------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/27/2008 at 16:55:28 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod198.out | INPCRD: 123_1SVT_chainA_apo_prod197.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod198.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod198.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =194800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 194801.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318165.2648 EKtot = 77903.6842 EPtot = -396068.9490 BOND = 1382.4911 ANGLE = 3791.5808 DIHED = 5380.6603 1-4 NB = 1801.4080 1-4 EEL = 24356.5712 VDWAALS = 52345.8981 EELEC = -485127.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 194802.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318166.7066 EKtot = 77914.5336 EPtot = -396081.2402 BOND = 1369.6572 ANGLE = 3728.4222 DIHED = 5403.0849 1-4 NB = 1798.0363 1-4 EEL = 24423.4174 VDWAALS = 51989.1934 EELEC = -484793.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 194803.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318165.9377 EKtot = 78128.2223 EPtot = -396294.1600 BOND = 1393.8804 ANGLE = 3745.5784 DIHED = 5399.1680 1-4 NB = 1774.3854 1-4 EEL = 24333.6388 VDWAALS = 51816.3335 EELEC = -484757.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 194804.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318166.9626 EKtot = 77926.3455 EPtot = -396093.3081 BOND = 1442.0702 ANGLE = 3712.2220 DIHED = 5362.8719 1-4 NB = 1793.2133 1-4 EEL = 24403.2875 VDWAALS = 52396.3250 EELEC = -485203.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 194805.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318166.9361 EKtot = 78269.4757 EPtot = -396436.4118 BOND = 1434.1634 ANGLE = 3669.9465 DIHED = 5421.8890 1-4 NB = 1806.1172 1-4 EEL = 24383.2176 VDWAALS = 52473.5939 EELEC = -485625.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 194806.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.0635 EKtot = 78283.5388 EPtot = -396450.6023 BOND = 1385.5609 ANGLE = 3754.1226 DIHED = 5421.4861 1-4 NB = 1808.5777 1-4 EEL = 24389.6864 VDWAALS = 52196.3969 EELEC = -485406.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 194807.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318167.6801 EKtot = 78212.0847 EPtot = -396379.7648 BOND = 1364.4447 ANGLE = 3651.3164 DIHED = 5422.5641 1-4 NB = 1792.3892 1-4 EEL = 24316.6967 VDWAALS = 52390.2664 EELEC = -485317.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 194808.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318165.9445 EKtot = 78254.5264 EPtot = -396420.4709 BOND = 1442.9695 ANGLE = 3705.5665 DIHED = 5433.1421 1-4 NB = 1791.4938 1-4 EEL = 24336.7596 VDWAALS = 52502.5993 EELEC = -485633.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 194809.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318166.8250 EKtot = 78039.2159 EPtot = -396206.0409 BOND = 1364.0349 ANGLE = 3717.6887 DIHED = 5433.1809 1-4 NB = 1799.3117 1-4 EEL = 24429.1659 VDWAALS = 51899.7455 EELEC = -484849.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 194810.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318167.6161 EKtot = 78231.4760 EPtot = -396399.0920 BOND = 1370.3553 ANGLE = 3714.8017 DIHED = 5394.5090 1-4 NB = 1805.8680 1-4 EEL = 24379.3462 VDWAALS = 52843.0734 EELEC = -485907.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 194811.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318168.0656 EKtot = 78327.8712 EPtot = -396495.9368 BOND = 1411.4212 ANGLE = 3720.6749 DIHED = 5375.2651 1-4 NB = 1795.8403 1-4 EEL = 24417.0708 VDWAALS = 52267.6521 EELEC = -485483.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 194812.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318166.0088 EKtot = 77916.9955 EPtot = -396083.0043 BOND = 1364.8275 ANGLE = 3784.2804 DIHED = 5411.1071 1-4 NB = 1800.5234 1-4 EEL = 24376.9963 VDWAALS = 52212.7308 EELEC = -485033.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 194813.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318166.5880 EKtot = 78266.5519 EPtot = -396433.1399 BOND = 1365.6738 ANGLE = 3818.4264 DIHED = 5404.8327 1-4 NB = 1805.2206 1-4 EEL = 24353.1457 VDWAALS = 52139.6282 EELEC = -485320.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 194814.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318166.5383 EKtot = 78013.3609 EPtot = -396179.8993 BOND = 1481.3220 ANGLE = 3736.1799 DIHED = 5384.6143 1-4 NB = 1796.9127 1-4 EEL = 24381.6453 VDWAALS = 52789.4764 EELEC = -485750.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 194815.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318168.3612 EKtot = 78151.5092 EPtot = -396319.8704 BOND = 1416.1802 ANGLE = 3733.4540 DIHED = 5391.3707 1-4 NB = 1802.9164 1-4 EEL = 24421.3503 VDWAALS = 52600.0878 EELEC = -485685.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 194816.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318167.5858 EKtot = 78135.9016 EPtot = -396303.4874 BOND = 1361.5176 ANGLE = 3733.4101 DIHED = 5411.3983 1-4 NB = 1816.5916 1-4 EEL = 24417.2695 VDWAALS = 52058.5856 EELEC = -485102.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 194817.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318166.8927 EKtot = 78167.3253 EPtot = -396334.2179 BOND = 1406.5135 ANGLE = 3754.9586 DIHED = 5381.3469 1-4 NB = 1802.8067 1-4 EEL = 24500.6575 VDWAALS = 52230.7737 EELEC = -485411.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 194818.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318166.1600 EKtot = 78168.7255 EPtot = -396334.8855 BOND = 1463.6506 ANGLE = 3693.4555 DIHED = 5360.8950 1-4 NB = 1794.2744 1-4 EEL = 24392.2436 VDWAALS = 52485.0758 EELEC = -485524.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 194819.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318166.7153 EKtot = 78198.5253 EPtot = -396365.2406 BOND = 1401.4803 ANGLE = 3801.8537 DIHED = 5418.5934 1-4 NB = 1768.7740 1-4 EEL = 24330.6116 VDWAALS = 52754.1259 EELEC = -485840.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 194820.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318165.3884 EKtot = 78296.3999 EPtot = -396461.7882 BOND = 1368.5344 ANGLE = 3864.4126 DIHED = 5357.6322 1-4 NB = 1794.1911 1-4 EEL = 24415.4058 VDWAALS = 52016.1720 EELEC = -485278.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 194821.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318167.2333 EKtot = 78051.7665 EPtot = -396218.9997 BOND = 1408.8064 ANGLE = 3699.2447 DIHED = 5414.6825 1-4 NB = 1798.1318 1-4 EEL = 24367.2982 VDWAALS = 52118.0384 EELEC = -485025.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 194822.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318165.9749 EKtot = 78062.0868 EPtot = -396228.0617 BOND = 1433.1279 ANGLE = 3771.0053 DIHED = 5424.8305 1-4 NB = 1766.8918 1-4 EEL = 24356.6808 VDWAALS = 52466.7923 EELEC = -485447.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 194823.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318166.2214 EKtot = 78153.9115 EPtot = -396320.1329 BOND = 1333.4544 ANGLE = 3771.9498 DIHED = 5429.0411 1-4 NB = 1801.8155 1-4 EEL = 24390.1467 VDWAALS = 53058.4217 EELEC = -486104.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3987E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 194824.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318165.0668 EKtot = 78210.9374 EPtot = -396376.0042 BOND = 1393.9346 ANGLE = 3802.2183 DIHED = 5406.8693 1-4 NB = 1774.4203 1-4 EEL = 24364.5235 VDWAALS = 52159.6939 EELEC = -485277.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 194825.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318164.9000 EKtot = 78023.1251 EPtot = -396188.0251 BOND = 1388.5082 ANGLE = 3763.2349 DIHED = 5404.4832 1-4 NB = 1801.2662 1-4 EEL = 24355.7705 VDWAALS = 52521.8212 EELEC = -485423.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 194826.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318165.8596 EKtot = 78185.9851 EPtot = -396351.8447 BOND = 1358.8042 ANGLE = 3756.1543 DIHED = 5429.9580 1-4 NB = 1785.2625 1-4 EEL = 24412.0775 VDWAALS = 52246.8470 EELEC = -485340.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 194827.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.1870 EKtot = 78081.4819 EPtot = -396248.6689 BOND = 1385.9053 ANGLE = 3718.8195 DIHED = 5362.6269 1-4 NB = 1816.6532 1-4 EEL = 24462.5669 VDWAALS = 52927.6747 EELEC = -485922.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 194828.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318168.0540 EKtot = 78332.7061 EPtot = -396500.7601 BOND = 1394.7941 ANGLE = 3772.7288 DIHED = 5411.0727 1-4 NB = 1793.4045 1-4 EEL = 24422.4788 VDWAALS = 52001.8177 EELEC = -485297.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 194829.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318166.5228 EKtot = 78213.4682 EPtot = -396379.9910 BOND = 1422.2554 ANGLE = 3687.2010 DIHED = 5400.4195 1-4 NB = 1777.3544 1-4 EEL = 24377.5104 VDWAALS = 52167.5708 EELEC = -485212.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 194830.