKtot = 49760.2766 EPtot = -245434.2008 BOND = 1403.2269 ANGLE = 3777.6826 DIHED = 5370.0506 1-4 NB = 1793.6081 1-4 EEL = 24398.8712 VDWAALS = 29783.6082 EELEC = -311961.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 111601.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195674.0184 EKtot = 49929.5039 EPtot = -245603.5224 BOND = 1447.6438 ANGLE = 3715.8549 DIHED = 5403.9400 1-4 NB = 1767.8985 1-4 EEL = 24422.2876 VDWAALS = 29976.1243 EELEC = -312337.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 111602.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195674.3739 EKtot = 49873.6965 EPtot = -245548.0705 BOND = 1415.9625 ANGLE = 3649.3115 DIHED = 5421.7938 1-4 NB = 1772.3107 1-4 EEL = 24398.6547 VDWAALS = 30152.2426 EELEC = -312358.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 111603.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195673.6778 EKtot = 49876.4237 EPtot = -245550.1016 BOND = 1405.1900 ANGLE = 3698.6284 DIHED = 5388.7681 1-4 NB = 1793.1517 1-4 EEL = 24401.7458 VDWAALS = 29740.9271 EELEC = -311978.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 111604.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195673.2816 EKtot = 50088.1197 EPtot = -245761.4013 BOND = 1352.8802 ANGLE = 3791.1430 DIHED = 5408.6652 1-4 NB = 1782.1474 1-4 EEL = 24395.6557 VDWAALS = 29892.1885 EELEC = -312384.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 111605.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195674.8539 EKtot = 49951.3546 EPtot = -245626.2085 BOND = 1347.5051 ANGLE = 3782.5822 DIHED = 5383.4459 1-4 NB = 1808.9749 1-4 EEL = 24350.9710 VDWAALS = 30229.6155 EELEC = -312529.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 111606.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195673.9012 EKtot = 49670.9008 EPtot = -245344.8020 BOND = 1436.7769 ANGLE = 3685.8526 DIHED = 5402.1335 1-4 NB = 1795.7583 1-4 EEL = 24375.2129 VDWAALS = 29746.5639 EELEC = -311787.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 111607.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195674.9841 EKtot = 49642.0267 EPtot = -245317.0108 BOND = 1389.2223 ANGLE = 3623.7770 DIHED = 5396.7980 1-4 NB = 1788.6848 1-4 EEL = 24471.4854 VDWAALS = 29723.5942 EELEC = -311710.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 111608.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195674.6675 EKtot = 50042.6244 EPtot = -245717.2919 BOND = 1411.7861 ANGLE = 3703.3016 DIHED = 5435.8752 1-4 NB = 1794.1546 1-4 EEL = 24416.0281 VDWAALS = 30189.8812 EELEC = -312668.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 111609.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195674.1329 EKtot = 49756.6776 EPtot = -245430.8106 BOND = 1441.6308 ANGLE = 3722.3198 DIHED = 5365.4994 1-4 NB = 1750.5156 1-4 EEL = 24394.2572 VDWAALS = 29857.8686 EELEC = -311962.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 111610.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195674.0297 EKtot = 49707.1146 EPtot = -245381.1443 BOND = 1353.7687 ANGLE = 3751.7704 DIHED = 5394.7191 1-4 NB = 1821.4757 1-4 EEL = 24342.5179 VDWAALS = 29884.2929 EELEC = -311929.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 111611.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195676.0745 EKtot = 49761.5750 EPtot = -245437.6496 BOND = 1386.3828 ANGLE = 3641.5507 DIHED = 5425.7034 1-4 NB = 1777.9592 1-4 EEL = 24365.0152 VDWAALS = 29928.5577 EELEC = -311962.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 111612.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195675.7423 EKtot = 49898.9580 EPtot = -245574.7003 BOND = 1394.6169 ANGLE = 3711.3935 DIHED = 5399.2667 1-4 NB = 1794.4978 1-4 EEL = 24457.4425 VDWAALS = 30024.7040 EELEC = -312356.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 111613.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195675.9590 EKtot = 49945.0697 EPtot = -245621.0287 BOND = 1405.3233 ANGLE = 3720.7411 DIHED = 5365.7440 1-4 NB = 1778.8100 1-4 EEL = 24373.5386 VDWAALS = 30095.2034 EELEC = -312360.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 111614.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195674.7645 EKtot = 49698.0303 EPtot = -245372.7948 BOND = 1407.8403 ANGLE = 3711.2171 DIHED = 5370.7114 1-4 NB = 1781.7688 1-4 EEL = 24422.0833 VDWAALS = 29661.8156 EELEC = -311728.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 111615.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195672.8984 EKtot = 49858.4189 EPtot = -245531.3173 BOND = 1411.6974 ANGLE = 3699.5552 DIHED = 5398.7382 1-4 NB = 1800.5496 1-4 EEL = 24330.0906 VDWAALS = 30682.9765 EELEC = -312854.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 111616.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -195674.8297 EKtot = 49499.0936 EPtot = -245173.9233 BOND = 1411.9426 ANGLE = 3704.8763 DIHED = 5398.4665 1-4 NB = 1819.9560 1-4 EEL = 24395.6859 VDWAALS = 29627.4754 EELEC = -311532.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 111617.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195673.8004 EKtot = 49635.0929 EPtot = -245308.8933 BOND = 1404.9122 ANGLE = 3707.8630 DIHED = 5415.9267 1-4 NB = 1808.9026 1-4 EEL = 24414.8915 VDWAALS = 30072.4111 EELEC = -312133.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 111618.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195676.0915 EKtot = 50131.7641 EPtot = -245807.8556 BOND = 1380.2002 ANGLE = 3637.3377 DIHED = 5399.0972 1-4 NB = 1793.0417 1-4 EEL = 24465.5919 VDWAALS = 30142.9183 EELEC = -312626.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 111619.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195675.2316 EKtot = 49747.5295 EPtot = -245422.7611 BOND = 1402.9056 ANGLE = 3772.9023 DIHED = 5420.8574 1-4 NB = 1805.3076 1-4 EEL = 24379.8626 VDWAALS = 29730.8354 EELEC = -311935.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 111620.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195674.9375 EKtot = 50028.8960 EPtot = -245703.8336 BOND = 1404.9454 ANGLE = 3674.7021 DIHED = 5416.1328 1-4 NB = 1813.5024 1-4 EEL = 24419.1455 VDWAALS = 30288.8285 EELEC = -312721.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 111621.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195675.0065 EKtot = 49856.4591 EPtot = -245531.4656 BOND = 1386.7517 ANGLE = 3730.9397 DIHED = 5380.7994 1-4 NB = 1781.2685 1-4 EEL = 24417.4050 VDWAALS = 30024.1253 EELEC = -312252.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 111622.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195674.8034 EKtot = 49691.3581 EPtot = -245366.1615 BOND = 1473.6677 ANGLE = 3694.6691 DIHED = 5390.4695 1-4 NB = 1761.1482 1-4 EEL = 24306.3885 VDWAALS = 30152.2394 EELEC = -312144.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 111623.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195673.5374 EKtot = 49929.7856 EPtot = -245603.3231 BOND = 1414.0219 ANGLE = 3831.4852 DIHED = 5384.2351 1-4 NB = 1759.8779 1-4 EEL = 24285.2091 VDWAALS = 29629.2068 EELEC = -311907.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 111624.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195673.7524 EKtot = 50000.1793 EPtot = -245673.9316 BOND = 1354.9482 ANGLE = 3696.4832 DIHED = 5405.4208 1-4 NB = 1755.6492 1-4 EEL = 24424.8229 VDWAALS = 29840.7079 EELEC = -312151.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 111625.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195673.8086 EKtot = 49930.0711 EPtot = -245603.8797 BOND = 1413.3355 ANGLE = 3680.7470 DIHED = 5387.2907 1-4 NB = 1770.2327 1-4 EEL = 24384.6743 VDWAALS = 29675.8330 EELEC = -311915.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 111626.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195674.4105 EKtot = 49905.8058 EPtot = -245580.2164 BOND = 1357.5796 ANGLE = 3698.8357 DIHED = 5367.1925 1-4 NB = 1797.8193 1-4 EEL = 24406.7284 VDWAALS = 29827.6126 EELEC = -312035.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 111627.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -195674.8353 EKtot = 49545.9087 EPtot = -245220.7440 BOND = 1390.5780 ANGLE = 3723.8241 DIHED = 5391.4109 1-4 NB = 1788.1042 1-4 EEL = 24317.3154 VDWAALS = 29975.3136 EELEC = -311807.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 111628.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -195674.2623 EKtot = 49509.9411 EPtot = -245184.2034 BOND = 1368.3085 ANGLE = 3689.6201 DIHED = 5390.1509 1-4 NB = 1795.4525 1-4 EEL = 24454.3210 VDWAALS = 29557.3733 EELEC = -311439.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 111629.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195673.8307 EKtot = 49822.0203 EPtot = -245495.8510 BOND = 1399.2277 ANGLE = 3682.4669 DIHED = 5357.6864 1-4 NB = 1786.4616 1-4 EEL = 24349.0045 VDWAALS = 29493.5174 EELEC = -311564.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 111630.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195674.0758 EKtot = 49808.6312 EPtot = -245482.7070 BOND = 1393.0128 ANGLE = 3696.6265 DIHED = 5404.4138 1-4 NB = 1791.9688 1-4 EEL = 24407.3176 VDWAALS = 30029.0518 EELEC = -312205.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 111631.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -195675.4235 EKtot = 49524.2651 EPtot = -245199.6886 BOND = 1341.8464 ANGLE = 3649.9464 DIHED = 5414.8494 1-4 NB = 1785.7781 1-4 EEL = 24431.7002 VDWAALS = 29924.4880 EELEC = -311748.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 111632.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195674.9439 EKtot = 49863.1811 EPtot = -245538.1250 BOND = 1349.5410 ANGLE = 3701.3876 DIHED = 5394.7103 1-4 NB = 1784.6174 1-4 EEL = 24395.0246 VDWAALS = 29894.7171 EELEC = -312058.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 111633.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195675.4907 EKtot = 49884.8634 EPtot = -245560.3541 BOND = 1381.0544 ANGLE = 3742.6907 DIHED = 5388.2600 1-4 NB = 1808.0008 1-4 EEL = 24390.4436 VDWAALS = 29620.1013 EELEC = -311890.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 111634.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195675.4300 EKtot = 49888.5251 EPtot = -245563.9551 BOND = 1383.8627 ANGLE = 3685.4190 DIHED = 5401.0407 1-4 NB = 1808.2343 1-4 EEL = 24412.0585 VDWAALS = 30140.5123 EELEC = -312395.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 111635.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195675.2894 EKtot = 50036.6925 EPtot = -245711.9819 BOND = 1334.1765 ANGLE = 3740.7123 DIHED = 5365.3973 1-4 NB = 1811.0601 1-4 EEL = 24377.4159 VDWAALS = 29859.5200 EELEC = -312200.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 111636.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195675.6818 EKtot = 49891.4792 EPtot = -245567.1610 BOND = 1390.2825 ANGLE = 3659.7115 DIHED = 5403.8782 1-4 NB = 1791.6842 1-4 EEL = 24395.5525 VDWAALS = 29488.2756 EELEC = -311696.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 111637.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195674.7609 EKtot = 49847.1830 EPtot = -245521.9439 BOND = 1421.9627 ANGLE = 3732.0482 DIHED = 5395.1500 1-4 NB = 1809.5850 1-4 EEL = 24352.8751 VDWAALS = 29385.2711 EELEC = -311618.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 111638.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195676.9635 EKtot = 49938.0716 EPtot = -245615.0351 BOND = 1396.6943 ANGLE = 3694.3631 DIHED = 5362.6199 1-4 NB = 1758.3332 1-4 EEL = 24418.2193 VDWAALS = 29776.9866 EELEC = -312022.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 111639.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195674.3673 EKtot = 49685.7481 EPtot = -245360.1154 BOND = 1407.6084 ANGLE = 3741.3153 DIHED = 5419.1117 1-4 NB = 1783.6925 1-4 EEL = 24332.9852 VDWAALS = 29936.0875 EELEC = -311980.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 111640.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195674.0758 EKtot = 49748.4012 EPtot = -245422.4770 BOND = 1399.9440 ANGLE = 3703.0954 DIHED = 5423.6258 1-4 NB = 1774.2437 1-4 EEL = 24406.2538 VDWAALS = 29810.1378 EELEC = -311939.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 111641.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195674.0398 EKtot = 49925.4010 EPtot = -245599.4408 BOND = 1381.3004 ANGLE = 3726.5259 DIHED = 5406.6565 1-4 NB = 1807.0673 1-4 EEL = 24400.1349 VDWAALS = 29972.9491 EELEC = -312294.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 111642.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195676.1899 EKtot = 49996.9951 EPtot = -245673.1850 BOND = 1376.0462 ANGLE = 3651.3883 DIHED = 5331.0475 1-4 NB = 1807.4342 1-4 EEL = 24455.4220 VDWAALS = 29864.7905 EELEC = -312159.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 111643.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195676.5144 EKtot = 50049.1006 EPtot = -245725.6150 BOND = 1390.9074 ANGLE = 3692.4953 DIHED = 5370.3447 1-4 NB = 1817.0057 1-4 EEL = 24333.9529 VDWAALS = 30121.3950 EELEC = -312451.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 111644.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195676.1311 EKtot = 50005.5839 EPtot = -245681.7149 BOND = 1470.9903 ANGLE = 3748.5856 DIHED = 5380.3603 1-4 NB = 1753.9785 1-4 EEL = 24288.4966 VDWAALS = 29809.7617 EELEC = -312133.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 111645.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195675.7173 EKtot = 49972.7037 EPtot = -245648.4210 BOND = 1447.5020 ANGLE = 3707.8625 DIHED = 5390.2222 1-4 NB = 1777.0730 1-4 EEL = 24457.4382 VDWAALS = 30209.2296 EELEC = -312637.7486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 111646.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195676.2123 EKtot = 49852.9881 EPtot = -245529.2004 BOND = 1415.3177 ANGLE = 3678.3357 DIHED = 5379.6806 1-4 NB = 1790.3537 1-4 EEL = 24410.9010 VDWAALS = 30183.0253 EELEC = -312386.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 111647.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -195672.7334 EKtot = 49585.8106 EPtot = -245258.5440 BOND = 1419.5050 ANGLE = 3730.0631 DIHED = 5444.7969 1-4 NB = 1820.8632 1-4 EEL = 24466.6962 VDWAALS = 30257.2690 EELEC = -312397.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 111648.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195675.4232 EKtot = 49807.6755 EPtot = -245483.0986 BOND = 1415.0252 ANGLE = 3691.4827 DIHED = 5375.0106 1-4 NB = 1798.0684 1-4 EEL = 24401.7399 VDWAALS = 29796.6610 EELEC = -311961.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 111649.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195675.7144 EKtot = 49797.7419 EPtot = -245473.4563 BOND = 1417.2598 ANGLE = 3733.3409 DIHED = 5394.6440 1-4 NB = 1816.5466 1-4 EEL = 24440.5763 VDWAALS = 29952.7003 EELEC = -312228.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 111650.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195673.7445 EKtot = 49680.3857 EPtot = -245354.1301 BOND = 1435.1389 ANGLE = 3716.0796 DIHED = 5409.2409 1-4 NB = 1813.9159 1-4 EEL = 24437.2196 VDWAALS = 30097.9807 EELEC = -312263.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 111651.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195674.7792 EKtot = 49881.9658 EPtot = -245556.7450 BOND = 1376.5832 ANGLE = 3677.7455 DIHED = 5347.3078 1-4 NB = 1794.7156 1-4 EEL = 24416.8753 VDWAALS = 30254.8440 EELEC = -312424.8164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 111652.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195674.2432 EKtot = 49844.5247 EPtot = -245518.7680 BOND = 1416.1443 ANGLE = 3724.4076 DIHED = 5381.8488 1-4 NB = 1790.3396 1-4 EEL = 24343.0960 VDWAALS = 30292.2969 EELEC = -312466.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 111653.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195674.2435 EKtot = 49690.7076 EPtot = -245364.9511 BOND = 1328.7715 ANGLE = 3719.6022 DIHED = 5429.7605 1-4 NB = 1808.2782 1-4 EEL = 24460.9353 VDWAALS = 29915.8025 EELEC = -312028.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 111654.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195675.8068 EKtot = 49726.6388 EPtot = -245402.4456 BOND = 1405.0517 ANGLE = 3698.2823 DIHED = 5374.5626 1-4 NB = 1797.5683 1-4 EEL = 24359.8186 VDWAALS = 29827.7402 EELEC = -311865.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 111655.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195673.9322 EKtot = 50005.8330 EPtot = -245679.7652 BOND = 1413.0671 ANGLE = 3756.5040 DIHED = 5405.4464 1-4 NB = 1770.3449 1-4 EEL = 24339.0706 VDWAALS = 29959.1762 EELEC = -312323.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 111656.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -195674.6661 EKtot = 49558.1577 EPtot = -245232.8238 BOND = 1325.0160 ANGLE = 3724.9742 DIHED = 5418.7867 1-4 NB = 1810.6632 1-4 EEL = 24432.3845 VDWAALS = 29597.7275 EELEC = -311542.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 111657.