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318166.2694 EKtot = 77944.8858 EPtot = -396111.1552 BOND = 1351.4246 ANGLE = 3792.1679 DIHED = 5321.7717 1-4 NB = 1793.6903 1-4 EEL = 24415.4630 VDWAALS = 52788.4787 EELEC = -485574.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 194831.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318166.3681 EKtot = 78344.4792 EPtot = -396510.8473 BOND = 1456.3435 ANGLE = 3786.2630 DIHED = 5378.4333 1-4 NB = 1772.0682 1-4 EEL = 24375.5407 VDWAALS = 52807.0216 EELEC = -486086.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 194832.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318167.5731 EKtot = 78096.3765 EPtot = -396263.9495 BOND = 1414.3248 ANGLE = 3646.5348 DIHED = 5423.9876 1-4 NB = 1783.2472 1-4 EEL = 24354.2940 VDWAALS = 52426.0182 EELEC = -485312.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 194833.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318168.3130 EKtot = 78048.7183 EPtot = -396217.0314 BOND = 1387.1891 ANGLE = 3697.3046 DIHED = 5417.5352 1-4 NB = 1799.0684 1-4 EEL = 24361.5776 VDWAALS = 51953.1744 EELEC = -484832.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 194834.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318167.1943 EKtot = 78173.8326 EPtot = -396341.0268 BOND = 1435.3189 ANGLE = 3758.1495 DIHED = 5370.5903 1-4 NB = 1770.6156 1-4 EEL = 24370.8677 VDWAALS = 52777.2986 EELEC = -485823.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 194835.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318165.8083 EKtot = 78124.4066 EPtot = -396290.2149 BOND = 1414.1913 ANGLE = 3758.5878 DIHED = 5371.2623 1-4 NB = 1785.0727 1-4 EEL = 24358.6787 VDWAALS = 52453.2595 EELEC = -485431.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 194836.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318168.6498 EKtot = 78150.6240 EPtot = -396319.2738 BOND = 1355.8008 ANGLE = 3723.8408 DIHED = 5395.3355 1-4 NB = 1793.2766 1-4 EEL = 24328.4915 VDWAALS = 52717.2786 EELEC = -485633.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 194837.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -318168.2007 EKtot = 78615.7239 EPtot = -396783.9246 BOND = 1411.9832 ANGLE = 3678.9375 DIHED = 5367.4911 1-4 NB = 1781.4427 1-4 EEL = 24324.5938 VDWAALS = 52559.3987 EELEC = -485907.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 194838.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318166.0063 EKtot = 78166.7322 EPtot = -396332.7385 BOND = 1428.7683 ANGLE = 3731.8095 DIHED = 5374.4788 1-4 NB = 1783.2587 1-4 EEL = 24393.4268 VDWAALS = 52213.6227 EELEC = -485258.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 194839.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.8898 EKtot = 78019.7694 EPtot = -396186.6592 BOND = 1362.8110 ANGLE = 3747.6300 DIHED = 5415.9191 1-4 NB = 1812.1483 1-4 EEL = 24385.0465 VDWAALS = 52372.4628 EELEC = -485282.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 194840.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.5545 EKtot = 78135.9955 EPtot = -396302.5500 BOND = 1405.0177 ANGLE = 3733.9705 DIHED = 5405.3597 1-4 NB = 1788.9766 1-4 EEL = 24376.3203 VDWAALS = 52329.0727 EELEC = -485341.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 194841.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.6621 EKtot = 77953.6202 EPtot = -396120.2823 BOND = 1421.3871 ANGLE = 3657.9585 DIHED = 5403.6391 1-4 NB = 1813.5355 1-4 EEL = 24407.8327 VDWAALS = 52765.0077 EELEC = -485589.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 194842.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318165.2954 EKtot = 77929.8025 EPtot = -396095.0979 BOND = 1397.9789 ANGLE = 3772.2422 DIHED = 5382.2039 1-4 NB = 1761.6529 1-4 EEL = 24361.9665 VDWAALS = 52178.9258 EELEC = -484950.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 194843.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318167.0826 EKtot = 78137.7734 EPtot = -396304.8560 BOND = 1435.8414 ANGLE = 3677.8216 DIHED = 5399.5759 1-4 NB = 1814.9410 1-4 EEL = 24486.3713 VDWAALS = 52483.4669 EELEC = -485602.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 194844.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318168.7793 EKtot = 78519.5367 EPtot = -396688.3160 BOND = 1454.5157 ANGLE = 3655.6749 DIHED = 5365.8161 1-4 NB = 1774.0213 1-4 EEL = 24421.8007 VDWAALS = 52842.8151 EELEC = -486202.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 194845.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318166.4753 EKtot = 77999.2486 EPtot = -396165.7240 BOND = 1381.5466 ANGLE = 3695.2982 DIHED = 5363.5190 1-4 NB = 1799.0267 1-4 EEL = 24321.3918 VDWAALS = 52596.5885 EELEC = -485323.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 194846.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318166.3025 EKtot = 78211.4847 EPtot = -396377.7872 BOND = 1401.3391 ANGLE = 3762.7956 DIHED = 5359.7399 1-4 NB = 1801.7791 1-4 EEL = 24317.8140 VDWAALS = 52519.7494 EELEC = -485541.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 194847.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318165.0291 EKtot = 78263.6441 EPtot = -396428.6732 BOND = 1443.8929 ANGLE = 3693.0073 DIHED = 5387.7002 1-4 NB = 1823.2136 1-4 EEL = 24397.0100 VDWAALS = 52115.2025 EELEC = -485288.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 194848.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.9091 EKtot = 77840.7843 EPtot = -396006.6934 BOND = 1469.4532 ANGLE = 3727.6400 DIHED = 5428.6105 1-4 NB = 1770.4756 1-4 EEL = 24339.6486 VDWAALS = 52755.3599 EELEC = -485497.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 194849.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318168.0495 EKtot = 78174.3769 EPtot = -396342.4264 BOND = 1356.7651 ANGLE = 3731.4263 DIHED = 5390.6880 1-4 NB = 1778.4286 1-4 EEL = 24377.0135 VDWAALS = 52522.9027 EELEC = -485499.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 194850.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318168.1034 EKtot = 78084.8654 EPtot = -396252.9687 BOND = 1382.9081 ANGLE = 3727.4916 DIHED = 5391.2740 1-4 NB = 1772.5223 1-4 EEL = 24363.9711 VDWAALS = 52494.3193 EELEC = -485385.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 194851.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318166.1925 EKtot = 77885.0139 EPtot = -396051.2064 BOND = 1444.4593 ANGLE = 3617.3638 DIHED = 5391.2976 1-4 NB = 1793.7183 1-4 EEL = 24380.1078 VDWAALS = 52958.3346 EELEC = -485636.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 194852.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318165.1453 EKtot = 78113.8747 EPtot = -396279.0200 BOND = 1392.5573 ANGLE = 3721.9170 DIHED = 5416.2010 1-4 NB = 1800.1778 1-4 EEL = 24399.4847 VDWAALS = 52207.0554 EELEC = -485216.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 194853.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318166.5247 EKtot = 77802.1225 EPtot = -395968.6472 BOND = 1419.5536 ANGLE = 3772.5494 DIHED = 5407.9979 1-4 NB = 1786.0967 1-4 EEL = 24400.5359 VDWAALS = 52501.7842 EELEC = -485257.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 194854.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.2486 EKtot = 78204.8690 EPtot = -396371.1176 BOND = 1420.0430 ANGLE = 3690.5934 DIHED = 5363.1070 1-4 NB = 1757.2644 1-4 EEL = 24341.2324 VDWAALS = 52710.8656 EELEC = -485654.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 194855.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318167.3464 EKtot = 78105.1704 EPtot = -396272.5168 BOND = 1392.0992 ANGLE = 3733.3603 DIHED = 5459.0663 1-4 NB = 1804.4055 1-4 EEL = 24432.8855 VDWAALS = 52359.0601 EELEC = -485453.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 194856.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.4844 EKtot = 78152.5720 EPtot = -396319.0564 BOND = 1425.7885 ANGLE = 3753.8034 DIHED = 5409.8438 1-4 NB = 1758.4507 1-4 EEL = 24364.7414 VDWAALS = 52728.7633 EELEC = -485760.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 194857.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.6928 EKtot = 78057.6574 EPtot = -396223.3502 BOND = 1436.0277 ANGLE = 3749.3844 DIHED = 5409.2364 1-4 NB = 1784.4364 1-4 EEL = 24370.0430 VDWAALS = 52241.8795 EELEC = -485214.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 194858.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.6209 EKtot = 78269.0446 EPtot = -396436.6655 BOND = 1369.5251 ANGLE = 3662.8594 DIHED = 5389.1035 1-4 NB = 1768.8561 1-4 EEL = 24360.2473 VDWAALS = 51899.4591 EELEC = -484886.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 194859.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318164.4430 EKtot = 77992.8423 EPtot = -396157.2853 BOND = 1475.6300 ANGLE = 3680.4747 DIHED = 5376.2625 1-4 NB = 1782.8238 1-4 EEL = 24402.9280 VDWAALS = 52319.6472 EELEC = -485195.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 194860.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318166.1311 EKtot = 77937.2941 EPtot = -396103.4253 BOND = 1321.4349 ANGLE = 3718.3904 DIHED = 5381.9757 1-4 NB = 1811.5230 1-4 EEL = 24488.6927 VDWAALS = 52262.3929 EELEC = -485087.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 194861.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318165.3747 EKtot = 77989.8842 EPtot = -396155.2589 BOND = 1406.9202 ANGLE = 3743.0534 DIHED = 5407.5918 1-4 NB = 1785.6639 1-4 EEL = 24426.4246 VDWAALS = 53075.6622 EELEC = -486000.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 194862.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318167.7983 EKtot = 78096.9090 EPtot = -396264.7072 BOND = 1440.5783 ANGLE = 3688.2981 DIHED = 5407.0379 1-4 NB = 1795.2825 1-4 EEL = 24448.6070 VDWAALS = 52332.9457 EELEC = -485377.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 194863.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318167.6281 EKtot = 78304.3719 EPtot = -396472.0000 BOND = 1373.7169 ANGLE = 3675.3493 DIHED = 5424.6038 1-4 NB = 1832.0955 1-4 EEL = 24442.6129 VDWAALS = 52376.6257 EELEC = -485597.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 194864.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.8684 EKtot = 78158.4209 EPtot = -396325.2893 BOND = 1429.5096 ANGLE = 3758.4609 DIHED = 5353.2543 1-4 NB = 1769.8209 1-4 EEL = 24389.8278 VDWAALS = 52018.3303 EELEC = -485044.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 194865.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318167.2699 EKtot = 78039.1441 EPtot = -396206.4140 BOND = 1435.8419 ANGLE = 3678.9412 DIHED = 5348.4021 1-4 NB = 1765.5102 1-4 EEL = 24405.9751 VDWAALS = 52881.8907 EELEC = -485722.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 194866.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318168.0044 EKtot = 78335.5095 EPtot = -396503.5139 BOND = 1364.0152 ANGLE = 3717.9626 DIHED = 5399.7378 1-4 NB = 1788.9883 1-4 EEL = 24390.4710 VDWAALS = 52652.2114 EELEC = -485816.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 194867.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.5886 EKtot = 77965.7372 EPtot = -396131.3257 BOND = 1316.2657 ANGLE = 3723.9885 DIHED = 5404.4261 1-4 NB = 1797.8365 1-4 EEL = 24469.3009 VDWAALS = 52494.4247 EELEC = -485337.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 194868.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318166.7114 EKtot = 78269.2989 EPtot = -396436.0103 BOND = 1373.2383 ANGLE = 3688.8703 DIHED = 5397.6753 1-4 NB = 1793.1353 1-4 EEL = 24443.0413 VDWAALS = 52944.6688 EELEC = -486076.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 194869.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.3149 EKtot = 78081.2457 EPtot = -396248.5605 BOND = 1366.3355 ANGLE = 3661.7729 DIHED = 5373.7246 1-4 NB = 1786.1268 1-4 EEL = 24341.2637 VDWAALS = 52177.3195 EELEC = -484955.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 194870.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318166.4922 EKtot = 78148.3371 EPtot = -396314.8292 BOND = 1404.4001 ANGLE = 3633.3428 DIHED = 5411.8492 1-4 NB = 1784.5234 1-4 EEL = 24410.1995 VDWAALS = 52789.7576 EELEC = -485748.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 194871.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318166.5049 EKtot = 77986.9411 EPtot = -396153.4460 BOND = 1351.1718 ANGLE = 3589.3251 DIHED = 5417.7388 1-4 NB = 1788.5521 1-4 EEL = 24409.0263 VDWAALS = 52319.2118 EELEC = -485028.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 194872.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318165.9080 EKtot = 78525.4546 EPtot = -396691.3626 BOND = 1352.0982 ANGLE = 3629.6734 DIHED = 5410.5039 1-4 NB = 1818.4407 1-4 EEL = 24419.6953 VDWAALS = 52123.3996 EELEC = -485445.1736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 194873.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318166.8583 EKtot = 78292.0060 EPtot = -396458.8643 BOND = 1391.4125 ANGLE = 3655.5342 DIHED = 5433.4139 1-4 NB = 1786.7407 1-4 EEL = 24369.7882 VDWAALS = 52400.8718 EELEC = -485496.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9530E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 194874.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318165.7818 EKtot = 77972.9815 EPtot = -396138.7632 BOND = 1376.2962 ANGLE = 3642.1396 DIHED = 5406.1896 1-4 NB = 1807.7628 1-4 EEL = 24399.8895 VDWAALS = 52487.5604 EELEC = -485258.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 194875.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.9315 EKtot = 78028.2153 EPtot = -396195.1468 BOND = 1401.6903 ANGLE = 3635.8320 DIHED = 5370.3686 1-4 NB = 1786.6987 1-4 EEL = 24399.8150 VDWAALS = 52234.5535 EELEC = -485024.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 194876.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318167.2740 EKtot = 77907.3427 EPtot = -396074.6167 BOND = 1377.6925 ANGLE = 3715.8375 DIHED = 5332.9245 1-4 NB = 1799.6812 1-4 EEL = 24450.0272 VDWAALS = 52216.6587 EELEC = -484967.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 194877.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318167.0107 EKtot = 77997.5322 EPtot = -396164.5429 BOND = 1433.2883 ANGLE = 3688.5095 DIHED = 5373.4678 1-4 NB = 1792.4533 1-4 EEL = 24416.9998 VDWAALS = 52247.9294 EELEC = -485117.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 194878.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318165.6289 EKtot = 78119.0634 EPtot = -396284.6922 BOND = 1406.0986 ANGLE = 3726.9035 DIHED = 5401.4239 1-4 NB = 1782.8927 1-4 EEL = 24401.0792 VDWAALS = 51948.8165 EELEC = -484951.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 194879.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318165.8461 EKtot = 77697.2328 EPtot = -395863.0789 BOND = 1389.7039 ANGLE = 3814.1921 DIHED = 5421.9387 1-4 NB = 1746.1790 1-4 EEL = 24318.9523 VDWAALS = 52333.3753 EELEC = -484887.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 194880.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.3809 EKtot = 78152.4674 EPtot = -396318.8483 BOND = 1380.2069 ANGLE = 3736.9842 DIHED = 5402.9320 1-4 NB = 1762.1297 1-4 EEL = 24337.4153 VDWAALS = 52686.9739 EELEC = -485625.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 194881.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318166.4165 EKtot = 78186.3787 EPtot = -396352.7952 BOND = 1417.1360 ANGLE = 3716.8150 DIHED = 5393.1509 1-4 NB = 1807.8277 1-4 EEL = 24406.3215 VDWAALS = 53052.0548 EELEC = -486146.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 194882.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318164.9321 EKtot = 77959.2000 EPtot = -396124.1321 BOND = 1397.5731 ANGLE = 3709.0468 DIHED = 5384.4804 1-4 NB = 1785.0484 1-4 EEL = 24368.5439 VDWAALS = 52520.9183 EELEC = -485289.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 194883.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.0306 EKtot = 78058.6736 EPtot = -396223.7042 BOND = 1394.1710 ANGLE = 3673.9001 DIHED = 5388.2602 1-4 NB = 1784.7224 1-4 EEL = 24466.2237 VDWAALS = 52683.3020 EELEC = -485614.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 194884.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318167.1801 EKtot = 78109.9766 EPtot = -396277.1566 BOND = 1349.8606 ANGLE = 3775.7964 DIHED = 5433.3022 1-4 NB = 1791.7613 1-4 EEL = 24437.6218 VDWAALS = 52963.1352 EELEC = -486028.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 194885.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318167.0019 EKtot = 78192.1216 EPtot = -396359.1235 BOND = 1367.7222 ANGLE = 3713.2001 DIHED = 5426.9395 1-4 NB = 1801.6720 1-4 EEL = 24467.6045 VDWAALS = 52589.4934 EELEC = -485725.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 194886.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.9091 EKtot = 78117.6214 EPtot = -396283.5305 BOND = 1369.3181 ANGLE = 3707.2902 DIHED = 5376.6996 1-4 NB = 1773.4280 1-4 EEL = 24342.4230 VDWAALS = 52577.8653 EELEC = -485430.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 194887.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318165.1679 EKtot = 78263.6330 EPtot = -396428.8009 BOND = 1365.3115 ANGLE = 3741.2710 DIHED = 5366.6942 1-4 NB = 1788.2651 1-4 EEL = 24399.8636 VDWAALS = 52716.4816 EELEC = -485806.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 194888.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318164.7992 EKtot = 78009.4116 EPtot = -396174.2108 BOND = 1427.7397 ANGLE = 3710.2813 DIHED = 5413.0207 1-4 NB = 1785.9702 1-4 EEL = 24405.6286 VDWAALS = 52189.9529 EELEC = -485106.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 194889.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318166.0790 EKtot = 77856.2188 EPtot = -396022.2978 BOND = 1409.7434 ANGLE = 3689.1890 DIHED = 5418.1105 1-4 NB = 1790.5774 1-4 EEL = 24454.1883 VDWAALS = 52599.9560 EELEC = -485384.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 194890.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318166.1502 EKtot = 78188.6479 EPtot = -396354.7981 BOND = 1389.1100 ANGLE = 3700.1353 DIHED = 5365.0773 1-4 NB = 1827.3969 1-4 EEL = 24415.6532 VDWAALS = 52757.2538 EELEC = -485809.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 194891.