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -195674.4124 EKtot = 49566.8077 EPtot = -245241.2201 BOND = 1357.6776 ANGLE = 3724.1286 DIHED = 5401.1924 1-4 NB = 1812.1599 1-4 EEL = 24370.1632 VDWAALS = 29688.3939 EELEC = -311594.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 111658.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195672.6419 EKtot = 49726.4552 EPtot = -245399.0971 BOND = 1415.7479 ANGLE = 3722.8580 DIHED = 5391.9344 1-4 NB = 1804.1188 1-4 EEL = 24370.2634 VDWAALS = 29944.4948 EELEC = -312048.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 111659.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195672.8954 EKtot = 49707.4453 EPtot = -245380.3407 BOND = 1361.0950 ANGLE = 3704.4491 DIHED = 5379.7612 1-4 NB = 1792.8177 1-4 EEL = 24417.1616 VDWAALS = 29924.4474 EELEC = -311960.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 111660.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195675.3186 EKtot = 49828.3482 EPtot = -245503.6667 BOND = 1432.2533 ANGLE = 3655.3360 DIHED = 5374.0718 1-4 NB = 1807.1005 1-4 EEL = 24371.7679 VDWAALS = 29920.2650 EELEC = -312064.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 111661.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195675.1411 EKtot = 49884.8388 EPtot = -245559.9799 BOND = 1381.1262 ANGLE = 3680.8403 DIHED = 5366.9151 1-4 NB = 1788.6843 1-4 EEL = 24347.3649 VDWAALS = 29529.0963 EELEC = -311654.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 111662.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -195674.1247 EKtot = 49510.9400 EPtot = -245185.0647 BOND = 1416.6373 ANGLE = 3674.4597 DIHED = 5414.7646 1-4 NB = 1788.6688 1-4 EEL = 24330.8750 VDWAALS = 29969.9631 EELEC = -311780.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 111663.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195673.6649 EKtot = 49591.4339 EPtot = -245265.0989 BOND = 1426.1214 ANGLE = 3697.8544 DIHED = 5407.8737 1-4 NB = 1784.6722 1-4 EEL = 24355.0633 VDWAALS = 29822.4451 EELEC = -311759.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 111664.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195674.2689 EKtot = 49784.6494 EPtot = -245458.9183 BOND = 1398.0783 ANGLE = 3649.4662 DIHED = 5405.1579 1-4 NB = 1788.0431 1-4 EEL = 24459.8395 VDWAALS = 29729.5162 EELEC = -311889.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 111665.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -195673.1415 EKtot = 49602.4051 EPtot = -245275.5466 BOND = 1405.4865 ANGLE = 3736.9289 DIHED = 5410.4112 1-4 NB = 1765.0569 1-4 EEL = 24463.9835 VDWAALS = 29660.1945 EELEC = -311717.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 111666.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195675.8426 EKtot = 50079.8776 EPtot = -245755.7202 BOND = 1363.7888 ANGLE = 3645.7979 DIHED = 5417.8032 1-4 NB = 1785.4620 1-4 EEL = 24380.9892 VDWAALS = 29706.2234 EELEC = -312055.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 111667.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195672.6549 EKtot = 49900.4916 EPtot = -245573.1466 BOND = 1409.8532 ANGLE = 3655.2416 DIHED = 5402.2974 1-4 NB = 1790.9191 1-4 EEL = 24412.9541 VDWAALS = 29823.1158 EELEC = -312067.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 111668.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195674.3046 EKtot = 50019.6009 EPtot = -245693.9055 BOND = 1380.1437 ANGLE = 3737.9560 DIHED = 5371.7876 1-4 NB = 1785.6669 1-4 EEL = 24382.7605 VDWAALS = 29805.7312 EELEC = -312157.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 111669.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195674.1651 EKtot = 49866.7258 EPtot = -245540.8909 BOND = 1365.2667 ANGLE = 3729.4740 DIHED = 5415.3315 1-4 NB = 1800.2859 1-4 EEL = 24412.3783 VDWAALS = 30050.2135 EELEC = -312313.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 111670.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195675.2775 EKtot = 50016.4854 EPtot = -245691.7629 BOND = 1366.8752 ANGLE = 3603.6749 DIHED = 5362.6470 1-4 NB = 1809.5236 1-4 EEL = 24510.9996 VDWAALS = 30060.7427 EELEC = -312406.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 111671.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -195674.5082 EKtot = 49491.1049 EPtot = -245165.6130 BOND = 1420.8478 ANGLE = 3697.9582 DIHED = 5405.2076 1-4 NB = 1785.5560 1-4 EEL = 24326.4959 VDWAALS = 29556.1485 EELEC = -311357.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 111672.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195673.7823 EKtot = 49951.2290 EPtot = -245625.0113 BOND = 1381.3989 ANGLE = 3677.9710 DIHED = 5386.6905 1-4 NB = 1787.8300 1-4 EEL = 24369.9624 VDWAALS = 30430.1779 EELEC = -312659.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 111673.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195675.4040 EKtot = 50171.9572 EPtot = -245847.3613 BOND = 1370.0888 ANGLE = 3669.6821 DIHED = 5387.7992 1-4 NB = 1786.3395 1-4 EEL = 24411.5926 VDWAALS = 29925.9054 EELEC = -312398.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 111674.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195673.8705 EKtot = 49704.7982 EPtot = -245378.6687 BOND = 1444.7211 ANGLE = 3720.3300 DIHED = 5375.3981 1-4 NB = 1776.3822 1-4 EEL = 24405.7090 VDWAALS = 30025.4960 EELEC = -312126.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 111675.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195674.1734 EKtot = 49915.6451 EPtot = -245589.8185 BOND = 1358.9724 ANGLE = 3659.9649 DIHED = 5386.5787 1-4 NB = 1791.6254 1-4 EEL = 24338.6127 VDWAALS = 29947.3849 EELEC = -312072.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 111676.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195673.8187 EKtot = 49838.7320 EPtot = -245512.5508 BOND = 1426.9614 ANGLE = 3642.9989 DIHED = 5405.8496 1-4 NB = 1790.8833 1-4 EEL = 24442.5671 VDWAALS = 29629.4683 EELEC = -311851.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 111677.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195673.6789 EKtot = 49644.7236 EPtot = -245318.4025 BOND = 1401.5761 ANGLE = 3751.1706 DIHED = 5371.0536 1-4 NB = 1812.7878 1-4 EEL = 24323.2775 VDWAALS = 29515.7127 EELEC = -311493.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 111678.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195675.9159 EKtot = 50192.6717 EPtot = -245868.5875 BOND = 1327.2981 ANGLE = 3648.5215 DIHED = 5430.0152 1-4 NB = 1791.1158 1-4 EEL = 24392.5546 VDWAALS = 30006.6352 EELEC = -312464.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 111679.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195674.5571 EKtot = 50015.6496 EPtot = -245690.2067 BOND = 1382.6567 ANGLE = 3655.3298 DIHED = 5392.5063 1-4 NB = 1770.9296 1-4 EEL = 24361.5817 VDWAALS = 29802.7543 EELEC = -312055.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 111680.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195674.4492 EKtot = 49711.2635 EPtot = -245385.7128 BOND = 1386.5706 ANGLE = 3678.8459 DIHED = 5390.9523 1-4 NB = 1797.1374 1-4 EEL = 24440.7170 VDWAALS = 29912.4352 EELEC = -311992.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 111681.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195674.2071 EKtot = 49693.4004 EPtot = -245367.6075 BOND = 1335.6277 ANGLE = 3720.1695 DIHED = 5431.6803 1-4 NB = 1804.7094 1-4 EEL = 24497.0655 VDWAALS = 29829.5927 EELEC = -311986.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 111682.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195676.2106 EKtot = 49840.0790 EPtot = -245516.2896 BOND = 1436.5034 ANGLE = 3596.6747 DIHED = 5456.1554 1-4 NB = 1765.2236 1-4 EEL = 24421.0313 VDWAALS = 30012.4416 EELEC = -312204.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 111683.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195673.5340 EKtot = 49777.8363 EPtot = -245451.3703 BOND = 1404.3172 ANGLE = 3654.4155 DIHED = 5383.2275 1-4 NB = 1772.4106 1-4 EEL = 24429.7303 VDWAALS = 29453.4896 EELEC = -311548.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 111684.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195675.0232 EKtot = 49754.4068 EPtot = -245429.4300 BOND = 1385.5289 ANGLE = 3651.1629 DIHED = 5426.9907 1-4 NB = 1769.2337 1-4 EEL = 24331.7781 VDWAALS = 29712.4733 EELEC = -311706.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 111685.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195674.3425 EKtot = 49993.4779 EPtot = -245667.8205 BOND = 1374.7328 ANGLE = 3629.5297 DIHED = 5385.0885 1-4 NB = 1815.3348 1-4 EEL = 24395.6659 VDWAALS = 29986.8024 EELEC = -312254.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 111686.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195674.8914 EKtot = 49761.1503 EPtot = -245436.0416 BOND = 1346.5755 ANGLE = 3691.2899 DIHED = 5384.1942 1-4 NB = 1791.2325 1-4 EEL = 24401.1892 VDWAALS = 29680.4264 EELEC = -311730.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 111687.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195675.5909 EKtot = 49851.8765 EPtot = -245527.4673 BOND = 1383.8743 ANGLE = 3706.0918 DIHED = 5365.8503 1-4 NB = 1801.0956 1-4 EEL = 24301.9184 VDWAALS = 30211.6524 EELEC = -312297.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 111688.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195675.7058 EKtot = 49792.2584 EPtot = -245467.9642 BOND = 1429.8000 ANGLE = 3680.8290 DIHED = 5404.7311 1-4 NB = 1769.8612 1-4 EEL = 24372.5101 VDWAALS = 29729.3179 EELEC = -311855.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 111689.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195675.9589 EKtot = 50033.2559 EPtot = -245709.2148 BOND = 1371.1817 ANGLE = 3732.4014 DIHED = 5381.4061 1-4 NB = 1794.5748 1-4 EEL = 24396.2669 VDWAALS = 29840.3542 EELEC = -312225.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 111690.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195674.5195 EKtot = 50074.6188 EPtot = -245749.1382 BOND = 1423.1002 ANGLE = 3698.7082 DIHED = 5392.9684 1-4 NB = 1762.9256 1-4 EEL = 24348.5367 VDWAALS = 30133.6783 EELEC = -312509.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 111691.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195673.8754 EKtot = 49958.8799 EPtot = -245632.7553 BOND = 1378.9097 ANGLE = 3675.3492 DIHED = 5395.3798 1-4 NB = 1794.7342 1-4 EEL = 24352.2688 VDWAALS = 29984.6917 EELEC = -312214.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 111692.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195676.2877 EKtot = 49984.5803 EPtot = -245660.8680 BOND = 1374.0878 ANGLE = 3634.5297 DIHED = 5402.8351 1-4 NB = 1771.3454 1-4 EEL = 24360.0094 VDWAALS = 30142.1912 EELEC = -312345.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 111693.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195674.8040 EKtot = 49878.4009 EPtot = -245553.2049 BOND = 1365.2725 ANGLE = 3718.6103 DIHED = 5382.0170 1-4 NB = 1780.7951 1-4 EEL = 24378.9304 VDWAALS = 30338.3175 EELEC = -312517.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 111694.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195675.2062 EKtot = 49902.2849 EPtot = -245577.4911 BOND = 1401.2556 ANGLE = 3705.4439 DIHED = 5407.5584 1-4 NB = 1821.1724 1-4 EEL = 24430.3727 VDWAALS = 29861.5548 EELEC = -312204.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 111695.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195674.9626 EKtot = 49852.0545 EPtot = -245527.0171 BOND = 1388.0218 ANGLE = 3662.6864 DIHED = 5389.0575 1-4 NB = 1789.6183 1-4 EEL = 24397.9715 VDWAALS = 29684.9595 EELEC = -311839.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 111696.000 TEMP(K) = 304.57 PRESS = 0.0 Etot = -195674.4063 EKtot = 50222.1505 EPtot = -245896.5568 BOND = 1420.9161 ANGLE = 3633.4003 DIHED = 5385.3969 1-4 NB = 1786.4363 1-4 EEL = 24336.1087 VDWAALS = 29933.0642 EELEC = -312391.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 111697.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195675.2632 EKtot = 49953.3219 EPtot = -245628.5851 BOND = 1381.1541 ANGLE = 3628.8989 DIHED = 5423.2687 1-4 NB = 1784.9161 1-4 EEL = 24348.9329 VDWAALS = 29923.5947 EELEC = -312119.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 111698.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195675.6898 EKtot = 49711.5545 EPtot = -245387.2444 BOND = 1350.9486 ANGLE = 3736.5766 DIHED = 5381.9907 1-4 NB = 1791.2468 1-4 EEL = 24380.8927 VDWAALS = 29851.5821 EELEC = -311880.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 111699.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195674.4493 EKtot = 49670.2906 EPtot = -245344.7399 BOND = 1423.7072 ANGLE = 3682.2760 DIHED = 5401.6341 1-4 NB = 1774.4423 1-4 EEL = 24391.8661 VDWAALS = 29868.4104 EELEC = -311887.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 111700.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195674.4060 EKtot = 50003.1427 EPtot = -245677.5487 BOND = 1384.9369 ANGLE = 3656.4260 DIHED = 5386.3160 1-4 NB = 1802.5308 1-4 EEL = 24469.5410 VDWAALS = 30154.2675 EELEC = -312531.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 111701.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195673.3374 EKtot = 49894.3375 EPtot = -245567.6749 BOND = 1380.4496 ANGLE = 3717.5759 DIHED = 5389.1049 1-4 NB = 1780.1940 1-4 EEL = 24399.3392 VDWAALS = 30409.3864 EELEC = -312643.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 111702.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195675.6707 EKtot = 50090.2095 EPtot = -245765.8802 BOND = 1337.2038 ANGLE = 3683.8241 DIHED = 5413.0593 1-4 NB = 1808.5034 1-4 EEL = 24452.8778 VDWAALS = 29770.8530 EELEC = -312232.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 111703.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195673.6617 EKtot = 49866.4178 EPtot = -245540.0795 BOND = 1406.7622 ANGLE = 3679.1618 DIHED = 5426.4276 1-4 NB = 1789.6163 1-4 EEL = 24369.5929 VDWAALS = 29615.4443 EELEC = -311827.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 111704.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195673.8323 EKtot = 49791.9953 EPtot = -245465.8276 BOND = 1444.2358 ANGLE = 3621.7210 DIHED = 5422.3778 1-4 NB = 1792.8883 1-4 EEL = 24380.2936 VDWAALS = 29825.3306 EELEC = -311952.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 111705.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195673.8375 EKtot = 49883.1426 EPtot = -245556.9801 BOND = 1412.6381 ANGLE = 3615.6308 DIHED = 5402.4865 1-4 NB = 1796.5994 1-4 EEL = 24421.3227 VDWAALS = 30152.7424 EELEC = -312358.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 111706.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195675.4665 EKtot = 49926.2481 EPtot = -245601.7146 BOND = 1412.6013 ANGLE = 3698.1287 DIHED = 5387.5828 1-4 NB = 1800.4380 1-4 EEL = 24344.5049 VDWAALS = 29758.9439 EELEC = -312003.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 111707.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195673.5521 EKtot = 49700.8392 EPtot = -245374.3912 BOND = 1402.8467 ANGLE = 3698.4524 DIHED = 5387.5775 1-4 NB = 1784.1398 1-4 EEL = 24368.8084 VDWAALS = 29953.6820 EELEC = -311969.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 111708.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195673.9398 EKtot = 49686.2646 EPtot = -245360.2043 BOND = 1414.9848 ANGLE = 3689.2061 DIHED = 5338.9362 1-4 NB = 1823.2808 1-4 EEL = 24457.8587 VDWAALS = 29658.0664 EELEC = -311742.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 111709.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195674.7540 EKtot = 50030.3934 EPtot = -245705.1474 BOND = 1366.8742 ANGLE = 3655.7040 DIHED = 5388.6827 1-4 NB = 1796.3629 1-4 EEL = 24444.3233 VDWAALS = 30090.7775 EELEC = -312447.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 111710.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195674.8577 EKtot = 49819.1729 EPtot = -245494.0306 BOND = 1397.7671 ANGLE = 3662.4733 DIHED = 5369.5833 1-4 NB = 1797.1815 1-4 EEL = 24435.8522 VDWAALS = 29713.8574 EELEC = -311870.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 111711.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195675.5026 EKtot = 49967.3308 EPtot = -245642.8334 BOND = 1356.2262 ANGLE = 3721.3250 DIHED = 5399.2387 1-4 NB = 1819.3491 1-4 EEL = 24392.1950 VDWAALS = 29716.9950 EELEC = -312048.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 111712.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195674.3477 EKtot = 49837.1772 EPtot = -245511.5249 BOND = 1331.9758 ANGLE = 3690.1212 DIHED = 5415.3971 1-4 NB = 1771.3910 1-4 EEL = 24397.5133 VDWAALS = 29875.5610 EELEC = -311993.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 111713.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195674.5666 EKtot = 49846.6488 EPtot = -245521.2154 BOND = 1330.3371 ANGLE = 3665.2946 DIHED = 5396.3394 1-4 NB = 1804.4629 1-4 EEL = 24367.5876 VDWAALS = 29838.3360 EELEC = -311923.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 111714.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195674.5016 EKtot = 49793.2679 EPtot = -245467.7695 BOND = 1370.0600 ANGLE = 3697.4434 DIHED = 5395.4541 1-4 NB = 1770.1441 1-4 EEL = 24375.9450 VDWAALS = 29750.3237 EELEC = -311827.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 111715.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195674.1760 EKtot = 49914.8076 EPtot = -245588.9835 BOND = 1331.7999 ANGLE = 3730.4982 DIHED = 5417.2774 1-4 NB = 1805.8871 1-4 EEL = 24499.6482 VDWAALS = 30147.6159 EELEC = -312521.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 111716.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195674.2640 EKtot = 49823.8094 EPtot = -245498.0734 BOND = 1424.8359 ANGLE = 3630.1780 DIHED = 5434.6362 1-4 NB = 1818.4289 1-4 EEL = 24373.5814 VDWAALS = 30034.0418 EELEC = -312213.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 111717.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195674.7644 EKtot = 49905.0731 EPtot = -245579.8375 BOND = 1432.5557 ANGLE = 3714.8667 DIHED = 5362.8143 1-4 NB = 1764.7854 1-4 EEL = 24357.3343 VDWAALS = 29639.0147 EELEC = -311851.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 111718.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195674.3691 EKtot = 49921.0528 EPtot = -245595.4220 BOND = 1436.9662 ANGLE = 3704.0784 DIHED = 5413.5629 1-4 NB = 1788.6042 1-4 EEL = 24351.2556 VDWAALS = 29736.8269 EELEC = -312026.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 111719.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195674.1102 EKtot = 49711.0322 EPtot = -245385.1424 BOND = 1368.6936 ANGLE = 3729.9741 DIHED = 5406.9319 1-4 NB = 1794.9466 1-4 EEL = 24262.2827 VDWAALS = 29995.8192 EELEC = -311943.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 111720.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195674.4095 EKtot = 49783.4744 EPtot = -245457.8839 BOND = 1408.2586 ANGLE = 3625.4273 DIHED = 5393.3758 1-4 NB = 1807.5916 1-4 EEL = 24476.1464 VDWAALS = 30175.1068 EELEC = -312343.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 111721.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195674.9143 EKtot = 49702.0676 EPtot = -245376.9819 BOND = 1336.8775 ANGLE = 3700.3971 DIHED = 5429.7586 1-4 NB = 1790.3940 1-4 EEL = 24411.8801 VDWAALS = 29877.8821 EELEC = -311924.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 111722.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195673.6537 EKtot = 49917.5823 EPtot = -245591.2360 BOND = 1363.9416 ANGLE = 3757.0631 DIHED = 5438.5141 1-4 NB = 1762.5242 1-4 EEL = 24354.0727 VDWAALS = 29691.7006 EELEC = -311959.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 111723.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195674.3202 EKtot = 49888.5265 EPtot = -245562.8467 BOND = 1359.2754 ANGLE = 3703.6353 DIHED = 5403.1377 1-4 NB = 1792.2240 1-4 EEL = 24423.2749 VDWAALS = 29730.4953 EELEC = -311974.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 111724.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195674.8230 EKtot = 49850.1897 EPtot = -245525.0127 BOND = 1411.4656 ANGLE = 3690.6220 DIHED = 5410.0448 1-4 NB = 1815.7690 1-4 EEL = 24429.0226 VDWAALS = 29946.5693 EELEC = -312228.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 111725.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195674.6001 EKtot = 49896.6897 EPtot = -245571.2898 BOND = 1349.1549 ANGLE = 3651.7829 DIHED = 5372.5876 1-4 NB = 1793.8845 1-4 EEL = 24379.7169 VDWAALS = 30026.9193 EELEC = -312145.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 111726.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195676.8803 EKtot = 50001.9354 EPtot = -245678.8157 BOND = 1365.6966 ANGLE = 3660.2239 DIHED = 5395.8267 1-4 NB = 1814.9923 1-4 EEL = 24440.4886 VDWAALS = 30388.8465 EELEC = -312744.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 111727.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195674.4028 EKtot = 49880.3698 EPtot = -245554.7726 BOND = 1368.9967 ANGLE = 3731.0570 DIHED = 5404.3987 1-4 NB = 1781.8273 1-4 EEL = 24420.1174 VDWAALS = 29689.6047 EELEC = -311950.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 111728.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -195674.7700 EKtot = 49569.4677 EPtot = -245244.2376 BOND = 1390.1439 ANGLE = 3648.5937 DIHED = 5410.2353 1-4 NB = 1815.3111 1-4 EEL = 24413.8859 VDWAALS = 29619.7170 EELEC = -311542.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 111729.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195675.5391 EKtot = 49949.3500 EPtot = -245624.8892 BOND = 1400.3491 ANGLE = 3605.2357 DIHED = 5433.2656 1-4 NB = 1811.2340 1-4 EEL = 24452.8807 VDWAALS = 30035.2382 EELEC = -312363.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 111730.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195674.2555 EKtot = 49932.3076 EPtot = -245606.5631 BOND = 1390.8699 ANGLE = 3651.7891 DIHED = 5462.3618 1-4 NB = 1785.0378 1-4 EEL = 24459.0310 VDWAALS = 30309.0647 EELEC = -312664.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 111731.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195675.0102 EKtot = 49925.0777 EPtot = -245600.0879 BOND = 1425.2202 ANGLE = 3743.1541 DIHED = 5377.5807 1-4 NB = 1787.0238 1-4 EEL = 24386.8965 VDWAALS = 29628.7808 EELEC = -311948.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 111732.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195676.2542 EKtot = 50015.5131 EPtot = -245691.7673 BOND = 1400.7817 ANGLE = 3692.5313 DIHED = 5422.0134 1-4 NB = 1810.7874 1-4 EEL = 24408.8712 VDWAALS = 29881.4751 EELEC = -312308.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 111733.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195675.7846 EKtot = 50106.6196 EPtot = -245782.4042 BOND = 1400.1441 ANGLE = 3662.6605 DIHED = 5399.5333 1-4 NB = 1816.5794 1-4 EEL = 24413.8695 VDWAALS = 29546.0019 EELEC = -312021.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 111734.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195675.2308 EKtot = 49893.6740 EPtot = -245568.9048 BOND = 1349.2178 ANGLE = 3700.4723 DIHED = 5398.8601 1-4 NB = 1775.2727 1-4 EEL = 24435.9375 VDWAALS = 30027.7176 EELEC = -312256.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 111735.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195673.6680 EKtot = 49797.7774 EPtot = -245471.4454 BOND = 1375.0519 ANGLE = 3691.9070 DIHED = 5382.0961 1-4 NB = 1787.1050 1-4 EEL = 24413.5453 VDWAALS = 29911.3028 EELEC = -312032.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 111736.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195675.2978 EKtot = 49681.3993 EPtot = -245356.6972 BOND = 1405.9655 ANGLE = 3722.8999 DIHED = 5376.5518 1-4 NB = 1794.3019 1-4 EEL = 24398.7714 VDWAALS = 30462.4506 EELEC = -312517.6383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 111737.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195674.7423 EKtot = 49721.3873 EPtot = -245396.1296 BOND = 1402.0583 ANGLE = 3700.1867 DIHED = 5444.1313 1-4 NB = 1805.2609 1-4 EEL = 24422.1813 VDWAALS = 29796.0305 EELEC = -311965.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 111738.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195675.3151 EKtot = 49756.8586 EPtot = -245432.1737 BOND = 1380.8330 ANGLE = 3726.8833 DIHED = 5384.9518 1-4 NB = 1797.5025 1-4 EEL = 24402.4767 VDWAALS = 30014.3431 EELEC = -312139.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 111739.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195674.0878 EKtot = 49710.6781 EPtot = -245384.7659 BOND = 1419.4955 ANGLE = 3731.0014 DIHED = 5406.9316 1-4 NB = 1799.6053 1-4 EEL = 24408.9087 VDWAALS = 30045.1398 EELEC = -312195.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 111740.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195673.3234 EKtot = 49812.5441 EPtot = -245485.8675 BOND = 1459.4460 ANGLE = 3768.4970 DIHED = 5435.7743 1-4 NB = 1774.3583 1-4 EEL = 24383.0970 VDWAALS = 29694.4030 EELEC = -312001.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 111741.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195673.6614 EKtot = 49826.0420 EPtot = -245499.7034 BOND = 1434.0972 ANGLE = 3765.9719 DIHED = 5403.7567 1-4 NB = 1786.0402 1-4 EEL = 24317.6566 VDWAALS = 29758.3274 EELEC = -311965.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 111742.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195675.6659 EKtot = 49941.1086 EPtot = -245616.7745 BOND = 1383.9467 ANGLE = 3762.2390 DIHED = 5407.4797 1-4 NB = 1760.7682 1-4 EEL = 24289.0096 VDWAALS = 29520.0744 EELEC = -311740.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 111743.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -195675.3878 EKtot = 49572.7146 EPtot = -245248.1023 BOND = 1401.2936 ANGLE = 3755.4709 DIHED = 5404.3148 1-4 NB = 1778.2777 1-4 EEL = 24384.5515 VDWAALS = 29541.9712 EELEC = -311513.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 111744.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195677.5917 EKtot = 49890.2651 EPtot = -245567.8568 BOND = 1400.7979 ANGLE = 3603.0981 DIHED = 5375.7888 1-4 NB = 1789.4887 1-4 EEL = 24444.1527 VDWAALS = 29640.2230 EELEC = -311821.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 111745.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195675.2977 EKtot = 49904.4246 EPtot = -245579.7224 BOND = 1456.9247 ANGLE = 3742.3907 DIHED = 5363.8145 1-4 NB = 1767.6207 1-4 EEL = 24285.7631 VDWAALS = 29997.3949 EELEC = -312193.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 111746.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195675.5748 EKtot = 49963.6577 EPtot = -245639.2325 BOND = 1396.6934 ANGLE = 3719.6888 DIHED = 5372.0834 1-4 NB = 1785.2984 1-4 EEL = 24297.3120 VDWAALS = 29770.8847 EELEC = -311981.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 111747.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195673.4042 EKtot = 49762.9110 EPtot = -245436.3152 BOND = 1403.0656 ANGLE = 3733.4143 DIHED = 5373.0268 1-4 NB = 1772.3674 1-4 EEL = 24361.1919 VDWAALS = 30106.1861 EELEC = -312185.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 111748.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195673.9021 EKtot = 49978.2285 EPtot = -245652.1307 BOND = 1433.9694 ANGLE = 3667.2276 DIHED = 5388.4130 1-4 NB = 1787.9534 1-4 EEL = 24366.7008 VDWAALS = 30181.1850 EELEC = -312477.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 111749.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195675.5774 EKtot = 49836.5069 EPtot = -245512.0843 BOND = 1430.6310 ANGLE = 3689.8138 DIHED = 5390.7395 1-4 NB = 1780.0019 1-4 EEL = 24405.6550 VDWAALS = 29742.2175 EELEC = -311951.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 111750.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195675.2729 EKtot = 49666.3254 EPtot = -245341.5983 BOND = 1436.2325 ANGLE = 3692.5008 DIHED = 5382.7020 1-4 NB = 1814.3145 1-4 EEL = 24358.7531 VDWAALS = 30478.4499 EELEC = -312504.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 111751.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195675.2306 EKtot = 49930.3722 EPtot = -245605.6028 BOND = 1370.9876 ANGLE = 3752.0785 DIHED = 5374.6374 1-4 NB = 1785.9220 1-4 EEL = 24365.9840 VDWAALS = 29890.4323 EELEC = -312145.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 111752.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195674.6948 EKtot = 49968.3662 EPtot = -245643.0610 BOND = 1360.8144 ANGLE = 3706.6272 DIHED = 5356.5962 1-4 NB = 1769.2143 1-4 EEL = 24425.5755 VDWAALS = 29986.9470 EELEC = -312248.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 111753.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195675.7998 EKtot = 49923.8408 EPtot = -245599.6405 BOND = 1401.9053 ANGLE = 3611.9720 DIHED = 5364.7666 1-4 NB = 1798.1904 1-4 EEL = 24440.1592 VDWAALS = 29589.3822 EELEC = -311806.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 111754.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195675.0614 EKtot = 49747.3637 EPtot = -245422.4251 BOND = 1409.3606 ANGLE = 3711.9717 DIHED = 5434.8907 1-4 NB = 1788.2100 1-4 EEL = 24405.4959 VDWAALS = 29897.3998 EELEC = -312069.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 111755.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195674.3291 EKtot = 49986.3721 EPtot = -245660.7011 BOND = 1359.8846 ANGLE = 3716.3740 DIHED = 5371.4956 1-4 NB = 1798.8262 1-4 EEL = 24437.5007 VDWAALS = 29897.4140 EELEC = -312242.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 111756.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195674.0197 EKtot = 49772.5699 EPtot = -245446.5897 BOND = 1369.0766 ANGLE = 3730.9954 DIHED = 5417.3181 1-4 NB = 1790.4732 1-4 EEL = 24423.2226 VDWAALS = 30462.9183 EELEC = -312640.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 111757.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195672.4883 EKtot = 49824.6006 EPtot = -245497.0889 BOND = 1410.5934 ANGLE = 3701.2296 DIHED = 5366.1780 1-4 NB = 1803.4915 1-4 EEL = 24395.8487 VDWAALS = 30038.0335 EELEC = -312212.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 111758.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195673.7265 EKtot = 50033.6210 EPtot = -245707.3475 BOND = 1421.5452 ANGLE = 3678.4935 DIHED = 5365.8137 1-4 NB = 1795.2658 1-4 EEL = 24429.5790 VDWAALS = 30134.5463 EELEC = -312532.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 111759.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195674.5500 EKtot = 49781.7750 EPtot = -245456.3250 BOND = 1402.4591 ANGLE = 3695.3866 DIHED = 5372.9507 1-4 NB = 1812.0382 1-4 EEL = 24490.6755 VDWAALS = 29951.4218 EELEC = -312181.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 111760.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195674.2341 EKtot = 49969.7136 EPtot = -245643.9478 BOND = 1406.5946 ANGLE = 3685.6667 DIHED = 5395.4888 1-4 NB = 1784.5691 1-4 EEL = 24418.8246 VDWAALS = 30090.9968 EELEC = -312426.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 111761.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195675.0921 EKtot = 50060.9933 EPtot = -245736.0854 BOND = 1367.5191 ANGLE = 3690.6515 DIHED = 5427.1923 1-4 NB = 1780.0178 1-4 EEL = 24497.3737 VDWAALS = 29999.0224 EELEC = -312497.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 111762.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195673.8920 EKtot = 50004.3195 EPtot = -245678.2115 BOND = 1407.3564 ANGLE = 3678.4792 DIHED = 5418.4657 1-4 NB = 1799.3775 1-4 EEL = 24444.2456 VDWAALS = 29979.0552 EELEC = -312405.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 111763.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195673.5611 EKtot = 49928.0068 EPtot = -245601.5679 BOND = 1410.9944 ANGLE = 3678.6062 DIHED = 5371.9529 1-4 NB = 1796.2164 1-4 EEL = 24413.9649 VDWAALS = 29965.2778 EELEC = -312238.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 111764.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195673.6862 EKtot = 49710.3728 EPtot = -245384.0590 BOND = 1392.9309 ANGLE = 3733.1969 DIHED = 5375.7056 1-4 NB = 1780.4142 1-4 EEL = 24446.1038 VDWAALS = 29935.6073 EELEC = -312048.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 111765.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195675.6914 EKtot = 50000.5946 EPtot = -245676.2861 BOND = 1387.8807 ANGLE = 3668.4005 DIHED = 5397.3527 1-4 NB = 1770.2449 1-4 EEL = 24449.9412 VDWAALS = 29939.6640 EELEC = -312289.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 111766.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195673.9321 EKtot = 49774.6153 EPtot = -245448.5474 BOND = 1402.6264 ANGLE = 3709.9331 DIHED = 5438.9675 1-4 NB = 1807.7631 1-4 EEL = 24465.8259 VDWAALS = 30203.0003 EELEC = -312476.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 111767.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195674.8791 EKtot = 49950.9456 EPtot = -245625.8246 BOND = 1399.3352 ANGLE = 3703.6623 DIHED = 5425.5140 1-4 NB = 1780.3437 1-4 EEL = 24433.9363 VDWAALS = 29727.0656 EELEC = -312095.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 111768.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195675.3506 EKtot = 50069.6581 EPtot = -245745.0087 BOND = 1388.8392 ANGLE = 3689.9513 DIHED = 5428.0331 1-4 NB = 1782.4785 1-4 EEL = 24439.9588 VDWAALS = 29490.5577 EELEC = -311964.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 111769.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195674.2658 EKtot = 50015.3009 EPtot = -245689.5667 BOND = 1421.2770 ANGLE = 3683.5940 DIHED = 5367.1459 1-4 NB = 1791.1478 1-4 EEL = 24537.8993 VDWAALS = 29708.3408 EELEC = -312198.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 111770.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195674.7107 EKtot = 49823.9517 EPtot = -245498.6624 BOND = 1402.8155 ANGLE = 3651.7913 DIHED = 5403.2600 1-4 NB = 1801.8439 1-4 EEL = 24388.1155 VDWAALS = 29647.2299 EELEC = -311793.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 111771.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195673.9793 EKtot = 49698.0065 EPtot = -245371.9858 BOND = 1335.4752 ANGLE = 3782.0273 DIHED = 5394.8686 1-4 NB = 1779.8739 1-4 EEL = 24424.7075 VDWAALS = 30034.7546 EELEC = -312123.