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318167.1284 EKtot = 78333.5491 EPtot = -396500.6774 BOND = 1341.1070 ANGLE = 3719.8401 DIHED = 5378.2456 1-4 NB = 1783.3695 1-4 EEL = 24431.2133 VDWAALS = 52275.1585 EELEC = -485429.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 194892.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318165.3617 EKtot = 77983.7706 EPtot = -396149.1323 BOND = 1373.8211 ANGLE = 3675.9563 DIHED = 5336.7440 1-4 NB = 1781.4566 1-4 EEL = 24420.3386 VDWAALS = 52088.4486 EELEC = -484825.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 194893.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318167.2951 EKtot = 77825.8437 EPtot = -395993.1387 BOND = 1333.6267 ANGLE = 3708.9945 DIHED = 5355.1227 1-4 NB = 1811.8471 1-4 EEL = 24398.9393 VDWAALS = 52509.1598 EELEC = -485110.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 194894.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318168.9043 EKtot = 78091.4313 EPtot = -396260.3356 BOND = 1349.0473 ANGLE = 3668.4025 DIHED = 5401.2260 1-4 NB = 1808.3668 1-4 EEL = 24348.8729 VDWAALS = 52526.0984 EELEC = -485362.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 194895.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318166.5484 EKtot = 78024.1093 EPtot = -396190.6577 BOND = 1388.5791 ANGLE = 3616.8698 DIHED = 5484.6631 1-4 NB = 1780.7152 1-4 EEL = 24360.4561 VDWAALS = 51890.5617 EELEC = -484712.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 194896.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.2952 EKtot = 78283.8566 EPtot = -396451.1519 BOND = 1374.0233 ANGLE = 3662.4672 DIHED = 5416.5303 1-4 NB = 1793.7542 1-4 EEL = 24402.2732 VDWAALS = 52547.9426 EELEC = -485648.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 194897.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318167.4393 EKtot = 78160.8333 EPtot = -396328.2726 BOND = 1383.5694 ANGLE = 3730.8492 DIHED = 5412.7926 1-4 NB = 1806.3443 1-4 EEL = 24468.9000 VDWAALS = 52704.6882 EELEC = -485835.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 194898.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318165.1122 EKtot = 78197.6803 EPtot = -396362.7925 BOND = 1430.8423 ANGLE = 3680.3289 DIHED = 5395.4179 1-4 NB = 1800.7203 1-4 EEL = 24425.4196 VDWAALS = 52535.0451 EELEC = -485630.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 194899.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318164.7975 EKtot = 78163.9643 EPtot = -396328.7619 BOND = 1399.4773 ANGLE = 3683.2753 DIHED = 5373.3199 1-4 NB = 1802.6089 1-4 EEL = 24393.5855 VDWAALS = 52782.8008 EELEC = -485763.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 194900.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318166.6151 EKtot = 77900.3106 EPtot = -396066.9257 BOND = 1416.2010 ANGLE = 3688.7885 DIHED = 5403.2823 1-4 NB = 1796.5557 1-4 EEL = 24395.7036 VDWAALS = 52357.7030 EELEC = -485125.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 194901.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318165.6348 EKtot = 78096.5113 EPtot = -396262.1461 BOND = 1391.5202 ANGLE = 3702.3305 DIHED = 5378.3630 1-4 NB = 1785.1274 1-4 EEL = 24406.7725 VDWAALS = 52726.9259 EELEC = -485653.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 194902.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.2913 EKtot = 78082.0292 EPtot = -396248.3205 BOND = 1377.4341 ANGLE = 3705.3041 DIHED = 5378.5167 1-4 NB = 1805.2477 1-4 EEL = 24432.9816 VDWAALS = 52386.7929 EELEC = -485334.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 194903.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318166.9287 EKtot = 78088.5641 EPtot = -396255.4927 BOND = 1419.7033 ANGLE = 3697.0496 DIHED = 5361.8650 1-4 NB = 1807.6028 1-4 EEL = 24418.9244 VDWAALS = 52545.5455 EELEC = -485506.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 194904.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318166.7875 EKtot = 78109.9503 EPtot = -396276.7379 BOND = 1396.2255 ANGLE = 3731.2288 DIHED = 5370.6618 1-4 NB = 1807.3779 1-4 EEL = 24373.2320 VDWAALS = 52055.8325 EELEC = -485011.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 194905.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318167.3509 EKtot = 77919.1302 EPtot = -396086.4810 BOND = 1365.8731 ANGLE = 3715.4198 DIHED = 5368.6285 1-4 NB = 1807.9421 1-4 EEL = 24378.7554 VDWAALS = 51869.7930 EELEC = -484592.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 194906.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318166.9100 EKtot = 78023.4886 EPtot = -396190.3985 BOND = 1426.7892 ANGLE = 3728.8172 DIHED = 5401.0956 1-4 NB = 1761.7844 1-4 EEL = 24357.0515 VDWAALS = 52881.9740 EELEC = -485747.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 194907.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318167.9441 EKtot = 77931.2816 EPtot = -396099.2258 BOND = 1337.6235 ANGLE = 3688.8669 DIHED = 5387.6882 1-4 NB = 1807.1515 1-4 EEL = 24413.7288 VDWAALS = 52620.9611 EELEC = -485355.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 194908.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318165.7069 EKtot = 77738.4942 EPtot = -395904.2012 BOND = 1402.2230 ANGLE = 3683.6711 DIHED = 5382.7007 1-4 NB = 1790.1083 1-4 EEL = 24354.0601 VDWAALS = 52373.3781 EELEC = -484890.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 194909.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318165.7027 EKtot = 78111.8712 EPtot = -396277.5739 BOND = 1418.8940 ANGLE = 3737.0673 DIHED = 5422.3008 1-4 NB = 1774.2194 1-4 EEL = 24380.5166 VDWAALS = 52669.4147 EELEC = -485679.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 194910.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318167.6051 EKtot = 78327.5212 EPtot = -396495.1262 BOND = 1370.5346 ANGLE = 3626.5029 DIHED = 5388.7374 1-4 NB = 1823.6771 1-4 EEL = 24433.0806 VDWAALS = 52802.9491 EELEC = -485940.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 194911.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318165.7576 EKtot = 78334.8228 EPtot = -396500.5804 BOND = 1439.4192 ANGLE = 3612.3438 DIHED = 5363.2349 1-4 NB = 1784.8623 1-4 EEL = 24431.8425 VDWAALS = 52390.3953 EELEC = -485522.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 194912.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.0719 EKtot = 78028.0979 EPtot = -396194.1698 BOND = 1407.0548 ANGLE = 3656.6189 DIHED = 5403.4043 1-4 NB = 1804.2741 1-4 EEL = 24340.0952 VDWAALS = 52262.9681 EELEC = -485068.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 194913.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318165.4521 EKtot = 77793.3378 EPtot = -395958.7899 BOND = 1389.4183 ANGLE = 3739.5477 DIHED = 5346.5838 1-4 NB = 1786.5361 1-4 EEL = 24385.7423 VDWAALS = 52231.6525 EELEC = -484838.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 194914.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318167.9818 EKtot = 77997.5757 EPtot = -396165.5575 BOND = 1331.2259 ANGLE = 3674.7243 DIHED = 5400.8538 1-4 NB = 1783.0810 1-4 EEL = 24437.7852 VDWAALS = 52544.6994 EELEC = -485337.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 194915.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318165.8409 EKtot = 78115.4663 EPtot = -396281.3071 BOND = 1363.3231 ANGLE = 3731.3494 DIHED = 5393.2319 1-4 NB = 1796.7282 1-4 EEL = 24355.8743 VDWAALS = 52409.2377 EELEC = -485331.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 194916.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318166.8930 EKtot = 77702.3338 EPtot = -395869.2268 BOND = 1410.7914 ANGLE = 3614.4831 DIHED = 5373.5966 1-4 NB = 1774.6867 1-4 EEL = 24416.2109 VDWAALS = 52027.3314 EELEC = -484486.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 194917.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318167.4836 EKtot = 77967.1384 EPtot = -396134.6220 BOND = 1320.8292 ANGLE = 3714.4434 DIHED = 5389.9476 1-4 NB = 1818.1027 1-4 EEL = 24390.3150 VDWAALS = 52343.3017 EELEC = -485111.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 194918.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318165.0987 EKtot = 77955.4930 EPtot = -396120.5917 BOND = 1388.7569 ANGLE = 3691.4963 DIHED = 5393.0743 1-4 NB = 1778.3339 1-4 EEL = 24365.7674 VDWAALS = 53143.6484 EELEC = -485881.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 194919.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318167.9514 EKtot = 78429.5717 EPtot = -396597.5231 BOND = 1378.3267 ANGLE = 3681.8875 DIHED = 5402.1196 1-4 NB = 1782.1264 1-4 EEL = 24326.2695 VDWAALS = 52269.4203 EELEC = -485437.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 194920.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318166.9871 EKtot = 77957.4968 EPtot = -396124.4839 BOND = 1385.8297 ANGLE = 3745.4735 DIHED = 5410.4279 1-4 NB = 1814.6884 1-4 EEL = 24291.1199 VDWAALS = 52516.6301 EELEC = -485288.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 194921.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318166.1135 EKtot = 77825.8634 EPtot = -395991.9769 BOND = 1370.6597 ANGLE = 3645.6532 DIHED = 5387.0394 1-4 NB = 1792.4014 1-4 EEL = 24375.9581 VDWAALS = 52640.6789 EELEC = -485204.