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 111772.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195673.5807 EKtot = 49918.4935 EPtot = -245592.0742 BOND = 1352.9416 ANGLE = 3744.0183 DIHED = 5438.1802 1-4 NB = 1827.0529 1-4 EEL = 24420.4695 VDWAALS = 30274.3058 EELEC = -312649.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 111773.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195674.6657 EKtot = 49887.4768 EPtot = -245562.1424 BOND = 1378.6315 ANGLE = 3720.2209 DIHED = 5406.6284 1-4 NB = 1792.4871 1-4 EEL = 24423.2030 VDWAALS = 29601.6682 EELEC = -311884.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 111774.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195674.7093 EKtot = 50132.1593 EPtot = -245806.8687 BOND = 1434.7133 ANGLE = 3675.6356 DIHED = 5406.1124 1-4 NB = 1773.3505 1-4 EEL = 24350.4886 VDWAALS = 30030.1448 EELEC = -312477.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 111775.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195673.6776 EKtot = 49693.6004 EPtot = -245367.2780 BOND = 1342.4630 ANGLE = 3667.1492 DIHED = 5375.4405 1-4 NB = 1796.4354 1-4 EEL = 24483.5807 VDWAALS = 30201.6486 EELEC = -312233.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 111776.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195673.9247 EKtot = 49762.1804 EPtot = -245436.1051 BOND = 1366.4015 ANGLE = 3692.7538 DIHED = 5395.2870 1-4 NB = 1798.9150 1-4 EEL = 24427.8569 VDWAALS = 30227.0415 EELEC = -312344.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 111777.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195673.6389 EKtot = 49914.1047 EPtot = -245587.7436 BOND = 1439.3900 ANGLE = 3718.2861 DIHED = 5434.1689 1-4 NB = 1798.0077 1-4 EEL = 24432.8637 VDWAALS = 29707.5040 EELEC = -312117.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 111778.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195675.5303 EKtot = 50165.0944 EPtot = -245840.6247 BOND = 1341.5871 ANGLE = 3680.6011 DIHED = 5387.4719 1-4 NB = 1767.3365 1-4 EEL = 24402.9688 VDWAALS = 29987.9031 EELEC = -312408.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 111779.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195673.2357 EKtot = 49752.3214 EPtot = -245425.5571 BOND = 1414.3417 ANGLE = 3717.5772 DIHED = 5433.6051 1-4 NB = 1786.3833 1-4 EEL = 24345.4973 VDWAALS = 29823.5174 EELEC = -311946.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 111780.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195673.9911 EKtot = 49777.5784 EPtot = -245451.5694 BOND = 1397.0174 ANGLE = 3679.2171 DIHED = 5390.7855 1-4 NB = 1762.4231 1-4 EEL = 24349.1175 VDWAALS = 29892.9474 EELEC = -311923.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 111781.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195674.6481 EKtot = 49832.2138 EPtot = -245506.8619 BOND = 1339.1152 ANGLE = 3677.8971 DIHED = 5385.6817 1-4 NB = 1830.4952 1-4 EEL = 24465.2421 VDWAALS = 29632.0708 EELEC = -311837.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 111782.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195674.4511 EKtot = 49641.6341 EPtot = -245316.0852 BOND = 1384.2613 ANGLE = 3641.4653 DIHED = 5406.9531 1-4 NB = 1829.3838 1-4 EEL = 24464.0341 VDWAALS = 29711.9488 EELEC = -311754.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 111783.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195674.6190 EKtot = 49895.5724 EPtot = -245570.1915 BOND = 1391.6953 ANGLE = 3720.8326 DIHED = 5426.5454 1-4 NB = 1771.8395 1-4 EEL = 24421.6761 VDWAALS = 29700.5015 EELEC = -312003.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 111784.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195674.3598 EKtot = 49770.3071 EPtot = -245444.6669 BOND = 1408.5230 ANGLE = 3653.7482 DIHED = 5424.2305 1-4 NB = 1828.8456 1-4 EEL = 24400.3046 VDWAALS = 29936.6743 EELEC = -312096.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 111785.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195673.7094 EKtot = 49730.7192 EPtot = -245404.4285 BOND = 1421.6355 ANGLE = 3772.1489 DIHED = 5417.4800 1-4 NB = 1777.9179 1-4 EEL = 24377.4912 VDWAALS = 30091.2808 EELEC = -312262.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 111786.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195674.1682 EKtot = 49791.3500 EPtot = -245465.5183 BOND = 1401.6394 ANGLE = 3735.5469 DIHED = 5414.6610 1-4 NB = 1831.9745 1-4 EEL = 24353.9584 VDWAALS = 30147.1942 EELEC = -312350.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 111787.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195673.8967 EKtot = 49871.1297 EPtot = -245545.0265 BOND = 1389.8427 ANGLE = 3714.1942 DIHED = 5377.1829 1-4 NB = 1782.5374 1-4 EEL = 24390.0550 VDWAALS = 29971.4357 EELEC = -312170.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 111788.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195674.2866 EKtot = 49919.4109 EPtot = -245593.6976 BOND = 1418.3284 ANGLE = 3650.3371 DIHED = 5407.0640 1-4 NB = 1799.1744 1-4 EEL = 24405.2275 VDWAALS = 30093.2493 EELEC = -312367.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 111789.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195673.2463 EKtot = 49772.6266 EPtot = -245445.8730 BOND = 1409.9389 ANGLE = 3650.1622 DIHED = 5425.9951 1-4 NB = 1776.4591 1-4 EEL = 24463.3322 VDWAALS = 29832.7206 EELEC = -312004.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 111790.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195675.0267 EKtot = 49803.0280 EPtot = -245478.0547 BOND = 1325.9123 ANGLE = 3728.0603 DIHED = 5411.0621 1-4 NB = 1798.6352 1-4 EEL = 24429.2837 VDWAALS = 29505.4769 EELEC = -311676.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 111791.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195674.2810 EKtot = 50008.1802 EPtot = -245682.4613 BOND = 1331.6432 ANGLE = 3668.6171 DIHED = 5403.8436 1-4 NB = 1810.4929 1-4 EEL = 24458.1439 VDWAALS = 29754.6274 EELEC = -312109.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 111792.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195672.6005 EKtot = 49647.8517 EPtot = -245320.4522 BOND = 1418.1652 ANGLE = 3715.7453 DIHED = 5385.2865 1-4 NB = 1758.0452 1-4 EEL = 24471.2016 VDWAALS = 29836.2242 EELEC = -311905.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 111793.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195674.4608 EKtot = 49795.0640 EPtot = -245469.5248 BOND = 1343.7354 ANGLE = 3678.8966 DIHED = 5375.3298 1-4 NB = 1804.5715 1-4 EEL = 24436.5147 VDWAALS = 29976.3061 EELEC = -312084.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 111794.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195673.4751 EKtot = 49941.4840 EPtot = -245614.9592 BOND = 1395.0934 ANGLE = 3753.6335 DIHED = 5388.8603 1-4 NB = 1779.2706 1-4 EEL = 24398.7108 VDWAALS = 29605.4282 EELEC = -311935.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 111795.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195673.4503 EKtot = 49862.2286 EPtot = -245535.6790 BOND = 1387.3825 ANGLE = 3678.0710 DIHED = 5392.9030 1-4 NB = 1777.5810 1-4 EEL = 24391.0003 VDWAALS = 29603.0038 EELEC = -311765.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 111796.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195675.1799 EKtot = 49816.2598 EPtot = -245491.4397 BOND = 1406.0203 ANGLE = 3576.7473 DIHED = 5373.1231 1-4 NB = 1814.1504 1-4 EEL = 24448.7557 VDWAALS = 30060.3470 EELEC = -312170.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 111797.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195674.1156 EKtot = 50069.9599 EPtot = -245744.0754 BOND = 1404.0569 ANGLE = 3710.0710 DIHED = 5359.9030 1-4 NB = 1768.4937 1-4 EEL = 24448.2004 VDWAALS = 30029.4251 EELEC = -312464.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 111798.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195674.5176 EKtot = 49842.4558 EPtot = -245516.9735 BOND = 1424.9137 ANGLE = 3689.9638 DIHED = 5426.2787 1-4 NB = 1788.3480 1-4 EEL = 24408.5811 VDWAALS = 30214.6975 EELEC = -312469.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 111799.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195672.6637 EKtot = 49671.8294 EPtot = -245344.4931 BOND = 1425.5161 ANGLE = 3780.4337 DIHED = 5403.7224 1-4 NB = 1781.9756 1-4 EEL = 24419.0242 VDWAALS = 30366.3061 EELEC = -312521.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 111800.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195674.2475 EKtot = 49726.0606 EPtot = -245400.3081 BOND = 1354.4628 ANGLE = 3754.1681 DIHED = 5417.9175 1-4 NB = 1838.5120 1-4 EEL = 24440.2896 VDWAALS = 29515.7390 EELEC = -311721.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 111801.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195673.8333 EKtot = 49844.0122 EPtot = -245517.8455 BOND = 1412.8512 ANGLE = 3757.6510 DIHED = 5379.4255 1-4 NB = 1797.0997 1-4 EEL = 24388.8493 VDWAALS = 30164.4055 EELEC = -312418.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 111802.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195674.2212 EKtot = 49738.9872 EPtot = -245413.2085 BOND = 1393.2448 ANGLE = 3792.6307 DIHED = 5397.2697 1-4 NB = 1821.8687 1-4 EEL = 24457.5235 VDWAALS = 29947.8688 EELEC = -312223.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 111803.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195674.3125 EKtot = 49821.5293 EPtot = -245495.8418 BOND = 1453.1652 ANGLE = 3726.5908 DIHED = 5387.5690 1-4 NB = 1773.8269 1-4 EEL = 24376.9561 VDWAALS = 29715.3485 EELEC = -311929.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 111804.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195675.2420 EKtot = 49941.6094 EPtot = -245616.8514 BOND = 1378.1682 ANGLE = 3757.8562 DIHED = 5372.5395 1-4 NB = 1818.6818 1-4 EEL = 24451.3522 VDWAALS = 29675.8912 EELEC = -312071.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 111805.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195676.0093 EKtot = 49893.9119 EPtot = -245569.9212 BOND = 1442.6110 ANGLE = 3626.5609 DIHED = 5382.0118 1-4 NB = 1828.2547 1-4 EEL = 24411.2920 VDWAALS = 30236.4941 EELEC = -312497.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 111806.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195676.2742 EKtot = 49968.0093 EPtot = -245644.2835 BOND = 1480.2883 ANGLE = 3660.4601 DIHED = 5405.0563 1-4 NB = 1790.6739 1-4 EEL = 24393.9604 VDWAALS = 30385.8910 EELEC = -312760.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 111807.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195674.8452 EKtot = 49947.5183 EPtot = -245622.3635 BOND = 1423.9915 ANGLE = 3766.9314 DIHED = 5349.6759 1-4 NB = 1792.4157 1-4 EEL = 24381.1339 VDWAALS = 30159.5722 EELEC = -312496.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 111808.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195675.2627 EKtot = 50007.1768 EPtot = -245682.4396 BOND = 1366.7141 ANGLE = 3749.6173 DIHED = 5373.4760 1-4 NB = 1802.2525 1-4 EEL = 24416.0974 VDWAALS = 29986.8451 EELEC = -312377.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 111809.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195676.2919 EKtot = 49780.9748 EPtot = -245457.2667 BOND = 1305.7590 ANGLE = 3714.0595 DIHED = 5401.5292 1-4 NB = 1816.5659 1-4 EEL = 24404.0233 VDWAALS = 29868.5660 EELEC = -311967.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 111810.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195675.6104 EKtot = 49667.0461 EPtot = -245342.6564 BOND = 1379.1566 ANGLE = 3648.8978 DIHED = 5419.6635 1-4 NB = 1790.0401 1-4 EEL = 24477.4140 VDWAALS = 30025.7441 EELEC = -312083.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 111811.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195674.8658 EKtot = 49812.1514 EPtot = -245487.0172 BOND = 1419.3273 ANGLE = 3779.0079 DIHED = 5409.2904 1-4 NB = 1793.7240 1-4 EEL = 24403.5518 VDWAALS = 30070.5110 EELEC = -312362.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 111812.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195675.2690 EKtot = 49746.9452 EPtot = -245422.2143 BOND = 1366.1376 ANGLE = 3627.2105 DIHED = 5363.2026 1-4 NB = 1775.8137 1-4 EEL = 24436.0787 VDWAALS = 30038.3222 EELEC = -312028.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 111813.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195675.1732 EKtot = 49756.2052 EPtot = -245431.3784 BOND = 1370.2978 ANGLE = 3675.2213 DIHED = 5418.2600 1-4 NB = 1818.5523 1-4 EEL = 24452.1863 VDWAALS = 29731.3068 EELEC = -311897.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 111814.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195675.3528 EKtot = 50124.0918 EPtot = -245799.4446 BOND = 1375.6910 ANGLE = 3705.2237 DIHED = 5373.7471 1-4 NB = 1800.5450 1-4 EEL = 24434.7182 VDWAALS = 29676.0139 EELEC = -312165.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 111815.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195675.3461 EKtot = 49926.7402 EPtot = -245602.0863 BOND = 1368.7532 ANGLE = 3690.2147 DIHED = 5401.0214 1-4 NB = 1800.8095 1-4 EEL = 24414.1912 VDWAALS = 29902.7324 EELEC = -312179.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 111816.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195673.1771 EKtot = 49872.5997 EPtot = -245545.7768 BOND = 1435.5693 ANGLE = 3700.4881 DIHED = 5414.4632 1-4 NB = 1795.0644 1-4 EEL = 24430.7891 VDWAALS = 30139.1476 EELEC = -312461.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 111817.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195674.0205 EKtot = 49862.6588 EPtot = -245536.6792 BOND = 1412.1822 ANGLE = 3695.1196 DIHED = 5412.2019 1-4 NB = 1797.8195 1-4 EEL = 24445.2896 VDWAALS = 30039.9172 EELEC = -312339.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 111818.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195674.3394 EKtot = 49799.6137 EPtot = -245473.9531 BOND = 1368.6236 ANGLE = 3748.0496 DIHED = 5411.0904 1-4 NB = 1815.8527 1-4 EEL = 24458.9119 VDWAALS = 30646.9584 EELEC = -312923.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 111819.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195674.8185 EKtot = 50135.4439 EPtot = -245810.2624 BOND = 1410.4259 ANGLE = 3703.8212 DIHED = 5410.7590 1-4 NB = 1788.2361 1-4 EEL = 24424.5258 VDWAALS = 29865.4535 EELEC = -312413.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 111820.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195674.1846 EKtot = 49841.3874 EPtot = -245515.5721 BOND = 1393.7391 ANGLE = 3770.5117 DIHED = 5431.6798 1-4 NB = 1779.4601 1-4 EEL = 24349.2253 VDWAALS = 30233.9147 EELEC = -312474.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 111821.000 TEMP(K) = 304.97 PRESS = 0.0 Etot = -195676.2194 EKtot = 50288.0291 EPtot = -245964.2484 BOND = 1413.4337 ANGLE = 3693.0799 DIHED = 5394.3840 1-4 NB = 1786.5489 1-4 EEL = 24454.6198 VDWAALS = 29946.8424 EELEC = -312653.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 111822.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195674.0246 EKtot = 50097.0089 EPtot = -245771.0335 BOND = 1425.0246 ANGLE = 3746.5998 DIHED = 5394.8679 1-4 NB = 1814.9793 1-4 EEL = 24396.6599 VDWAALS = 30135.9590 EELEC = -312685.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 111823.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195674.8125 EKtot = 49819.5359 EPtot = -245494.3484 BOND = 1345.9216 ANGLE = 3756.5305 DIHED = 5369.1501 1-4 NB = 1797.7655 1-4 EEL = 24403.8175 VDWAALS = 29970.7386 EELEC = -312138.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 111824.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195675.4030 EKtot = 49961.5061 EPtot = -245636.9091 BOND = 1403.2621 ANGLE = 3733.8985 DIHED = 5409.9292 1-4 NB = 1790.1404 1-4 EEL = 24425.1172 VDWAALS = 30115.1997 EELEC = -312514.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 111825.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195674.1369 EKtot = 49707.0196 EPtot = -245381.1565 BOND = 1422.8521 ANGLE = 3660.3220 DIHED = 5392.2552 1-4 NB = 1811.2654 1-4 EEL = 24499.1786 VDWAALS = 29757.8895 EELEC = -311924.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 111826.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195674.9862 EKtot = 49907.6851 EPtot = -245582.6713 BOND = 1387.4926 ANGLE = 3796.9400 DIHED = 5372.0865 1-4 NB = 1809.4995 1-4 EEL = 24502.9296 VDWAALS = 29859.1613 EELEC = -312310.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 111827.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195675.4655 EKtot = 49938.8421 EPtot = -245614.3077 BOND = 1356.4632 ANGLE = 3766.7306 DIHED = 5446.6826 1-4 NB = 1809.5282 1-4 EEL = 24405.9854 VDWAALS = 30218.7007 EELEC = -312618.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 111828.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195674.2496 EKtot = 49861.5871 EPtot = -245535.8367 BOND = 1457.4370 ANGLE = 3630.3853 DIHED = 5389.9325 1-4 NB = 1804.2327 1-4 EEL = 24392.0593 VDWAALS = 30013.8011 EELEC = -312223.