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 194922.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318169.0594 EKtot = 78260.2429 EPtot = -396429.3022 BOND = 1403.7734 ANGLE = 3638.0868 DIHED = 5387.7159 1-4 NB = 1785.3270 1-4 EEL = 24422.0515 VDWAALS = 52754.7548 EELEC = -485821.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 194923.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318168.0051 EKtot = 78069.3039 EPtot = -396237.3090 BOND = 1364.5947 ANGLE = 3684.7619 DIHED = 5373.6780 1-4 NB = 1825.3032 1-4 EEL = 24404.6922 VDWAALS = 52806.4924 EELEC = -485696.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 194924.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318165.6684 EKtot = 77803.0042 EPtot = -395968.6726 BOND = 1392.8086 ANGLE = 3687.1080 DIHED = 5397.6175 1-4 NB = 1814.0928 1-4 EEL = 24399.3585 VDWAALS = 52280.8807 EELEC = -484940.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 194925.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318167.4467 EKtot = 78222.9102 EPtot = -396390.3569 BOND = 1380.9452 ANGLE = 3673.4152 DIHED = 5397.6916 1-4 NB = 1783.8406 1-4 EEL = 24371.4328 VDWAALS = 52381.3040 EELEC = -485378.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 194926.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318166.5630 EKtot = 78407.9708 EPtot = -396574.5338 BOND = 1390.1841 ANGLE = 3703.8445 DIHED = 5419.3568 1-4 NB = 1769.2762 1-4 EEL = 24400.2853 VDWAALS = 53175.3826 EELEC = -486432.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 194927.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318166.2995 EKtot = 78203.9821 EPtot = -396370.2816 BOND = 1407.3114 ANGLE = 3715.5914 DIHED = 5421.6313 1-4 NB = 1763.1823 1-4 EEL = 24302.1075 VDWAALS = 52455.6609 EELEC = -485435.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 194928.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318166.2903 EKtot = 78470.9906 EPtot = -396637.2809 BOND = 1399.5142 ANGLE = 3769.0336 DIHED = 5403.2673 1-4 NB = 1776.2776 1-4 EEL = 24405.8363 VDWAALS = 52872.3801 EELEC = -486263.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 194929.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318167.5602 EKtot = 78134.6484 EPtot = -396302.2086 BOND = 1357.8134 ANGLE = 3707.7183 DIHED = 5431.4917 1-4 NB = 1813.1801 1-4 EEL = 24378.1896 VDWAALS = 52341.0980 EELEC = -485331.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 194930.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318167.1946 EKtot = 77876.5340 EPtot = -396043.7286 BOND = 1411.5394 ANGLE = 3783.4491 DIHED = 5380.9389 1-4 NB = 1784.8242 1-4 EEL = 24297.8087 VDWAALS = 51879.0812 EELEC = -484581.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 194931.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318166.4863 EKtot = 78336.1892 EPtot = -396502.6755 BOND = 1372.0880 ANGLE = 3786.2723 DIHED = 5377.2554 1-4 NB = 1831.1434 1-4 EEL = 24393.4884 VDWAALS = 53112.9267 EELEC = -486375.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 194932.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318168.2786 EKtot = 78280.5065 EPtot = -396448.7851 BOND = 1446.7066 ANGLE = 3669.3984 DIHED = 5383.4626 1-4 NB = 1800.5552 1-4 EEL = 24409.8701 VDWAALS = 52482.4960 EELEC = -485641.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 194933.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.3461 EKtot = 78058.0603 EPtot = -396224.4065 BOND = 1371.3289 ANGLE = 3726.0001 DIHED = 5381.5724 1-4 NB = 1798.2886 1-4 EEL = 24358.0537 VDWAALS = 52599.0012 EELEC = -485458.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 194934.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318167.0305 EKtot = 78227.6673 EPtot = -396394.6977 BOND = 1370.2371 ANGLE = 3670.8916 DIHED = 5396.6266 1-4 NB = 1785.2416 1-4 EEL = 24380.5961 VDWAALS = 52781.6277 EELEC = -485779.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 194935.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318166.9235 EKtot = 78188.9034 EPtot = -396355.8269 BOND = 1430.9794 ANGLE = 3729.9883 DIHED = 5363.1360 1-4 NB = 1816.0849 1-4 EEL = 24383.0977 VDWAALS = 52327.9262 EELEC = -485407.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 194936.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318166.8496 EKtot = 78307.8307 EPtot = -396474.6803 BOND = 1357.9325 ANGLE = 3699.0432 DIHED = 5372.7977 1-4 NB = 1808.0588 1-4 EEL = 24390.1126 VDWAALS = 52727.7927 EELEC = -485830.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 194937.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318167.2255 EKtot = 78175.0477 EPtot = -396342.2732 BOND = 1360.8905 ANGLE = 3740.0928 DIHED = 5406.2598 1-4 NB = 1812.7377 1-4 EEL = 24370.3164 VDWAALS = 52481.0418 EELEC = -485513.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 194938.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318167.3839 EKtot = 78350.8694 EPtot = -396518.2533 BOND = 1392.9438 ANGLE = 3678.4756 DIHED = 5379.6347 1-4 NB = 1780.8365 1-4 EEL = 24374.0198 VDWAALS = 52496.7395 EELEC = -485620.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 194939.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318166.6515 EKtot = 77960.7734 EPtot = -396127.4249 BOND = 1359.1519 ANGLE = 3716.5175 DIHED = 5402.6404 1-4 NB = 1801.2855 1-4 EEL = 24424.2764 VDWAALS = 52199.1121 EELEC = -485030.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 194940.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.2554 EKtot = 77963.2464 EPtot = -396129.5019 BOND = 1446.2178 ANGLE = 3668.1519 DIHED = 5408.0967 1-4 NB = 1767.1359 1-4 EEL = 24368.4861 VDWAALS = 52592.2812 EELEC = -485379.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 194941.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318165.2621 EKtot = 78089.9517 EPtot = -396255.2138 BOND = 1395.2490 ANGLE = 3722.4839 DIHED = 5369.9857 1-4 NB = 1788.9795 1-4 EEL = 24335.6830 VDWAALS = 52057.4499 EELEC = -484925.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 194942.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318167.0767 EKtot = 78015.9064 EPtot = -396182.9831 BOND = 1384.3829 ANGLE = 3658.2863 DIHED = 5358.2816 1-4 NB = 1783.5123 1-4 EEL = 24365.4439 VDWAALS = 52641.5284 EELEC = -485374.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 194943.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318166.7990 EKtot = 78222.2279 EPtot = -396389.0269 BOND = 1383.1303 ANGLE = 3731.9178 DIHED = 5352.3147 1-4 NB = 1827.2038 1-4 EEL = 24405.5889 VDWAALS = 52949.9322 EELEC = -486039.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 194944.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318166.9426 EKtot = 78042.5848 EPtot = -396209.5273 BOND = 1415.5054 ANGLE = 3722.2567 DIHED = 5384.4541 1-4 NB = 1764.2884 1-4 EEL = 24360.3289 VDWAALS = 52518.0927 EELEC = -485374.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 194945.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318166.6783 EKtot = 77875.2209 EPtot = -396041.8992 BOND = 1372.3304 ANGLE = 3694.0070 DIHED = 5408.8591 1-4 NB = 1809.2509 1-4 EEL = 24396.1014 VDWAALS = 52166.0970 EELEC = -484888.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 194946.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318167.5996 EKtot = 78346.1131 EPtot = -396513.7128 BOND = 1409.9451 ANGLE = 3739.4835 DIHED = 5360.3618 1-4 NB = 1792.8296 1-4 EEL = 24361.7797 VDWAALS = 53010.2609 EELEC = -486188.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 194947.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318166.6844 EKtot = 78160.5964 EPtot = -396327.2809 BOND = 1383.1225 ANGLE = 3725.2597 DIHED = 5348.4095 1-4 NB = 1774.7056 1-4 EEL = 24367.4611 VDWAALS = 52485.8377 EELEC = -485412.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 194948.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318165.1946 EKtot = 78088.5449 EPtot = -396253.7395 BOND = 1358.2675 ANGLE = 3719.6876 DIHED = 5426.5155 1-4 NB = 1815.8611 1-4 EEL = 24341.7166 VDWAALS = 52491.7223 EELEC = -485407.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 194949.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318166.6058 EKtot = 78286.3252 EPtot = -396452.9309 BOND = 1349.5611 ANGLE = 3627.3288 DIHED = 5439.5735 1-4 NB = 1766.5820 1-4 EEL = 24338.6882 VDWAALS = 52803.2795 EELEC = -485777.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 194950.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318168.4891 EKtot = 78240.8470 EPtot = -396409.3361 BOND = 1370.0917 ANGLE = 3636.5951 DIHED = 5373.9304 1-4 NB = 1804.4853 1-4 EEL = 24440.1841 VDWAALS = 52275.0494 EELEC = -485309.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 194951.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318167.5052 EKtot = 78265.4414 EPtot = -396432.9465 BOND = 1397.9942 ANGLE = 3651.5606 DIHED = 5377.5728 1-4 NB = 1813.3991 1-4 EEL = 24417.8211 VDWAALS = 52213.4925 EELEC = -485304.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 194952.