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 111829.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195673.9433 EKtot = 49875.7634 EPtot = -245549.7067 BOND = 1429.6282 ANGLE = 3722.6020 DIHED = 5435.1889 1-4 NB = 1812.7097 1-4 EEL = 24402.2279 VDWAALS = 30072.0220 EELEC = -312424.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 111830.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195674.7166 EKtot = 49894.7941 EPtot = -245569.5106 BOND = 1343.3739 ANGLE = 3731.2027 DIHED = 5395.0430 1-4 NB = 1804.9579 1-4 EEL = 24462.6957 VDWAALS = 30093.6577 EELEC = -312400.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 111831.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195673.1067 EKtot = 49743.2657 EPtot = -245416.3724 BOND = 1398.0337 ANGLE = 3785.4367 DIHED = 5402.0536 1-4 NB = 1772.7416 1-4 EEL = 24342.0972 VDWAALS = 30022.0383 EELEC = -312138.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 111832.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195673.1119 EKtot = 49792.8556 EPtot = -245465.9675 BOND = 1407.0927 ANGLE = 3710.1412 DIHED = 5438.7024 1-4 NB = 1801.5227 1-4 EEL = 24400.5718 VDWAALS = 29986.6692 EELEC = -312210.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 111833.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195673.7201 EKtot = 50005.2790 EPtot = -245678.9991 BOND = 1403.1857 ANGLE = 3728.9028 DIHED = 5437.5922 1-4 NB = 1787.3293 1-4 EEL = 24399.2168 VDWAALS = 30148.9899 EELEC = -312584.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 111834.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195674.8031 EKtot = 50043.1160 EPtot = -245717.9190 BOND = 1374.3479 ANGLE = 3717.5912 DIHED = 5458.1104 1-4 NB = 1776.3949 1-4 EEL = 24331.7317 VDWAALS = 29955.6663 EELEC = -312331.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 111835.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195671.5915 EKtot = 49689.5213 EPtot = -245361.1129 BOND = 1383.8403 ANGLE = 3760.8389 DIHED = 5406.7416 1-4 NB = 1783.7816 1-4 EEL = 24385.3803 VDWAALS = 29833.1949 EELEC = -311914.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 111836.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195675.7252 EKtot = 49971.2254 EPtot = -245646.9507 BOND = 1408.8530 ANGLE = 3658.9575 DIHED = 5447.5588 1-4 NB = 1802.7060 1-4 EEL = 24384.7039 VDWAALS = 29844.0157 EELEC = -312193.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 111837.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195673.5779 EKtot = 49799.4241 EPtot = -245473.0020 BOND = 1338.7759 ANGLE = 3723.5042 DIHED = 5408.8144 1-4 NB = 1814.3394 1-4 EEL = 24429.3452 VDWAALS = 29884.8215 EELEC = -312072.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 111838.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195672.6758 EKtot = 49682.6301 EPtot = -245355.3059 BOND = 1375.9055 ANGLE = 3708.4543 DIHED = 5358.7298 1-4 NB = 1800.6371 1-4 EEL = 24449.0297 VDWAALS = 30177.0141 EELEC = -312225.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 111839.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195674.0711 EKtot = 49669.6673 EPtot = -245343.7383 BOND = 1381.1126 ANGLE = 3601.6456 DIHED = 5408.1004 1-4 NB = 1804.7254 1-4 EEL = 24458.8197 VDWAALS = 29962.0011 EELEC = -311960.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 111840.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195674.1801 EKtot = 49927.2562 EPtot = -245601.4363 BOND = 1413.4858 ANGLE = 3751.6672 DIHED = 5350.1706 1-4 NB = 1780.0592 1-4 EEL = 24416.3669 VDWAALS = 29934.6396 EELEC = -312247.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 111841.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195674.2215 EKtot = 49712.6865 EPtot = -245386.9079 BOND = 1386.6827 ANGLE = 3726.6924 DIHED = 5399.8975 1-4 NB = 1810.7978 1-4 EEL = 24386.5713 VDWAALS = 30250.8006 EELEC = -312348.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 111842.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195674.2470 EKtot = 49804.7108 EPtot = -245478.9578 BOND = 1396.4153 ANGLE = 3759.9969 DIHED = 5388.0804 1-4 NB = 1766.4825 1-4 EEL = 24414.5245 VDWAALS = 29493.2578 EELEC = -311697.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 111843.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195675.5242 EKtot = 49969.2680 EPtot = -245644.7921 BOND = 1415.1996 ANGLE = 3674.5428 DIHED = 5407.8722 1-4 NB = 1828.9998 1-4 EEL = 24430.1395 VDWAALS = 30025.4022 EELEC = -312426.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 111844.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195674.3065 EKtot = 49658.5091 EPtot = -245332.8156 BOND = 1418.2905 ANGLE = 3778.2362 DIHED = 5379.6783 1-4 NB = 1823.7012 1-4 EEL = 24438.7937 VDWAALS = 30007.4411 EELEC = -312178.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 111845.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195675.4644 EKtot = 49881.1147 EPtot = -245556.5792 BOND = 1423.5940 ANGLE = 3684.4065 DIHED = 5424.9561 1-4 NB = 1771.5626 1-4 EEL = 24381.0272 VDWAALS = 29800.0742 EELEC = -312042.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 111846.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195675.7550 EKtot = 49846.4861 EPtot = -245522.2410 BOND = 1368.1095 ANGLE = 3651.1095 DIHED = 5377.9303 1-4 NB = 1776.9474 1-4 EEL = 24357.9698 VDWAALS = 29649.6746 EELEC = -311703.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 111847.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195674.3003 EKtot = 50068.6692 EPtot = -245742.9695 BOND = 1413.7955 ANGLE = 3613.1308 DIHED = 5389.9202 1-4 NB = 1772.0502 1-4 EEL = 24389.8172 VDWAALS = 29960.9254 EELEC = -312282.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 111848.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195673.7247 EKtot = 49800.8461 EPtot = -245474.5707 BOND = 1365.5903 ANGLE = 3672.5565 DIHED = 5401.0522 1-4 NB = 1795.9404 1-4 EEL = 24436.4105 VDWAALS = 30053.9429 EELEC = -312200.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 111849.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195675.1423 EKtot = 49795.5328 EPtot = -245470.6751 BOND = 1365.5891 ANGLE = 3724.1303 DIHED = 5373.9787 1-4 NB = 1784.5263 1-4 EEL = 24344.3904 VDWAALS = 29869.3369 EELEC = -311932.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 111850.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195675.3943 EKtot = 49873.7240 EPtot = -245549.1182 BOND = 1394.7059 ANGLE = 3623.6522 DIHED = 5427.6611 1-4 NB = 1791.0896 1-4 EEL = 24441.7853 VDWAALS = 29559.4282 EELEC = -311787.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 111851.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195676.4164 EKtot = 50086.4371 EPtot = -245762.8536 BOND = 1433.0083 ANGLE = 3635.5800 DIHED = 5408.4587 1-4 NB = 1805.4234 1-4 EEL = 24494.6918 VDWAALS = 29931.9795 EELEC = -312471.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 111852.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195674.1009 EKtot = 49867.5392 EPtot = -245541.6401 BOND = 1351.0016 ANGLE = 3735.8069 DIHED = 5402.7493 1-4 NB = 1775.8348 1-4 EEL = 24464.6561 VDWAALS = 29927.1386 EELEC = -312198.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 111853.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195674.3421 EKtot = 49682.4929 EPtot = -245356.8350 BOND = 1384.7694 ANGLE = 3642.7073 DIHED = 5401.4193 1-4 NB = 1798.9008 1-4 EEL = 24472.3716 VDWAALS = 29526.8889 EELEC = -311583.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 111854.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195674.6682 EKtot = 49855.7732 EPtot = -245530.4414 BOND = 1379.6304 ANGLE = 3650.7412 DIHED = 5407.3245 1-4 NB = 1800.5415 1-4 EEL = 24439.8671 VDWAALS = 29909.7889 EELEC = -312118.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 111855.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195674.8584 EKtot = 49709.2054 EPtot = -245384.0638 BOND = 1342.0661 ANGLE = 3618.5012 DIHED = 5442.6890 1-4 NB = 1796.9542 1-4 EEL = 24463.7297 VDWAALS = 29767.1056 EELEC = -311815.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 111856.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195675.0214 EKtot = 49982.3189 EPtot = -245657.3403 BOND = 1347.5383 ANGLE = 3616.8404 DIHED = 5422.3509 1-4 NB = 1815.1686 1-4 EEL = 24465.8184 VDWAALS = 30044.4680 EELEC = -312369.5248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 111857.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195676.4241 EKtot = 50023.5351 EPtot = -245699.9592 BOND = 1355.5870 ANGLE = 3660.8740 DIHED = 5416.2143 1-4 NB = 1815.0624 1-4 EEL = 24441.8149 VDWAALS = 30106.1629 EELEC = -312495.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 111858.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195674.1103 EKtot = 49856.0940 EPtot = -245530.2043 BOND = 1399.7301 ANGLE = 3613.2445 DIHED = 5377.3963 1-4 NB = 1817.3706 1-4 EEL = 24465.8289 VDWAALS = 29853.2184 EELEC = -312056.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 111859.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195675.1003 EKtot = 49880.1438 EPtot = -245555.2442 BOND = 1375.8549 ANGLE = 3678.8692 DIHED = 5467.3031 1-4 NB = 1768.2765 1-4 EEL = 24407.9786 VDWAALS = 30008.4545 EELEC = -312261.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 111860.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195674.2138 EKtot = 49895.6115 EPtot = -245569.8253 BOND = 1360.5212 ANGLE = 3688.4277 DIHED = 5402.7135 1-4 NB = 1768.3275 1-4 EEL = 24370.8646 VDWAALS = 29655.2270 EELEC = -311815.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 111861.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195674.8407 EKtot = 49756.1426 EPtot = -245430.9833 BOND = 1417.4256 ANGLE = 3674.9675 DIHED = 5369.6334 1-4 NB = 1781.0560 1-4 EEL = 24391.6202 VDWAALS = 29937.4454 EELEC = -312003.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 111862.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195675.4943 EKtot = 49908.3395 EPtot = -245583.8338 BOND = 1401.4642 ANGLE = 3669.4172 DIHED = 5401.4994 1-4 NB = 1795.6017 1-4 EEL = 24398.7646 VDWAALS = 30226.1584 EELEC = -312476.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 111863.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195674.4492 EKtot = 49912.6505 EPtot = -245587.0996 BOND = 1406.9606 ANGLE = 3715.5690 DIHED = 5450.4104 1-4 NB = 1786.8838 1-4 EEL = 24399.4023 VDWAALS = 30264.2191 EELEC = -312610.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 111864.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195674.1397 EKtot = 49748.7402 EPtot = -245422.8799 BOND = 1412.0752 ANGLE = 3654.0115 DIHED = 5397.7297 1-4 NB = 1810.7541 1-4 EEL = 24511.0743 VDWAALS = 29717.4740 EELEC = -311925.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 111865.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -195675.0159 EKtot = 49606.3923 EPtot = -245281.4082 BOND = 1363.6742 ANGLE = 3723.4996 DIHED = 5399.1635 1-4 NB = 1785.8808 1-4 EEL = 24396.3560 VDWAALS = 30029.2852 EELEC = -311979.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 111866.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195673.6581 EKtot = 50028.7068 EPtot = -245702.3650 BOND = 1443.9942 ANGLE = 3717.9731 DIHED = 5393.3970 1-4 NB = 1777.0359 1-4 EEL = 24407.6640 VDWAALS = 29948.2330 EELEC = -312390.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 111867.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195675.1889 EKtot = 50007.2548 EPtot = -245682.4437 BOND = 1369.2720 ANGLE = 3739.3431 DIHED = 5408.1750 1-4 NB = 1820.0348 1-4 EEL = 24480.4912 VDWAALS = 29888.6824 EELEC = -312388.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 111868.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195675.7753 EKtot = 49916.1629 EPtot = -245591.9382 BOND = 1447.0072 ANGLE = 3665.4353 DIHED = 5449.3501 1-4 NB = 1789.7942 1-4 EEL = 24369.8530 VDWAALS = 29817.3720 EELEC = -312130.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 111869.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195675.0575 EKtot = 50047.7304 EPtot = -245722.7879 BOND = 1389.1660 ANGLE = 3613.3625 DIHED = 5423.4117 1-4 NB = 1776.2580 1-4 EEL = 24476.6598 VDWAALS = 29888.2997 EELEC = -312289.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 111870.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195674.9411 EKtot = 49686.1308 EPtot = -245361.0720 BOND = 1389.9882 ANGLE = 3614.4605 DIHED = 5388.1565 1-4 NB = 1830.3615 1-4 EEL = 24441.6372 VDWAALS = 30237.6729 EELEC = -312263.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 111871.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195675.4858 EKtot = 49786.9648 EPtot = -245462.4507 BOND = 1409.3536 ANGLE = 3667.5096 DIHED = 5376.3141 1-4 NB = 1791.9686 1-4 EEL = 24379.2628 VDWAALS = 29707.2428 EELEC = -311794.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 111872.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195673.8932 EKtot = 49707.2088 EPtot = -245381.1020 BOND = 1391.9649 ANGLE = 3692.9312 DIHED = 5366.1407 1-4 NB = 1784.3753 1-4 EEL = 24410.2228 VDWAALS = 30090.0239 EELEC = -312116.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 111873.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195675.0205 EKtot = 49728.1759 EPtot = -245403.1964 BOND = 1418.7835 ANGLE = 3682.3445 DIHED = 5423.8184 1-4 NB = 1821.2297 1-4 EEL = 24471.3189 VDWAALS = 29604.9370 EELEC = -311825.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 111874.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195674.7009 EKtot = 49957.7238 EPtot = -245632.4247 BOND = 1347.8832 ANGLE = 3660.8749 DIHED = 5414.8297 1-4 NB = 1792.5197 1-4 EEL = 24453.2033 VDWAALS = 29206.8498 EELEC = -311508.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 111875.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195674.0761 EKtot = 49638.8985 EPtot = -245312.9746 BOND = 1349.6809 ANGLE = 3714.0445 DIHED = 5371.8781 1-4 NB = 1796.3190 1-4 EEL = 24384.4401 VDWAALS = 29741.2777 EELEC = -311670.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 111876.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195673.2786 EKtot = 49777.4274 EPtot = -245450.7060 BOND = 1383.3894 ANGLE = 3708.2836 DIHED = 5431.2158 1-4 NB = 1807.0205 1-4 EEL = 24445.1765 VDWAALS = 29961.3332 EELEC = -312187.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 111877.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195674.4491 EKtot = 50017.0372 EPtot = -245691.4863 BOND = 1370.3174 ANGLE = 3728.0019 DIHED = 5406.4214 1-4 NB = 1770.1641 1-4 EEL = 24429.2328 VDWAALS = 30461.1884 EELEC = -312856.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 111878.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195675.2148 EKtot = 49991.8370 EPtot = -245667.0518 BOND = 1361.0599 ANGLE = 3706.2687 DIHED = 5402.6449 1-4 NB = 1803.7180 1-4 EEL = 24471.5914 VDWAALS = 29578.2178 EELEC = -311990.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 111879.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195675.8051 EKtot = 49778.2101 EPtot = -245454.0152 BOND = 1306.9467 ANGLE = 3682.7897 DIHED = 5384.6109 1-4 NB = 1843.0029 1-4 EEL = 24464.4112 VDWAALS = 29941.8702 EELEC = -312077.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 111880.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195675.3649 EKtot = 49851.3062 EPtot = -245526.6712 BOND = 1351.3457 ANGLE = 3682.3419 DIHED = 5353.6500 1-4 NB = 1831.5924 1-4 EEL = 24504.3013 VDWAALS = 29773.0047 EELEC = -312022.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 111881.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195675.1599 EKtot = 49747.0486 EPtot = -245422.2085 BOND = 1356.1672 ANGLE = 3735.1420 DIHED = 5422.2100 1-4 NB = 1774.6600 1-4 EEL = 24409.1448 VDWAALS = 29722.0202 EELEC = -311841.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 111882.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195674.7504 EKtot = 49746.8531 EPtot = -245421.6034 BOND = 1344.2800 ANGLE = 3708.1515 DIHED = 5396.8578 1-4 NB = 1794.6066 1-4 EEL = 24388.6938 VDWAALS = 30011.5164 EELEC = -312065.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 111883.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195673.9334 EKtot = 49876.0069 EPtot = -245549.9403 BOND = 1417.7455 ANGLE = 3612.7585 DIHED = 5430.5367 1-4 NB = 1798.5207 1-4 EEL = 24452.0296 VDWAALS = 29795.5768 EELEC = -312057.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 111884.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195673.0060 EKtot = 49718.7492 EPtot = -245391.7551 BOND = 1380.3525 ANGLE = 3644.4450 DIHED = 5371.4574 1-4 NB = 1798.5753 1-4 EEL = 24503.4809 VDWAALS = 29734.0877 EELEC = -311824.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 111885.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195675.7141 EKtot = 49948.6160 EPtot = -245624.3302 BOND = 1380.5146 ANGLE = 3654.0772 DIHED = 5372.7173 1-4 NB = 1780.5447 1-4 EEL = 24442.9229 VDWAALS = 30127.7472 EELEC = -312382.