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318166.9858 EKtot = 78100.9059 EPtot = -396267.8917 BOND = 1393.1756 ANGLE = 3610.1607 DIHED = 5407.3235 1-4 NB = 1792.9838 1-4 EEL = 24368.9911 VDWAALS = 52358.7997 EELEC = -485199.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 194953.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318166.4568 EKtot = 77857.5958 EPtot = -396024.0526 BOND = 1417.7654 ANGLE = 3635.0446 DIHED = 5365.5652 1-4 NB = 1801.3332 1-4 EEL = 24420.6123 VDWAALS = 52270.8075 EELEC = -484935.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 194954.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318166.1441 EKtot = 77850.1690 EPtot = -396016.3131 BOND = 1343.7584 ANGLE = 3698.3839 DIHED = 5374.2110 1-4 NB = 1809.5072 1-4 EEL = 24377.1500 VDWAALS = 52421.5514 EELEC = -485040.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 194955.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318167.2174 EKtot = 78478.3967 EPtot = -396645.6141 BOND = 1373.6536 ANGLE = 3668.1852 DIHED = 5372.1681 1-4 NB = 1807.1955 1-4 EEL = 24400.0254 VDWAALS = 52069.2508 EELEC = -485336.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 194956.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318166.6125 EKtot = 77984.2295 EPtot = -396150.8419 BOND = 1419.9268 ANGLE = 3690.5776 DIHED = 5385.5133 1-4 NB = 1779.6553 1-4 EEL = 24297.7508 VDWAALS = 52854.3119 EELEC = -485578.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 194957.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318168.0408 EKtot = 77998.9380 EPtot = -396166.9788 BOND = 1385.4288 ANGLE = 3661.3493 DIHED = 5358.4025 1-4 NB = 1818.1904 1-4 EEL = 24406.9191 VDWAALS = 52869.8538 EELEC = -485667.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 194958.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318167.0834 EKtot = 77979.4096 EPtot = -396146.4929 BOND = 1388.6441 ANGLE = 3660.4036 DIHED = 5367.5218 1-4 NB = 1810.0093 1-4 EEL = 24372.0461 VDWAALS = 52477.4116 EELEC = -485222.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 194959.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318166.9623 EKtot = 78307.2327 EPtot = -396474.1950 BOND = 1386.1610 ANGLE = 3682.2681 DIHED = 5394.4528 1-4 NB = 1751.6560 1-4 EEL = 24377.7641 VDWAALS = 52226.5782 EELEC = -485293.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 194960.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318166.2016 EKtot = 78217.3032 EPtot = -396383.5048 BOND = 1396.1099 ANGLE = 3649.3489 DIHED = 5371.7942 1-4 NB = 1780.3995 1-4 EEL = 24406.7823 VDWAALS = 52527.7833 EELEC = -485515.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 194961.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318166.4771 EKtot = 78153.7126 EPtot = -396320.1897 BOND = 1389.9552 ANGLE = 3756.2611 DIHED = 5368.4406 1-4 NB = 1805.3303 1-4 EEL = 24341.1397 VDWAALS = 52665.1332 EELEC = -485646.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 194962.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318167.5877 EKtot = 78457.1646 EPtot = -396624.7523 BOND = 1377.4455 ANGLE = 3661.6518 DIHED = 5376.0762 1-4 NB = 1789.1762 1-4 EEL = 24450.9949 VDWAALS = 52644.1312 EELEC = -485924.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3630E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 194963.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.2907 EKtot = 78080.5707 EPtot = -396247.8614 BOND = 1355.3817 ANGLE = 3761.5343 DIHED = 5367.2164 1-4 NB = 1795.3760 1-4 EEL = 24367.6560 VDWAALS = 52377.9731 EELEC = -485272.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 194964.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318167.4240 EKtot = 78428.6692 EPtot = -396596.0932 BOND = 1428.9241 ANGLE = 3671.5593 DIHED = 5410.7889 1-4 NB = 1758.4517 1-4 EEL = 24380.3276 VDWAALS = 52659.4473 EELEC = -485905.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 194965.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318166.2837 EKtot = 78229.8773 EPtot = -396396.1610 BOND = 1388.3084 ANGLE = 3692.5654 DIHED = 5381.3368 1-4 NB = 1803.8075 1-4 EEL = 24440.0168 VDWAALS = 52360.3856 EELEC = -485462.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 194966.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318166.7438 EKtot = 78177.4576 EPtot = -396344.2013 BOND = 1420.8780 ANGLE = 3770.4664 DIHED = 5389.3090 1-4 NB = 1773.4118 1-4 EEL = 24358.7505 VDWAALS = 52081.2148 EELEC = -485138.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 194967.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318165.9783 EKtot = 77826.4932 EPtot = -395992.4715 BOND = 1419.9233 ANGLE = 3738.1454 DIHED = 5365.3543 1-4 NB = 1781.4831 1-4 EEL = 24316.3181 VDWAALS = 52020.9136 EELEC = -484634.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 194968.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318166.1806 EKtot = 78054.1508 EPtot = -396220.3314 BOND = 1418.9356 ANGLE = 3751.7906 DIHED = 5369.1493 1-4 NB = 1810.3057 1-4 EEL = 24340.3195 VDWAALS = 52589.8313 EELEC = -485500.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 194969.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318165.6989 EKtot = 78051.5076 EPtot = -396217.2065 BOND = 1376.3455 ANGLE = 3788.4131 DIHED = 5421.6264 1-4 NB = 1806.0963 1-4 EEL = 24419.7122 VDWAALS = 52449.9333 EELEC = -485479.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 194970.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318167.3895 EKtot = 78321.8452 EPtot = -396489.2346 BOND = 1366.3182 ANGLE = 3757.2718 DIHED = 5374.4535 1-4 NB = 1818.0297 1-4 EEL = 24451.1184 VDWAALS = 52350.2579 EELEC = -485606.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 194971.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318166.0311 EKtot = 77869.1332 EPtot = -396035.1643 BOND = 1387.0075 ANGLE = 3805.7115 DIHED = 5414.8921 1-4 NB = 1793.8381 1-4 EEL = 24401.9889 VDWAALS = 53006.9122 EELEC = -485845.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 194972.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318166.7731 EKtot = 78238.7612 EPtot = -396405.5343 BOND = 1356.5300 ANGLE = 3665.7463 DIHED = 5428.8657 1-4 NB = 1757.2092 1-4 EEL = 24341.8475 VDWAALS = 52069.8318 EELEC = -485025.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 194973.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318167.0041 EKtot = 77880.8711 EPtot = -396047.8752 BOND = 1385.8916 ANGLE = 3678.1583 DIHED = 5376.2182 1-4 NB = 1807.5885 1-4 EEL = 24393.8198 VDWAALS = 52276.9081 EELEC = -484966.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 194974.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318166.3344 EKtot = 77889.6728 EPtot = -396056.0072 BOND = 1339.0033 ANGLE = 3682.8947 DIHED = 5389.4741 1-4 NB = 1789.7432 1-4 EEL = 24331.7985 VDWAALS = 52206.1044 EELEC = -484795.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 194975.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318167.1620 EKtot = 78183.6053 EPtot = -396350.7673 BOND = 1372.5682 ANGLE = 3705.9367 DIHED = 5416.3554 1-4 NB = 1784.0581 1-4 EEL = 24371.5012 VDWAALS = 52694.5591 EELEC = -485695.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 194976.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318166.6497 EKtot = 78068.4667 EPtot = -396235.1165 BOND = 1381.1435 ANGLE = 3717.7555 DIHED = 5419.0668 1-4 NB = 1754.6493 1-4 EEL = 24362.4715 VDWAALS = 51984.6178 EELEC = -484854.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 194977.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318166.4047 EKtot = 77866.1438 EPtot = -396032.5485 BOND = 1372.2389 ANGLE = 3641.9116 DIHED = 5415.8627 1-4 NB = 1798.2314 1-4 EEL = 24455.8398 VDWAALS = 52230.9128 EELEC = -484947.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 194978.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318168.1608 EKtot = 78301.4495 EPtot = -396469.6102 BOND = 1383.9933 ANGLE = 3681.7873 DIHED = 5408.1910 1-4 NB = 1769.0125 1-4 EEL = 24401.4785 VDWAALS = 52687.0793 EELEC = -485801.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 194979.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318166.3942 EKtot = 78334.8129 EPtot = -396501.2071 BOND = 1353.0447 ANGLE = 3705.0594 DIHED = 5388.7275 1-4 NB = 1787.8771 1-4 EEL = 24384.9457 VDWAALS = 52335.3277 EELEC = -485456.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 194980.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318166.1494 EKtot = 77897.5643 EPtot = -396063.7136 BOND = 1352.1224 ANGLE = 3659.5845 DIHED = 5392.5208 1-4 NB = 1814.5010 1-4 EEL = 24450.9883 VDWAALS = 52518.8487 EELEC = -485252.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 194981.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318166.0429 EKtot = 77952.9683 EPtot = -396119.0112 BOND = 1358.2589 ANGLE = 3687.2934 DIHED = 5336.2133 1-4 NB = 1808.8847 1-4 EEL = 24426.3963 VDWAALS = 52440.1239 EELEC = -485176.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 194982.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318165.4881 EKtot = 77929.8011 EPtot = -396095.2892 BOND = 1348.5675 ANGLE = 3719.9643 DIHED = 5438.3462 1-4 NB = 1792.0552 1-4 EEL = 24387.8656 VDWAALS = 52129.1463 EELEC = -484911.2342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 194983.