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 111886.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195674.0037 EKtot = 49694.4968 EPtot = -245368.5005 BOND = 1406.7855 ANGLE = 3725.9114 DIHED = 5391.0123 1-4 NB = 1780.8116 1-4 EEL = 24482.4129 VDWAALS = 29903.6112 EELEC = -312059.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 111887.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195674.5546 EKtot = 49691.4591 EPtot = -245366.0137 BOND = 1448.4607 ANGLE = 3668.1100 DIHED = 5437.1648 1-4 NB = 1793.7373 1-4 EEL = 24443.6956 VDWAALS = 29562.1268 EELEC = -311719.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 111888.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195674.0402 EKtot = 49697.1197 EPtot = -245371.1599 BOND = 1423.9290 ANGLE = 3682.6319 DIHED = 5348.5291 1-4 NB = 1777.3057 1-4 EEL = 24517.1063 VDWAALS = 29773.9858 EELEC = -311894.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 111889.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195674.5146 EKtot = 49865.5309 EPtot = -245540.0455 BOND = 1438.2389 ANGLE = 3740.4049 DIHED = 5422.8702 1-4 NB = 1779.6806 1-4 EEL = 24392.0898 VDWAALS = 29608.7128 EELEC = -311922.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 111890.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195675.1938 EKtot = 49864.2401 EPtot = -245539.4339 BOND = 1383.7334 ANGLE = 3637.7037 DIHED = 5441.8266 1-4 NB = 1848.5650 1-4 EEL = 24464.9347 VDWAALS = 30052.3593 EELEC = -312368.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 111891.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195673.8381 EKtot = 49779.1516 EPtot = -245452.9897 BOND = 1467.4163 ANGLE = 3749.7357 DIHED = 5413.5538 1-4 NB = 1775.9942 1-4 EEL = 24379.3711 VDWAALS = 30157.9436 EELEC = -312397.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 111892.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195673.7727 EKtot = 49936.9665 EPtot = -245610.7392 BOND = 1394.9119 ANGLE = 3619.0835 DIHED = 5426.4618 1-4 NB = 1776.5803 1-4 EEL = 24511.2981 VDWAALS = 29976.4859 EELEC = -312315.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 111893.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195673.7405 EKtot = 49858.4073 EPtot = -245532.1478 BOND = 1430.2392 ANGLE = 3684.5366 DIHED = 5378.9321 1-4 NB = 1757.6470 1-4 EEL = 24371.5439 VDWAALS = 30005.3299 EELEC = -312160.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 111894.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195674.1509 EKtot = 49827.3139 EPtot = -245501.4649 BOND = 1417.7942 ANGLE = 3710.3403 DIHED = 5373.3717 1-4 NB = 1800.4549 1-4 EEL = 24448.3255 VDWAALS = 29766.7812 EELEC = -312018.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 111895.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195674.7254 EKtot = 49998.3648 EPtot = -245673.0902 BOND = 1403.5445 ANGLE = 3611.9103 DIHED = 5384.6997 1-4 NB = 1804.6750 1-4 EEL = 24440.8385 VDWAALS = 30017.6410 EELEC = -312336.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 111896.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195673.4224 EKtot = 49702.6489 EPtot = -245376.0713 BOND = 1442.5551 ANGLE = 3683.1637 DIHED = 5385.9922 1-4 NB = 1783.3185 1-4 EEL = 24423.6484 VDWAALS = 29796.9105 EELEC = -311891.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 111897.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195676.1072 EKtot = 49999.6302 EPtot = -245675.7374 BOND = 1432.3206 ANGLE = 3674.6700 DIHED = 5378.8684 1-4 NB = 1787.6501 1-4 EEL = 24432.9854 VDWAALS = 30300.7415 EELEC = -312682.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 111898.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195674.5184 EKtot = 49821.9948 EPtot = -245496.5132 BOND = 1375.9000 ANGLE = 3706.7893 DIHED = 5399.7123 1-4 NB = 1798.4682 1-4 EEL = 24347.5875 VDWAALS = 30217.5363 EELEC = -312342.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 111899.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195674.6499 EKtot = 49781.6129 EPtot = -245456.2627 BOND = 1378.3947 ANGLE = 3633.1853 DIHED = 5410.6903 1-4 NB = 1798.9937 1-4 EEL = 24453.3756 VDWAALS = 29436.1977 EELEC = -311567.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 111900.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195675.1053 EKtot = 50006.5412 EPtot = -245681.6465 BOND = 1353.0314 ANGLE = 3694.6247 DIHED = 5404.4904 1-4 NB = 1791.5642 1-4 EEL = 24428.1903 VDWAALS = 29612.8375 EELEC = -311966.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 111901.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195672.6862 EKtot = 49742.3123 EPtot = -245414.9985 BOND = 1413.3833 ANGLE = 3754.3739 DIHED = 5397.4941 1-4 NB = 1785.5095 1-4 EEL = 24475.0210 VDWAALS = 29821.5456 EELEC = -312062.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 111902.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195673.8700 EKtot = 49958.6039 EPtot = -245632.4739 BOND = 1392.9287 ANGLE = 3664.5220 DIHED = 5398.3596 1-4 NB = 1798.5955 1-4 EEL = 24460.8494 VDWAALS = 29754.9830 EELEC = -312102.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 111903.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195674.9592 EKtot = 49939.1808 EPtot = -245614.1400 BOND = 1405.1897 ANGLE = 3634.9693 DIHED = 5356.8714 1-4 NB = 1787.1398 1-4 EEL = 24396.9633 VDWAALS = 29610.7485 EELEC = -311806.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 111904.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195673.9626 EKtot = 49865.6316 EPtot = -245539.5943 BOND = 1434.0581 ANGLE = 3763.5629 DIHED = 5406.6001 1-4 NB = 1753.8876 1-4 EEL = 24394.8175 VDWAALS = 30006.6961 EELEC = -312299.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 111905.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195675.6040 EKtot = 49822.2954 EPtot = -245497.8994 BOND = 1374.7464 ANGLE = 3715.2471 DIHED = 5381.9235 1-4 NB = 1774.2670 1-4 EEL = 24379.3158 VDWAALS = 29440.5614 EELEC = -311563.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 111906.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195674.8052 EKtot = 50025.4810 EPtot = -245700.2862 BOND = 1367.9543 ANGLE = 3708.6974 DIHED = 5414.1358 1-4 NB = 1787.2025 1-4 EEL = 24432.8629 VDWAALS = 29725.4746 EELEC = -312136.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 111907.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195673.8456 EKtot = 49737.7210 EPtot = -245411.5666 BOND = 1440.8726 ANGLE = 3773.2791 DIHED = 5437.6465 1-4 NB = 1762.3612 1-4 EEL = 24401.1798 VDWAALS = 29974.9626 EELEC = -312201.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 111908.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195675.7584 EKtot = 49975.4719 EPtot = -245651.2303 BOND = 1377.0066 ANGLE = 3719.9330 DIHED = 5392.5867 1-4 NB = 1776.2766 1-4 EEL = 24387.7350 VDWAALS = 29808.0126 EELEC = -312112.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 111909.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195673.7810 EKtot = 49733.5732 EPtot = -245407.3543 BOND = 1409.2662 ANGLE = 3630.1326 DIHED = 5404.3503 1-4 NB = 1813.1329 1-4 EEL = 24449.9578 VDWAALS = 29638.9503 EELEC = -311753.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 111910.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195674.1771 EKtot = 49970.5969 EPtot = -245644.7740 BOND = 1355.8271 ANGLE = 3693.7450 DIHED = 5378.3479 1-4 NB = 1790.8169 1-4 EEL = 24419.2831 VDWAALS = 30078.1749 EELEC = -312360.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 111911.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195676.3587 EKtot = 49927.4065 EPtot = -245603.7652 BOND = 1353.6964 ANGLE = 3765.2021 DIHED = 5388.8249 1-4 NB = 1803.6103 1-4 EEL = 24444.6139 VDWAALS = 29776.7603 EELEC = -312136.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 111912.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195675.8184 EKtot = 49865.6725 EPtot = -245541.4910 BOND = 1375.3287 ANGLE = 3746.8732 DIHED = 5410.2115 1-4 NB = 1799.1673 1-4 EEL = 24396.9071 VDWAALS = 29993.8547 EELEC = -312263.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 111913.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195676.1012 EKtot = 49695.6836 EPtot = -245371.7848 BOND = 1375.7029 ANGLE = 3762.4723 DIHED = 5390.3431 1-4 NB = 1777.9254 1-4 EEL = 24398.5228 VDWAALS = 29915.5684 EELEC = -311992.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 111914.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195674.3426 EKtot = 49645.5190 EPtot = -245319.8615 BOND = 1355.0313 ANGLE = 3741.0454 DIHED = 5355.6301 1-4 NB = 1800.7124 1-4 EEL = 24472.5118 VDWAALS = 29826.1280 EELEC = -311870.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 111915.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195673.8942 EKtot = 49774.7927 EPtot = -245448.6870 BOND = 1396.2208 ANGLE = 3602.0198 DIHED = 5376.9133 1-4 NB = 1819.3304 1-4 EEL = 24493.8736 VDWAALS = 30389.6462 EELEC = -312526.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 111916.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -195674.7441 EKtot = 49562.6198 EPtot = -245237.3638 BOND = 1354.3432 ANGLE = 3715.6720 DIHED = 5379.8818 1-4 NB = 1820.6699 1-4 EEL = 24426.9641 VDWAALS = 29977.5884 EELEC = -311912.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 111917.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195673.8326 EKtot = 49709.1972 EPtot = -245383.0298 BOND = 1435.8771 ANGLE = 3803.7835 DIHED = 5415.1848 1-4 NB = 1762.9819 1-4 EEL = 24390.3717 VDWAALS = 29918.3571 EELEC = -312109.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 111918.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195675.5631 EKtot = 49771.5118 EPtot = -245447.0749 BOND = 1377.4355 ANGLE = 3730.2316 DIHED = 5410.8908 1-4 NB = 1786.7714 1-4 EEL = 24419.3672 VDWAALS = 29498.7608 EELEC = -311670.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 111919.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195676.9168 EKtot = 50097.7647 EPtot = -245774.6815 BOND = 1372.2604 ANGLE = 3693.8256 DIHED = 5421.1437 1-4 NB = 1808.3365 1-4 EEL = 24392.0830 VDWAALS = 29745.4335 EELEC = -312207.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 111920.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195675.2601 EKtot = 49870.2518 EPtot = -245545.5119 BOND = 1369.7674 ANGLE = 3681.7297 DIHED = 5460.7104 1-4 NB = 1785.3465 1-4 EEL = 24411.6947 VDWAALS = 29825.9966 EELEC = -312080.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 111921.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195675.1914 EKtot = 49816.2924 EPtot = -245491.4839 BOND = 1382.6625 ANGLE = 3769.8938 DIHED = 5416.1095 1-4 NB = 1800.1222 1-4 EEL = 24425.2775 VDWAALS = 30175.0155 EELEC = -312460.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 111922.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195674.7662 EKtot = 49847.1104 EPtot = -245521.8766 BOND = 1418.3774 ANGLE = 3697.0395 DIHED = 5414.6549 1-4 NB = 1794.3398 1-4 EEL = 24378.5299 VDWAALS = 29755.7660 EELEC = -311980.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 111923.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195673.3753 EKtot = 49688.2390 EPtot = -245361.6143 BOND = 1451.7212 ANGLE = 3765.7811 DIHED = 5407.3084 1-4 NB = 1785.6997 1-4 EEL = 24442.2223 VDWAALS = 29333.1165 EELEC = -311547.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 111924.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195677.0930 EKtot = 49944.1872 EPtot = -245621.2802 BOND = 1391.2512 ANGLE = 3700.4625 DIHED = 5404.0800 1-4 NB = 1795.6908 1-4 EEL = 24412.7011 VDWAALS = 29876.4796 EELEC = -312201.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 111925.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195675.1381 EKtot = 49662.7525 EPtot = -245337.8906 BOND = 1428.0784 ANGLE = 3746.7292 DIHED = 5399.2278 1-4 NB = 1780.7018 1-4 EEL = 24424.6301 VDWAALS = 29784.6470 EELEC = -311901.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 111926.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195674.9912 EKtot = 49751.3848 EPtot = -245426.3759 BOND = 1409.5688 ANGLE = 3726.8711 DIHED = 5451.3535 1-4 NB = 1784.7194 1-4 EEL = 24360.7727 VDWAALS = 30048.3083 EELEC = -312207.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 111927.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195674.0625 EKtot = 49670.8627 EPtot = -245344.9252 BOND = 1338.3177 ANGLE = 3699.0853 DIHED = 5411.2414 1-4 NB = 1798.9010 1-4 EEL = 24454.7311 VDWAALS = 29933.5739 EELEC = -311980.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 111928.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195673.8099 EKtot = 49847.5375 EPtot = -245521.3474 BOND = 1384.5031 ANGLE = 3699.9969 DIHED = 5413.1254 1-4 NB = 1797.6253 1-4 EEL = 24551.1858 VDWAALS = 30066.4028 EELEC = -312434.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 111929.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195675.5391 EKtot = 49788.8530 EPtot = -245464.3921 BOND = 1371.7451 ANGLE = 3717.2071 DIHED = 5369.6524 1-4 NB = 1805.5507 1-4 EEL = 24451.1433 VDWAALS = 29801.4192 EELEC = -311981.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 111930.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195675.2456 EKtot = 49895.5777 EPtot = -245570.8233 BOND = 1412.8218 ANGLE = 3750.3151 DIHED = 5378.9472 1-4 NB = 1789.8799 1-4 EEL = 24411.3527 VDWAALS = 29729.3388 EELEC = -312043.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 111931.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195674.2535 EKtot = 49887.5191 EPtot = -245561.7726 BOND = 1430.0352 ANGLE = 3628.0352 DIHED = 5378.0829 1-4 NB = 1785.4559 1-4 EEL = 24497.2001 VDWAALS = 29300.4408 EELEC = -311581.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 111932.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195674.7424 EKtot = 49868.2137 EPtot = -245542.9560 BOND = 1371.8697 ANGLE = 3757.6235 DIHED = 5398.3145 1-4 NB = 1809.5330 1-4 EEL = 24416.6182 VDWAALS = 29961.3440 EELEC = -312258.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 111933.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195676.8244 EKtot = 49932.3990 EPtot = -245609.2234 BOND = 1371.3260 ANGLE = 3696.1743 DIHED = 5383.2943 1-4 NB = 1811.0976 1-4 EEL = 24421.7847 VDWAALS = 29952.9941 EELEC = -312245.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 111934.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195675.2380 EKtot = 49950.8615 EPtot = -245626.0995 BOND = 1387.4705 ANGLE = 3689.4697 DIHED = 5401.1473 1-4 NB = 1817.6528 1-4 EEL = 24421.7715 VDWAALS = 30235.1485 EELEC = -312578.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 111935.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -195675.8500 EKtot = 49586.5307 EPtot = -245262.3806 BOND = 1376.8018 ANGLE = 3671.9646 DIHED = 5399.2944 1-4 NB = 1802.5379 1-4 EEL = 24434.2138 VDWAALS = 29943.5571 EELEC = -311890.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 111936.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195673.4669 EKtot = 49627.2717 EPtot = -245300.7386 BOND = 1440.9994 ANGLE = 3643.3288 DIHED = 5400.6187 1-4 NB = 1781.3447 1-4 EEL = 24373.6191 VDWAALS = 29762.3637 EELEC = -311703.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 111937.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195674.2132 EKtot = 49985.9380 EPtot = -245660.1512 BOND = 1375.5665 ANGLE = 3737.3977 DIHED = 5440.9166 1-4 NB = 1789.8709 1-4 EEL = 24418.1617 VDWAALS = 29921.9212 EELEC = -312343.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 111938.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195674.7562 EKtot = 49925.5093 EPtot = -245600.2655 BOND = 1399.0132 ANGLE = 3691.9871 DIHED = 5399.2586 1-4 NB = 1778.4793 1-4 EEL = 24397.9966 VDWAALS = 29700.6209 EELEC = -311967.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 111939.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195674.0874 EKtot = 49929.0242 EPtot = -245603.1117 BOND = 1366.4164 ANGLE = 3729.4856 DIHED = 5389.2900 1-4 NB = 1789.7251 1-4 EEL = 24416.9228 VDWAALS = 30079.3581 EELEC = -312374.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 111940.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195674.4663 EKtot = 49763.7207 EPtot = -245438.1871 BOND = 1393.4031 ANGLE = 3748.9217 DIHED = 5404.7011 1-4 NB = 1779.0261 1-4 EEL = 24360.7510 VDWAALS = 29804.7855 EELEC = -311929.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 111941.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195674.5405 EKtot = 49860.1777 EPtot = -245534.7182 BOND = 1405.3725 ANGLE = 3756.4017 DIHED = 5407.0895 1-4 NB = 1782.2850 1-4 EEL = 24390.8831 VDWAALS = 29830.9486 EELEC = -312107.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 111942.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195674.6091 EKtot = 49640.9266 EPtot = -245315.5358 BOND = 1436.4836 ANGLE = 3632.5908 DIHED = 5383.3289 1-4 NB = 1805.9339 1-4 EEL = 24414.7244 VDWAALS = 30172.8152 EELEC = -312161.