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318169.1201 EKtot = 78255.1555 EPtot = -396424.2756 BOND = 1329.9590 ANGLE = 3641.7682 DIHED = 5356.6247 1-4 NB = 1806.2685 1-4 EEL = 24485.2270 VDWAALS = 51960.6485 EELEC = -485004.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 194984.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318165.2833 EKtot = 78163.8067 EPtot = -396329.0900 BOND = 1394.3762 ANGLE = 3765.8034 DIHED = 5396.7392 1-4 NB = 1798.7901 1-4 EEL = 24345.5694 VDWAALS = 52352.5193 EELEC = -485382.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 194985.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318167.3417 EKtot = 78012.0197 EPtot = -396179.3614 BOND = 1402.1017 ANGLE = 3584.0181 DIHED = 5366.4509 1-4 NB = 1799.2166 1-4 EEL = 24381.2477 VDWAALS = 52262.8538 EELEC = -484975.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 194986.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318165.9201 EKtot = 77931.5695 EPtot = -396097.4896 BOND = 1410.5664 ANGLE = 3734.4634 DIHED = 5355.1147 1-4 NB = 1773.2713 1-4 EEL = 24376.8583 VDWAALS = 52413.4737 EELEC = -485161.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 194987.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318166.9752 EKtot = 78009.5395 EPtot = -396176.5148 BOND = 1387.8204 ANGLE = 3663.3051 DIHED = 5335.5831 1-4 NB = 1793.7115 1-4 EEL = 24408.6939 VDWAALS = 52378.8004 EELEC = -485144.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 194988.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318166.6022 EKtot = 78246.5091 EPtot = -396413.1113 BOND = 1386.0597 ANGLE = 3711.3645 DIHED = 5369.1724 1-4 NB = 1787.6853 1-4 EEL = 24449.6068 VDWAALS = 52288.2798 EELEC = -485405.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 194989.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318165.2909 EKtot = 77884.9721 EPtot = -396050.2630 BOND = 1358.9398 ANGLE = 3762.3658 DIHED = 5390.1318 1-4 NB = 1786.3317 1-4 EEL = 24352.3463 VDWAALS = 52834.2370 EELEC = -485534.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 194990.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318167.5651 EKtot = 78057.5911 EPtot = -396225.1562 BOND = 1339.3020 ANGLE = 3742.5132 DIHED = 5379.2404 1-4 NB = 1799.2079 1-4 EEL = 24357.7106 VDWAALS = 52079.4470 EELEC = -484922.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 194991.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318168.3326 EKtot = 78318.1268 EPtot = -396486.4593 BOND = 1396.4220 ANGLE = 3818.5346 DIHED = 5358.5213 1-4 NB = 1783.7050 1-4 EEL = 24326.1533 VDWAALS = 52746.6110 EELEC = -485916.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 194992.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318168.2636 EKtot = 78284.6266 EPtot = -396452.8902 BOND = 1402.0761 ANGLE = 3730.2110 DIHED = 5363.9168 1-4 NB = 1810.7777 1-4 EEL = 24457.9039 VDWAALS = 52164.0011 EELEC = -485381.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 194993.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318167.0469 EKtot = 78166.8885 EPtot = -396333.9354 BOND = 1318.9452 ANGLE = 3750.0503 DIHED = 5368.3098 1-4 NB = 1814.0723 1-4 EEL = 24475.4162 VDWAALS = 52410.2123 EELEC = -485470.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 194994.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318167.7960 EKtot = 78321.6965 EPtot = -396489.4925 BOND = 1313.4870 ANGLE = 3649.9039 DIHED = 5386.1239 1-4 NB = 1822.5385 1-4 EEL = 24405.1659 VDWAALS = 52526.4807 EELEC = -485593.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 194995.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318165.4462 EKtot = 77822.0916 EPtot = -395987.5378 BOND = 1362.5156 ANGLE = 3731.2683 DIHED = 5430.8757 1-4 NB = 1820.5191 1-4 EEL = 24422.0630 VDWAALS = 52870.4544 EELEC = -485625.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 194996.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318167.2617 EKtot = 78050.1322 EPtot = -396217.3939 BOND = 1412.7081 ANGLE = 3695.8066 DIHED = 5446.0207 1-4 NB = 1789.4294 1-4 EEL = 24369.6990 VDWAALS = 52332.0060 EELEC = -485263.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 194997.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318165.4109 EKtot = 77915.5464 EPtot = -396080.9573 BOND = 1404.7840 ANGLE = 3682.9281 DIHED = 5423.6340 1-4 NB = 1776.9272 1-4 EEL = 24357.0139 VDWAALS = 52150.2244 EELEC = -484876.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5980E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 194998.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.1876 EKtot = 77965.4221 EPtot = -396130.6097 BOND = 1406.4783 ANGLE = 3728.1847 DIHED = 5344.3775 1-4 NB = 1774.1082 1-4 EEL = 24329.0359 VDWAALS = 52551.5712 EELEC = -485264.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4244E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 194999.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318167.7647 EKtot = 78040.2968 EPtot = -396208.0616 BOND = 1348.7172 ANGLE = 3690.9640 DIHED = 5344.5642 1-4 NB = 1817.3436 1-4 EEL = 24478.8784 VDWAALS = 52592.4562 EELEC = -485480.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 195000.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318166.1377 EKtot = 77919.9590 EPtot = -396086.0967 BOND = 1331.4669 ANGLE = 3699.8726 DIHED = 5390.0086 1-4 NB = 1824.1621 1-4 EEL = 24354.1334 VDWAALS = 52247.3640 EELEC = -484933.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 195001.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318165.3261 EKtot = 78191.1158 EPtot = -396356.4419 BOND = 1394.5326 ANGLE = 3669.5466 DIHED = 5392.1444 1-4 NB = 1788.8002 1-4 EEL = 24411.9958 VDWAALS = 52018.7542 EELEC = -485032.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 195002.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318163.3991 EKtot = 78012.0411 EPtot = -396175.4403 BOND = 1386.1431 ANGLE = 3683.3395 DIHED = 5377.4012 1-4 NB = 1752.2084 1-4 EEL = 24369.6010 VDWAALS = 52303.9807 EELEC = -485048.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 195003.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318164.5979 EKtot = 78036.1524 EPtot = -396200.7503 BOND = 1374.1446 ANGLE = 3768.2299 DIHED = 5407.7865 1-4 NB = 1781.2151 1-4 EEL = 24449.1613 VDWAALS = 52312.6346 EELEC = -485293.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 195004.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318166.5999 EKtot = 78245.0632 EPtot = -396411.6631 BOND = 1402.0305 ANGLE = 3621.2987 DIHED = 5371.5702 1-4 NB = 1805.8246 1-4 EEL = 24412.2652 VDWAALS = 52748.1269 EELEC = -485772.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 195005.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318166.6842 EKtot = 78252.4909 EPtot = -396419.1750 BOND = 1369.4820 ANGLE = 3635.9087 DIHED = 5349.1049 1-4 NB = 1802.0593 1-4 EEL = 24431.5157 VDWAALS = 52166.2458 EELEC = -485173.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 195006.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318166.5622 EKtot = 78002.6908 EPtot = -396169.2530 BOND = 1350.0203 ANGLE = 3695.0134 DIHED = 5403.2903 1-4 NB = 1793.6473 1-4 EEL = 24451.6820 VDWAALS = 52297.6768 EELEC = -485160.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 195007.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318165.2166 EKtot = 77874.3441 EPtot = -396039.5607 BOND = 1357.0593 ANGLE = 3742.3982 DIHED = 5423.2424 1-4 NB = 1778.2047 1-4 EEL = 24351.4856 VDWAALS = 52265.9727 EELEC = -484957.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 195008.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318166.5755 EKtot = 78024.7647 EPtot = -396191.3402 BOND = 1384.6979 ANGLE = 3682.7883 DIHED = 5389.2136 1-4 NB = 1785.9736 1-4 EEL = 24307.5644 VDWAALS = 52377.6830 EELEC = -485119.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 195009.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318167.2455 EKtot = 78248.0807 EPtot = -396415.3261 BOND = 1398.9720 ANGLE = 3624.1812 DIHED = 5382.5949 1-4 NB = 1801.5987 1-4 EEL = 24304.5747 VDWAALS = 52445.8317 EELEC = -485373.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 195010.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318166.0639 EKtot = 78318.0650 EPtot = -396484.1289 BOND = 1387.5777 ANGLE = 3721.8143 DIHED = 5374.0106 1-4 NB = 1770.9639 1-4 EEL = 24464.5142 VDWAALS = 52204.5232 EELEC = -485407.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 195011.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318166.2425 EKtot = 77925.6931 EPtot = -396091.9355 BOND = 1371.8265 ANGLE = 3706.1608 DIHED = 5435.8085 1-4 NB = 1822.7995 1-4 EEL = 24485.2717 VDWAALS = 52594.3418 EELEC = -485508.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 195012.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318166.3221 EKtot = 78256.4116 EPtot = -396422.7337 BOND = 1394.5562 ANGLE = 3702.5107 DIHED = 5360.3095 1-4 NB = 1771.7987 1-4 EEL = 24379.1672 VDWAALS = 52488.2937 EELEC = -485519.