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 111943.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -195675.3229 EKtot = 49465.8535 EPtot = -245141.1764 BOND = 1409.7592 ANGLE = 3618.0020 DIHED = 5369.9063 1-4 NB = 1823.7123 1-4 EEL = 24501.0298 VDWAALS = 29934.3540 EELEC = -311797.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 111944.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195675.3619 EKtot = 49853.4385 EPtot = -245528.8004 BOND = 1421.6613 ANGLE = 3622.5122 DIHED = 5403.5491 1-4 NB = 1769.5820 1-4 EEL = 24411.5522 VDWAALS = 29831.4442 EELEC = -311989.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 111945.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195673.4266 EKtot = 49874.8666 EPtot = -245548.2932 BOND = 1427.1703 ANGLE = 3697.9859 DIHED = 5402.2979 1-4 NB = 1788.1677 1-4 EEL = 24454.0440 VDWAALS = 29836.0993 EELEC = -312154.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 111946.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195673.7393 EKtot = 49626.3814 EPtot = -245300.1207 BOND = 1434.7004 ANGLE = 3770.7476 DIHED = 5418.5567 1-4 NB = 1774.6598 1-4 EEL = 24387.6992 VDWAALS = 29648.0331 EELEC = -311734.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 111947.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195676.4476 EKtot = 49841.9573 EPtot = -245518.4050 BOND = 1336.9566 ANGLE = 3712.1678 DIHED = 5401.6084 1-4 NB = 1817.7707 1-4 EEL = 24432.4399 VDWAALS = 29666.8682 EELEC = -311886.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 111948.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195674.6820 EKtot = 49747.9226 EPtot = -245422.6047 BOND = 1392.7259 ANGLE = 3736.0745 DIHED = 5383.0492 1-4 NB = 1804.5340 1-4 EEL = 24364.1997 VDWAALS = 30104.5873 EELEC = -312207.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 111949.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195673.9235 EKtot = 49987.2560 EPtot = -245661.1795 BOND = 1399.6488 ANGLE = 3781.4674 DIHED = 5412.5965 1-4 NB = 1768.1186 1-4 EEL = 24392.1968 VDWAALS = 30103.6485 EELEC = -312518.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 111950.000 TEMP(K) = 304.57 PRESS = 0.0 Etot = -195676.1757 EKtot = 50222.4416 EPtot = -245898.6173 BOND = 1375.3315 ANGLE = 3735.8582 DIHED = 5424.9067 1-4 NB = 1786.7922 1-4 EEL = 24420.8761 VDWAALS = 29995.3801 EELEC = -312637.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 111951.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195674.6572 EKtot = 50034.7736 EPtot = -245709.4307 BOND = 1388.8306 ANGLE = 3725.2132 DIHED = 5374.0115 1-4 NB = 1766.5383 1-4 EEL = 24467.1587 VDWAALS = 30391.1872 EELEC = -312822.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 111952.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.3778 EKtot = 49904.0990 EPtot = -245578.4768 BOND = 1396.4280 ANGLE = 3689.3274 DIHED = 5416.5395 1-4 NB = 1755.3993 1-4 EEL = 24420.4940 VDWAALS = 30141.7817 EELEC = -312398.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 111953.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195674.4268 EKtot = 49744.9284 EPtot = -245419.3552 BOND = 1441.8067 ANGLE = 3666.9570 DIHED = 5381.0308 1-4 NB = 1780.5460 1-4 EEL = 24365.1086 VDWAALS = 29977.4143 EELEC = -312032.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 111954.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195674.4273 EKtot = 50024.9950 EPtot = -245699.4222 BOND = 1407.2324 ANGLE = 3723.3658 DIHED = 5369.2155 1-4 NB = 1774.2936 1-4 EEL = 24437.4164 VDWAALS = 30064.5161 EELEC = -312475.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 111955.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195676.0568 EKtot = 50031.3059 EPtot = -245707.3627 BOND = 1370.8449 ANGLE = 3744.5361 DIHED = 5396.8189 1-4 NB = 1813.7172 1-4 EEL = 24477.6413 VDWAALS = 29921.5743 EELEC = -312432.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 111956.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195674.5066 EKtot = 49973.6052 EPtot = -245648.1118 BOND = 1438.4810 ANGLE = 3739.8239 DIHED = 5390.6134 1-4 NB = 1780.8290 1-4 EEL = 24407.1650 VDWAALS = 29857.4297 EELEC = -312262.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 111957.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195675.1543 EKtot = 50004.9679 EPtot = -245680.1221 BOND = 1379.3259 ANGLE = 3749.7084 DIHED = 5382.9703 1-4 NB = 1815.7997 1-4 EEL = 24447.0299 VDWAALS = 29896.0442 EELEC = -312351.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 111958.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195675.3625 EKtot = 49848.3183 EPtot = -245523.6809 BOND = 1393.8668 ANGLE = 3654.8849 DIHED = 5383.8441 1-4 NB = 1808.5674 1-4 EEL = 24477.3284 VDWAALS = 30155.6708 EELEC = -312397.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 111959.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195674.9482 EKtot = 49919.7509 EPtot = -245594.6991 BOND = 1427.3754 ANGLE = 3653.9559 DIHED = 5375.7955 1-4 NB = 1816.5304 1-4 EEL = 24438.6278 VDWAALS = 29863.6327 EELEC = -312170.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 111960.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195675.9859 EKtot = 49870.9105 EPtot = -245546.8964 BOND = 1398.0245 ANGLE = 3666.7908 DIHED = 5437.2026 1-4 NB = 1798.3804 1-4 EEL = 24423.9025 VDWAALS = 29599.6289 EELEC = -311870.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 111961.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195674.9727 EKtot = 50056.9348 EPtot = -245731.9075 BOND = 1396.5222 ANGLE = 3764.6829 DIHED = 5380.8014 1-4 NB = 1763.2344 1-4 EEL = 24418.2142 VDWAALS = 30137.1868 EELEC = -312592.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 111962.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195672.3442 EKtot = 49733.0988 EPtot = -245405.4430 BOND = 1410.6605 ANGLE = 3686.1445 DIHED = 5403.6891 1-4 NB = 1790.8145 1-4 EEL = 24460.5092 VDWAALS = 30030.0901 EELEC = -312187.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 111963.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195675.7298 EKtot = 49935.6267 EPtot = -245611.3565 BOND = 1387.5324 ANGLE = 3663.4561 DIHED = 5407.6145 1-4 NB = 1784.0264 1-4 EEL = 24496.6915 VDWAALS = 29866.1296 EELEC = -312216.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 111964.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195676.0730 EKtot = 49936.2970 EPtot = -245612.3700 BOND = 1432.7407 ANGLE = 3817.3692 DIHED = 5420.2588 1-4 NB = 1745.0862 1-4 EEL = 24357.4523 VDWAALS = 30046.9043 EELEC = -312432.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 111965.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195674.2588 EKtot = 49764.2268 EPtot = -245438.4856 BOND = 1429.9015 ANGLE = 3742.9305 DIHED = 5387.8762 1-4 NB = 1782.3826 1-4 EEL = 24470.4838 VDWAALS = 29093.5744 EELEC = -311345.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 111966.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195675.8954 EKtot = 50110.6090 EPtot = -245786.5044 BOND = 1404.1680 ANGLE = 3696.9234 DIHED = 5447.1580 1-4 NB = 1799.0471 1-4 EEL = 24479.0694 VDWAALS = 29859.9904 EELEC = -312472.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 111967.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195674.6751 EKtot = 49967.8665 EPtot = -245642.5416 BOND = 1352.2137 ANGLE = 3722.6802 DIHED = 5409.3209 1-4 NB = 1802.2242 1-4 EEL = 24371.6252 VDWAALS = 30158.5869 EELEC = -312459.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 111968.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195673.9490 EKtot = 49881.7824 EPtot = -245555.7313 BOND = 1453.1538 ANGLE = 3713.3241 DIHED = 5416.6744 1-4 NB = 1800.9252 1-4 EEL = 24392.9779 VDWAALS = 29874.1548 EELEC = -312206.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 111969.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195674.3793 EKtot = 49771.0447 EPtot = -245445.4240 BOND = 1441.7205 ANGLE = 3676.5765 DIHED = 5416.8110 1-4 NB = 1790.8572 1-4 EEL = 24442.8315 VDWAALS = 29702.5995 EELEC = -311916.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 111970.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -195674.7179 EKtot = 49576.5922 EPtot = -245251.3100 BOND = 1410.7401 ANGLE = 3701.1883 DIHED = 5382.3522 1-4 NB = 1782.2863 1-4 EEL = 24395.9353 VDWAALS = 30173.3064 EELEC = -312097.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 111971.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195675.4895 EKtot = 50074.5754 EPtot = -245750.0649 BOND = 1422.3579 ANGLE = 3722.1221 DIHED = 5421.3856 1-4 NB = 1783.4153 1-4 EEL = 24426.5664 VDWAALS = 30250.5385 EELEC = -312776.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 111972.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195675.0507 EKtot = 50040.4164 EPtot = -245715.4671 BOND = 1385.3729 ANGLE = 3707.2044 DIHED = 5387.2385 1-4 NB = 1769.8037 1-4 EEL = 24439.4369 VDWAALS = 30148.0604 EELEC = -312552.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 111973.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195675.0025 EKtot = 49697.8483 EPtot = -245372.8508 BOND = 1429.8547 ANGLE = 3702.1611 DIHED = 5384.9606 1-4 NB = 1773.1823 1-4 EEL = 24406.2571 VDWAALS = 29860.4689 EELEC = -311929.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 111974.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195675.0542 EKtot = 50028.0460 EPtot = -245703.1002 BOND = 1420.2848 ANGLE = 3728.4041 DIHED = 5405.8505 1-4 NB = 1796.2013 1-4 EEL = 24371.2147 VDWAALS = 30030.6378 EELEC = -312455.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 111975.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195673.5110 EKtot = 49847.0344 EPtot = -245520.5454 BOND = 1378.3665 ANGLE = 3721.1601 DIHED = 5385.2529 1-4 NB = 1776.6491 1-4 EEL = 24407.8093 VDWAALS = 30061.0001 EELEC = -312250.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 111976.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195674.6934 EKtot = 49789.9450 EPtot = -245464.6384 BOND = 1399.1373 ANGLE = 3676.3249 DIHED = 5430.4149 1-4 NB = 1799.8896 1-4 EEL = 24455.2074 VDWAALS = 29855.7380 EELEC = -312081.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 111977.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195675.6133 EKtot = 49813.7855 EPtot = -245489.3989 BOND = 1426.4379 ANGLE = 3653.4922 DIHED = 5357.6105 1-4 NB = 1809.9169 1-4 EEL = 24464.4037 VDWAALS = 29876.1495 EELEC = -312077.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 111978.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195674.4524 EKtot = 49961.2690 EPtot = -245635.7214 BOND = 1371.5434 ANGLE = 3704.1589 DIHED = 5391.3923 1-4 NB = 1782.3925 1-4 EEL = 24414.9532 VDWAALS = 29889.9191 EELEC = -312190.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 111979.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195675.0884 EKtot = 49810.2401 EPtot = -245485.3284 BOND = 1361.9095 ANGLE = 3619.5333 DIHED = 5434.0461 1-4 NB = 1825.4588 1-4 EEL = 24464.5918 VDWAALS = 30340.4899 EELEC = -312531.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 111980.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195674.5931 EKtot = 50132.8707 EPtot = -245807.4638 BOND = 1432.8664 ANGLE = 3644.5434 DIHED = 5386.7970 1-4 NB = 1792.7232 1-4 EEL = 24442.4900 VDWAALS = 30176.2797 EELEC = -312683.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 111981.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195673.6925 EKtot = 49707.5259 EPtot = -245381.2184 BOND = 1426.8630 ANGLE = 3723.0087 DIHED = 5383.1643 1-4 NB = 1798.8790 1-4 EEL = 24406.8311 VDWAALS = 29569.7183 EELEC = -311689.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 111982.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195674.1184 EKtot = 50040.0299 EPtot = -245714.1483 BOND = 1405.8783 ANGLE = 3704.2543 DIHED = 5394.7855 1-4 NB = 1806.5982 1-4 EEL = 24372.7854 VDWAALS = 29377.6745 EELEC = -311776.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 111983.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195677.5700 EKtot = 50129.4613 EPtot = -245807.0313 BOND = 1362.7004 ANGLE = 3711.9110 DIHED = 5402.7140 1-4 NB = 1806.2928 1-4 EEL = 24434.4936 VDWAALS = 29870.9331 EELEC = -312396.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 111984.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195674.2336 EKtot = 49972.2460 EPtot = -245646.4796 BOND = 1414.7794 ANGLE = 3743.0264 DIHED = 5375.0219 1-4 NB = 1817.5985 1-4 EEL = 24328.4929 VDWAALS = 29610.1457 EELEC = -311935.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 111985.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195673.9931 EKtot = 49788.8690 EPtot = -245462.8621 BOND = 1323.6264 ANGLE = 3702.9131 DIHED = 5393.6442 1-4 NB = 1824.6468 1-4 EEL = 24512.2992 VDWAALS = 29898.4915 EELEC = -312118.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 111986.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195674.8636 EKtot = 49844.0855 EPtot = -245518.9491 BOND = 1365.9459 ANGLE = 3752.0137 DIHED = 5381.6631 1-4 NB = 1824.4480 1-4 EEL = 24396.4897 VDWAALS = 29860.2076 EELEC = -312099.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 111987.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195675.6694 EKtot = 49704.7899 EPtot = -245380.4593 BOND = 1476.1301 ANGLE = 3653.1379 DIHED = 5425.1448 1-4 NB = 1810.4920 1-4 EEL = 24444.8662 VDWAALS = 30074.9856 EELEC = -312265.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 111988.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195674.0059 EKtot = 49821.0893 EPtot = -245495.0952 BOND = 1420.5314 ANGLE = 3725.4825 DIHED = 5384.2661 1-4 NB = 1795.9975 1-4 EEL = 24425.1889 VDWAALS = 30275.3587 EELEC = -312521.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 111989.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195675.8165 EKtot = 49844.6693 EPtot = -245520.4858 BOND = 1357.7764 ANGLE = 3777.1097 DIHED = 5406.1448 1-4 NB = 1784.1520 1-4 EEL = 24397.9606 VDWAALS = 29827.1510 EELEC = -312070.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 111990.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195676.1983 EKtot = 50184.0263 EPtot = -245860.2247 BOND = 1362.4754 ANGLE = 3707.2179 DIHED = 5354.4707 1-4 NB = 1807.1122 1-4 EEL = 24497.4248 VDWAALS = 30128.7812 EELEC = -312717.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 111991.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195673.6080 EKtot = 49722.9624 EPtot = -245396.5704 BOND = 1405.5638 ANGLE = 3762.3359 DIHED = 5398.3687 1-4 NB = 1769.6186 1-4 EEL = 24396.9244 VDWAALS = 30010.0484 EELEC = -312139.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 111992.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195674.1806 EKtot = 49971.8153 EPtot = -245645.9958 BOND = 1428.4511 ANGLE = 3639.0653 DIHED = 5411.4680 1-4 NB = 1800.0263 1-4 EEL = 24402.3367 VDWAALS = 29846.6147 EELEC = -312173.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 111993.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195674.3187 EKtot = 49744.8237 EPtot = -245419.1424 BOND = 1414.7725 ANGLE = 3672.8629 DIHED = 5397.5647 1-4 NB = 1783.6540 1-4 EEL = 24423.2426 VDWAALS = 29479.3354 EELEC = -311590.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 111994.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195676.0446 EKtot = 50020.1911 EPtot = -245696.2356 BOND = 1354.1058 ANGLE = 3683.7747 DIHED = 5365.7455 1-4 NB = 1810.4240 1-4 EEL = 24438.6657 VDWAALS = 30071.9364 EELEC = -312420.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 111995.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195674.4345 EKtot = 50062.1307 EPtot = -245736.5651 BOND = 1340.9752 ANGLE = 3784.5511 DIHED = 5419.4344 1-4 NB = 1772.5649 1-4 EEL = 24376.2606 VDWAALS = 29737.1221 EELEC = -312167.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 111996.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195676.7542 EKtot = 50105.3356 EPtot = -245782.0898 BOND = 1342.3431 ANGLE = 3628.2259 DIHED = 5352.4851 1-4 NB = 1784.9721 1-4 EEL = 24484.1967 VDWAALS = 30058.7115 EELEC = -312433.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 111997.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195672.2321 EKtot = 49667.5738 EPtot = -245339.8059 BOND = 1400.6208 ANGLE = 3742.9851 DIHED = 5382.4751 1-4 NB = 1778.0426 1-4 EEL = 24410.5866 VDWAALS = 30088.1271 EELEC = -312142.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 111998.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195675.5883 EKtot = 49922.2320 EPtot = -245597.8203 BOND = 1337.6320 ANGLE = 3673.3171 DIHED = 5377.2188 1-4 NB = 1793.8559 1-4 EEL = 24452.2467 VDWAALS = 30215.2632 EELEC = -312447.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 111999.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195673.5301 EKtot = 49759.0047 EPtot = -245432.5348 BOND = 1425.1838 ANGLE = 3648.1346 DIHED = 5419.7907 1-4 NB = 1801.3851 1-4 EEL = 24432.6452 VDWAALS = 30071.3870 EELEC = -312231.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 112000.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195673.9117 EKtot = 49590.6158 EPtot = -245264.5275 BOND = 1382.6156 ANGLE = 3700.4705 DIHED = 5459.3674 1-4 NB = 1811.6060 1-4 EEL = 24432.3563 VDWAALS = 29828.1346 EELEC = -311879.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 112001.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195676.3956 EKtot = 49863.5897 EPtot = -245539.9853 BOND = 1395.3079 ANGLE = 3672.6008 DIHED = 5385.3803 1-4 NB = 1792.4962 1-4 EEL = 24429.6274 VDWAALS = 30210.5189 EELEC = -312425.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 112002.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195674.9000 EKtot = 49873.2681 EPtot = -245548.1680 BOND = 1369.2808 ANGLE = 3660.1923 DIHED = 5382.7425 1-4 NB = 1817.7981 1-4 EEL = 24474.4530 VDWAALS = 30334.1560 EELEC = -312586.7908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 112003.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195675.0945 EKtot = 49661.3314 EPtot = -245336.4259 BOND = 1402.9822 ANGLE = 3697.3834 DIHED = 5363.1573 1-4 NB = 1779.3391 1-4 EEL = 24461.8826 VDWAALS = 29506.4521 EELEC = -311547.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 112004.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195674.5718 EKtot = 49876.1499 EPtot = -245550.7217 BOND = 1406.1122 ANGLE = 3654.7168 DIHED = 5388.7441 1-4 NB = 1798.4297 1-4 EEL = 24449.9594 VDWAALS = 29950.9421 EELEC = -312199.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 112005.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195675.9939 EKtot = 49948.3300 EPtot = -245624.3239 BOND = 1363.5406 ANGLE = 3638.4864 DIHED = 5372.3515 1-4 NB = 1821.7510 1-4 EEL = 24474.4575 VDWAALS = 29960.8595 EELEC = -312255.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 112006.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195676.5274 EKtot = 49800.6315 EPtot = -245477.1589 BOND = 1378.1229 ANGLE = 3659.2858 DIHED = 5423.6019 1-4 NB = 1778.7863 1-4 EEL = 24415.1446 VDWAALS = 29994.8833 EELEC = -312126.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 112007.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195674.2791 EKtot = 49773.3198 EPtot = -245447.5990 BOND = 1386.6278 ANGLE = 3669.7576 DIHED = 5389.4586 1-4 NB = 1796.7462 1-4 EEL = 24433.8412 VDWAALS = 30242.4426 EELEC = -312366.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 112008.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195674.8476 EKtot = 49867.9042 EPtot = -245542.7518 BOND = 1382.4123 ANGLE = 3719.0319 DIHED = 5359.3128 1-4 NB = 1803.1699 1-4 EEL = 24418.7222 VDWAALS = 30128.6861 EELEC = -312354.0870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 112009.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -195673.6452 EKtot = 49531.6785 EPtot = -245205.3237 BOND = 1374.8264 ANGLE = 3756.6383 DIHED = 5382.7310 1-4 NB = 1822.9542 1-4 EEL = 24500.3922 VDWAALS = 29946.1682 EELEC = -311989.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 112010.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195674.4003 EKtot = 49928.9766 EPtot = -245603.3769 BOND = 1386.4661 ANGLE = 3637.8440 DIHED = 5415.0260 1-4 NB = 1818.6897 1-4 EEL = 24430.7174 VDWAALS = 29649.1530 EELEC = -311941.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 112011.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195674.4517 EKtot = 49849.3045 EPtot = -245523.7562 BOND = 1384.2529 ANGLE = 3714.3489 DIHED = 5382.9693 1-4 NB = 1813.7123 1-4 EEL = 24408.4835 VDWAALS = 30044.4675 EELEC = -312271.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 112012.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195674.3978 EKtot = 49923.6864 EPtot = -245598.0842 BOND = 1392.9686 ANGLE = 3759.0693 DIHED = 5432.3884 1-4 NB = 1780.9523 1-4 EEL = 24323.9403 VDWAALS = 30190.7236 EELEC = -312478.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 112013.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195675.9396 EKtot = 49955.4558 EPtot = -245631.3953 BOND = 1386.4749 ANGLE = 3668.8747 DIHED = 5389.5469 1-4 NB = 1790.9484 1-4 EEL = 24476.2791 VDWAALS = 29912.8369 EELEC = -312256.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 112014.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195673.8269 EKtot = 49709.4234 EPtot = -245383.2503 BOND = 1405.3118 ANGLE = 3684.4391 DIHED = 5407.3210 1-4 NB = 1807.4703 1-4 EEL = 24470.6069 VDWAALS = 29750.0534 EELEC = -311908.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 112015.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195673.6184 EKtot = 50011.4214 EPtot = -245685.0398 BOND = 1377.0173 ANGLE = 3725.6817 DIHED = 5360.9468 1-4 NB = 1791.2538 1-4 EEL = 24431.6966 VDWAALS = 30166.2334 EELEC = -312537.8694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 112016.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195674.1753 EKtot = 49972.3258 EPtot = -245646.5011 BOND = 1399.0385 ANGLE = 3801.7774 DIHED = 5391.4155 1-4 NB = 1766.7309 1-4 EEL = 24409.8529 VDWAALS = 29920.9118 EELEC = -312336.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 112017.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195673.8057 EKtot = 49994.8055 EPtot = -245668.6112 BOND = 1361.9549 ANGLE = 3726.3808 DIHED = 5433.8543 1-4 NB = 1798.8526 1-4 EEL = 24400.0602 VDWAALS = 29909.3989 EELEC = -312299.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 112018.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195673.0212 EKtot = 49775.2994 EPtot = -245448.3206 BOND = 1377.2314 ANGLE = 3677.5036 DIHED = 5352.4385 1-4 NB = 1800.6234 1-4 EEL = 24452.9972 VDWAALS = 30130.7931 EELEC = -312239.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 112019.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195672.1900 EKtot = 49833.1878 EPtot = -245505.3778 BOND = 1387.9806 ANGLE = 3743.3941 DIHED = 5409.9019 1-4 NB = 1792.5526 1-4 EEL = 24364.2880 VDWAALS = 30176.7687 EELEC = -312380.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 112020.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195674.6327 EKtot = 49725.3306 EPtot = -245399.9633 BOND = 1383.2401 ANGLE = 3671.3405 DIHED = 5419.5594 1-4 NB = 1753.5777 1-4 EEL = 24395.6005 VDWAALS = 30322.7017 EELEC = -312345.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 112021.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195673.2080 EKtot = 49895.6060 EPtot = -245568.8140 BOND = 1359.3608 ANGLE = 3716.6528 DIHED = 5397.3182 1-4 NB = 1815.9064 1-4 EEL = 24443.0832 VDWAALS = 30099.8491 EELEC = -312400.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 112022.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195674.4487 EKtot = 49903.6024 EPtot = -245578.0511 BOND = 1395.5712 ANGLE = 3704.1741 DIHED = 5405.4584 1-4 NB = 1806.9380 1-4 EEL = 24449.0066 VDWAALS = 29445.1921 EELEC = -311784.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 112023.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195674.4938 EKtot = 49693.2538 EPtot = -245367.7476 BOND = 1388.6200 ANGLE = 3669.7020 DIHED = 5406.7526 1-4 NB = 1751.6870 1-4 EEL = 24416.8517 VDWAALS = 29731.4821 EELEC = -311732.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 112024.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195675.8484 EKtot = 50043.7046 EPtot = -245719.5530 BOND = 1361.9703 ANGLE = 3740.5773 DIHED = 5392.2412 1-4 NB = 1778.6058 1-4 EEL = 24442.0063 VDWAALS = 30402.1973 EELEC = -312837.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 112025.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195675.5430 EKtot = 49809.8127 EPtot = -245485.3558 BOND = 1365.7352 ANGLE = 3695.7662 DIHED = 5424.9597 1-4 NB = 1755.1448 1-4 EEL = 24382.8966 VDWAALS = 29721.3113 EELEC = -311831.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 112026.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195675.3702 EKtot = 49687.2808 EPtot = -245362.6509 BOND = 1391.5061 ANGLE = 3716.0252 DIHED = 5422.9316 1-4 NB = 1792.9983 1-4 EEL = 24330.5408 VDWAALS = 29797.9463 EELEC = -311814.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 112027.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195674.4211 EKtot = 49702.1041 EPtot = -245376.5252 BOND = 1382.6077 ANGLE = 3699.4784 DIHED = 5373.8819 1-4 NB = 1782.6666 1-4 EEL = 24382.4865 VDWAALS = 29835.3309 EELEC = -311832.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 112028.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195674.3863 EKtot = 49633.8392 EPtot = -245308.2255 BOND = 1431.7514 ANGLE = 3687.4303 DIHED = 5378.9357 1-4 NB = 1796.7447 1-4 EEL = 24365.1285 VDWAALS = 29730.4511 EELEC = -311698.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 112029.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195675.2592 EKtot = 49799.3681 EPtot = -245474.6272 BOND = 1389.2662 ANGLE = 3636.0002 DIHED = 5397.5977 1-4 NB = 1773.1309 1-4 EEL = 24438.9362 VDWAALS = 29620.9720 EELEC = -311730.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 112030.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195674.6372 EKtot = 49728.9168 EPtot = -245403.5540 BOND = 1403.5479 ANGLE = 3678.4450 DIHED = 5366.2104 1-4 NB = 1775.4678 1-4 EEL = 24383.9735 VDWAALS = 29515.4381 EELEC = -311526.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 112031.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195674.5866 EKtot = 49767.5728 EPtot = -245442.1594 BOND = 1373.3728 ANGLE = 3695.0743 DIHED = 5386.4078 1-4 NB = 1797.0339 1-4 EEL = 24353.6864 VDWAALS = 29797.7661 EELEC = -311845.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 112032.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195674.5796 EKtot = 49970.8285 EPtot = -245645.4081 BOND = 1411.0189 ANGLE = 3682.9132 DIHED = 5390.0024 1-4 NB = 1771.6731 1-4 EEL = 24347.1547 VDWAALS = 29679.8525 EELEC = -311928.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 112033.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195675.6507 EKtot = 49824.6682 EPtot = -245500.3189 BOND = 1403.1716 ANGLE = 3614.3617 DIHED = 5400.9164 1-4 NB = 1795.8582 1-4 EEL = 24447.2182 VDWAALS = 29438.9886 EELEC = -311600.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 112034.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195676.1605 EKtot = 49880.5449 EPtot = -245556.7054 BOND = 1355.5538 ANGLE = 3676.9667 DIHED = 5373.9347 1-4 NB = 1774.9124 1-4 EEL = 24406.9657 VDWAALS = 29970.0147 EELEC = -312115.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 112035.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195673.6135 EKtot = 49964.6331 EPtot = -245638.2466 BOND = 1369.2658 ANGLE = 3767.9901 DIHED = 5369.6432 1-4 NB = 1776.4408 1-4 EEL = 24385.6724 VDWAALS = 30051.8774 EELEC = -312359.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 112036.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195676.0835 EKtot = 49866.1130 EPtot = -245542.1965 BOND = 1387.1804 ANGLE = 3631.9243 DIHED = 5374.3434 1-4 NB = 1809.8889 1-4 EEL = 24403.6446 VDWAALS = 29863.4121 EELEC = -312012.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 112037.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195674.0202 EKtot = 49745.5709 EPtot = -245419.5911 BOND = 1377.7130 ANGLE = 3725.2950 DIHED = 5398.3746 1-4 NB = 1796.9660 1-4 EEL = 24404.5984 VDWAALS = 29729.3930 EELEC = -311851.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 112038.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195674.2290 EKtot = 49700.3821 EPtot = -245374.6111 BOND = 1426.9861 ANGLE = 3628.0950 DIHED = 5410.4203 1-4 NB = 1808.3377 1-4 EEL = 24435.6274 VDWAALS = 29849.8020 EELEC = -311933.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 112039.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195674.6170 EKtot = 49926.1486 EPtot = -245600.7657 BOND = 1394.0653 ANGLE = 3746.1726 DIHED = 5459.1210 1-4 NB = 1768.8305 1-4 EEL = 24394.8533 VDWAALS = 30133.2260 EELEC = -312497.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 112040.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195675.3797 EKtot = 49669.1035 EPtot = -245344.4833 BOND = 1373.3686 ANGLE = 3665.9847 DIHED = 5433.3468 1-4 NB = 1784.8852 1-4 EEL = 24346.4840 VDWAALS = 29751.0092 EELEC = -311699.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 112041.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195675.1966 EKtot = 50138.5216 EPtot = -245813.7181 BOND = 1400.2713 ANGLE = 3737.8755 DIHED = 5362.4989 1-4 NB = 1769.0980 1-4 EEL = 24354.6958 VDWAALS = 29579.8203 EELEC = -312017.9780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 112042.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195676.3800 EKtot = 49805.6631 EPtot = -245482.0431 BOND = 1386.9730 ANGLE = 3686.7431 DIHED = 5386.6600 1-4 NB = 1774.1477 1-4 EEL = 24400.2434 VDWAALS = 29777.5137 EELEC = -311894.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 112043.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195674.2140 EKtot = 49719.6309 EPtot = -245393.8449 BOND = 1406.1578 ANGLE = 3732.5958 DIHED = 5414.9283 1-4 NB = 1817.8089 1-4 EEL = 24410.9748 VDWAALS = 29894.1520 EELEC = -312070.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 112044.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195675.2937 EKtot = 49619.9346 EPtot = -245295.2284 BOND = 1415.9747 ANGLE = 3716.5458 DIHED = 5396.4580 1-4 NB = 1818.8631 1-4 EEL = 24435.4975 VDWAALS = 29840.0692 EELEC = -311918.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 112045.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195674.8086 EKtot = 49946.8865 EPtot = -245621.6950 BOND = 1374.2840 ANGLE = 3710.8579 DIHED = 5413.7040 1-4 NB = 1820.7835 1-4 EEL = 24434.5202 VDWAALS = 29983.7158 EELEC = -312359.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 112046.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195675.0924 EKtot = 49931.9354 EPtot = -245607.0277 BOND = 1412.5689 ANGLE = 3695.2353 DIHED = 5461.2643 1-4 NB = 1798.5877 1-4 EEL = 24332.3050 VDWAALS = 29891.7078 EELEC = -312198.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 112047.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195674.4184 EKtot = 49729.2869 EPtot = -245403.7052 BOND = 1308.0276 ANGLE = 3712.3458 DIHED = 5368.0637 1-4 NB = 1804.1136 1-4 EEL = 24394.6608 VDWAALS = 29808.6919 EELEC = -311799.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 112048.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195673.6254 EKtot = 49647.8503 EPtot = -245321.4757 BOND = 1438.1061 ANGLE = 3715.6439 DIHED = 5378.6149 1-4 NB = 1792.2809 1-4 EEL = 24462.1403 VDWAALS = 30047.4577 EELEC = -312155.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 112049.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195674.5688 EKtot = 49802.1812 EPtot = -245476.7500 BOND = 1391.8419 ANGLE = 3702.1757 DIHED = 5340.7428 1-4 NB = 1781.0435 1-4 EEL = 24350.8914 VDWAALS = 29849.0319 EELEC = -311892.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 112050.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195673.4260 EKtot = 49746.2618 EPtot = -245419.6878 BOND = 1417.7495 ANGLE = 3654.4762 DIHED = 5435.3503 1-4 NB = 1779.2793 1-4 EEL = 24406.8872 VDWAALS = 29829.3167 EELEC = -311942.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 112050.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195674.8218 EKtot = 49851.5750 EPtot = -245526.3968 BOND = 1393.6278 ANGLE = 3703.0590 DIHED = 5397.1430 1-4 NB = 1792.1961 1-4 EEL = 24398.8677 VDWAALS = 29905.9131 EELEC = -312117.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 112050.000 TEMP(K) = 0.84 PRESS = 0.0 Etot = 0.9395 EKtot = 138.8745 EPtot = 139.1735 BOND = 29.6389 ANGLE = 45.6993 DIHED = 24.2455 1-4 NB = 18.5281 1-4 EEL = 47.6378 VDWAALS = 238.0297 EELEC = 296.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0021 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7089.50 34.19 | Nonbond 13127.23 63.31 | Bond 3.43 0.02 | Angle 33.00 0.16 | Dihedral 131.70 0.64 | Shake 114.34 0.55 | RunMD 233.72 1.13 | Other 0.99 0.00 | ------------------------------ | Total 20733.91 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 478.90 2.31 | Build List 573.46 2.77 | --------------------------------- | Total 1052.36 5.08 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7305.79 35.24 | Exclude Masked 160.20 0.77 | Other 761.36 3.67 | --------------------------------- | Total 8227.36 39.68 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 210.94 1.02 | Grid Charges 191.00 0.92 | Scalar Sum 966.06 4.66 | Gradient Sum 290.60 1.40 | FFT 2155.11 10.39 | --------------------------------- | Total 3813.72 18.39 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.18 0.13 | Image Reassign 7.15 0.03 | FFT Reassign 0.03 0.00 | ------------------------------------ | Total 33.35 0.16 | Master Setup CPU time: 0.67 seconds | Master NonSetup CPU time: 21865.14 seconds | Master Total CPU time: 21865.81 seconds 6.07 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 21945 seconds | Master Total wall time: 21946 seconds 6.10 hours