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 195013.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318165.6359 EKtot = 77879.4317 EPtot = -396045.0676 BOND = 1416.7008 ANGLE = 3681.2922 DIHED = 5379.9630 1-4 NB = 1794.7734 1-4 EEL = 24367.6537 VDWAALS = 52382.1777 EELEC = -485067.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 195014.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318165.5898 EKtot = 78246.4779 EPtot = -396412.0678 BOND = 1364.4437 ANGLE = 3678.6718 DIHED = 5396.7286 1-4 NB = 1811.2037 1-4 EEL = 24466.2757 VDWAALS = 52315.2565 EELEC = -485444.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 195015.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318165.4816 EKtot = 78165.9171 EPtot = -396331.3987 BOND = 1372.5544 ANGLE = 3661.4189 DIHED = 5383.7829 1-4 NB = 1771.9922 1-4 EEL = 24396.3686 VDWAALS = 52127.9343 EELEC = -485045.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 195016.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318166.1219 EKtot = 78278.2698 EPtot = -396444.3917 BOND = 1366.1406 ANGLE = 3676.4079 DIHED = 5402.5343 1-4 NB = 1809.7144 1-4 EEL = 24449.9207 VDWAALS = 52261.0452 EELEC = -485410.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 195017.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318165.3261 EKtot = 77863.1232 EPtot = -396028.4494 BOND = 1448.5620 ANGLE = 3725.4527 DIHED = 5396.2654 1-4 NB = 1775.5288 1-4 EEL = 24346.5213 VDWAALS = 52687.4965 EELEC = -485408.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 195018.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.9478 EKtot = 78084.7798 EPtot = -396251.7277 BOND = 1401.0777 ANGLE = 3682.2720 DIHED = 5396.3788 1-4 NB = 1809.6951 1-4 EEL = 24376.2136 VDWAALS = 52308.6604 EELEC = -485226.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 195019.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318165.4667 EKtot = 78046.7375 EPtot = -396212.2041 BOND = 1433.1920 ANGLE = 3711.4391 DIHED = 5449.9408 1-4 NB = 1780.4782 1-4 EEL = 24393.8774 VDWAALS = 52060.9672 EELEC = -485042.0988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 195020.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318167.5362 EKtot = 78092.6690 EPtot = -396260.2051 BOND = 1355.3995 ANGLE = 3616.6427 DIHED = 5385.3780 1-4 NB = 1822.3396 1-4 EEL = 24486.9140 VDWAALS = 52706.6357 EELEC = -485633.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 195021.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.7435 EKtot = 77962.9253 EPtot = -396129.6688 BOND = 1324.9863 ANGLE = 3767.5861 DIHED = 5449.4896 1-4 NB = 1801.5604 1-4 EEL = 24410.1338 VDWAALS = 52372.4945 EELEC = -485255.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 195022.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318167.3421 EKtot = 77951.8302 EPtot = -396119.1724 BOND = 1409.0497 ANGLE = 3682.8788 DIHED = 5427.3287 1-4 NB = 1786.2412 1-4 EEL = 24350.4461 VDWAALS = 52243.6391 EELEC = -485018.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 195023.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318165.4308 EKtot = 78062.4037 EPtot = -396227.8345 BOND = 1471.6992 ANGLE = 3768.5010 DIHED = 5412.4353 1-4 NB = 1765.7856 1-4 EEL = 24349.1824 VDWAALS = 52391.7930 EELEC = -485387.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 195024.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.1139 EKtot = 78136.5862 EPtot = -396302.7001 BOND = 1436.7062 ANGLE = 3703.8820 DIHED = 5367.4959 1-4 NB = 1825.6087 1-4 EEL = 24412.2575 VDWAALS = 52459.8331 EELEC = -485508.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 195025.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318167.3422 EKtot = 78053.6328 EPtot = -396220.9750 BOND = 1455.8802 ANGLE = 3639.4511 DIHED = 5383.7523 1-4 NB = 1776.5403 1-4 EEL = 24380.1000 VDWAALS = 52227.4834 EELEC = -485084.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 195026.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318167.3059 EKtot = 77878.3607 EPtot = -396045.6666 BOND = 1382.2425 ANGLE = 3725.8992 DIHED = 5407.1526 1-4 NB = 1780.6824 1-4 EEL = 24367.6272 VDWAALS = 52347.7346 EELEC = -485057.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 195027.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.7066 EKtot = 78117.1663 EPtot = -396282.8729 BOND = 1448.5919 ANGLE = 3676.4946 DIHED = 5378.2910 1-4 NB = 1773.6509 1-4 EEL = 24350.6726 VDWAALS = 52333.2391 EELEC = -485243.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 195028.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318167.4975 EKtot = 78198.4617 EPtot = -396365.9592 BOND = 1384.6211 ANGLE = 3763.7652 DIHED = 5392.9468 1-4 NB = 1751.9849 1-4 EEL = 24274.1440 VDWAALS = 52152.0871 EELEC = -485085.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 195029.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.5228 EKtot = 78182.9338 EPtot = -396349.4567 BOND = 1404.9683 ANGLE = 3708.9402 DIHED = 5414.2805 1-4 NB = 1786.8142 1-4 EEL = 24294.3129 VDWAALS = 52578.7122 EELEC = -485537.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 195030.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318164.9059 EKtot = 78093.3941 EPtot = -396258.3000 BOND = 1421.1564 ANGLE = 3749.2597 DIHED = 5346.0052 1-4 NB = 1787.4804 1-4 EEL = 24351.9635 VDWAALS = 52170.6678 EELEC = -485084.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 195031.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318167.0995 EKtot = 78305.5909 EPtot = -396472.6904 BOND = 1398.5768 ANGLE = 3606.5142 DIHED = 5412.5224 1-4 NB = 1797.2544 1-4 EEL = 24390.4581 VDWAALS = 52304.6195 EELEC = -485382.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 195032.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318165.3463 EKtot = 78027.8734 EPtot = -396193.2197 BOND = 1411.2955 ANGLE = 3670.0644 DIHED = 5418.2319 1-4 NB = 1779.9711 1-4 EEL = 24367.3489 VDWAALS = 53100.3925 EELEC = -485940.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 195033.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318167.1541 EKtot = 78101.1523 EPtot = -396268.3064 BOND = 1366.8501 ANGLE = 3697.1906 DIHED = 5390.8793 1-4 NB = 1774.2983 1-4 EEL = 24348.9893 VDWAALS = 52585.3174 EELEC = -485431.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 195034.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318166.8099 EKtot = 78157.7890 EPtot = -396324.5989 BOND = 1417.1620 ANGLE = 3625.6796 DIHED = 5396.0041 1-4 NB = 1822.9069 1-4 EEL = 24429.6519 VDWAALS = 52110.2132 EELEC = -485126.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 195035.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318164.8712 EKtot = 78051.3503 EPtot = -396216.2215 BOND = 1380.4057 ANGLE = 3727.5005 DIHED = 5420.6991 1-4 NB = 1812.8560 1-4 EEL = 24413.8471 VDWAALS = 52221.0899 EELEC = -485192.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 195036.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318167.6909 EKtot = 78034.9734 EPtot = -396202.6642 BOND = 1347.2517 ANGLE = 3666.2207 DIHED = 5408.5099 1-4 NB = 1805.3937 1-4 EEL = 24385.5855 VDWAALS = 52538.2948 EELEC = -485353.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 195037.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318168.7516 EKtot = 78212.2350 EPtot = -396380.9866 BOND = 1401.0382 ANGLE = 3674.8479 DIHED = 5340.9300 1-4 NB = 1801.9799 1-4 EEL = 24462.0773 VDWAALS = 52464.0553 EELEC = -485525.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 195038.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318165.0849 EKtot = 77910.0955 EPtot = -396075.1804 BOND = 1474.6865 ANGLE = 3795.9498 DIHED = 5376.9266 1-4 NB = 1775.4106 1-4 EEL = 24290.6670 VDWAALS = 52732.0319 EELEC = -485520.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 195039.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318167.5932 EKtot = 78117.1618 EPtot = -396284.7550 BOND = 1422.9641 ANGLE = 3678.3322 DIHED = 5413.0444 1-4 NB = 1814.9003 1-4 EEL = 24401.7008 VDWAALS = 52509.9608 EELEC = -485525.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 195040.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.2101 EKtot = 78118.7360 EPtot = -396284.9461 BOND = 1384.0202 ANGLE = 3696.8628 DIHED = 5436.9039 1-4 NB = 1812.0840 1-4 EEL = 24417.1168 VDWAALS = 52667.1183 EELEC = -485699.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 195041.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318168.1042 EKtot = 78449.3621 EPtot = -396617.4663 BOND = 1385.4935 ANGLE = 3723.8560 DIHED = 5411.6948 1-4 NB = 1758.0974 1-4 EEL = 24324.6781 VDWAALS = 51978.0266 EELEC = -485199.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 195042.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318166.1957 EKtot = 78129.8607 EPtot = -396296.0565 BOND = 1428.6138 ANGLE = 3714.3891 DIHED = 5395.4576 1-4 NB = 1794.3184 1-4 EEL = 24348.5590 VDWAALS = 52571.0688 EELEC = -485548.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 195043.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.0987 EKtot = 78081.1941 EPtot = -396248.2929 BOND = 1426.8959 ANGLE = 3686.1198 DIHED = 5435.6451 1-4 NB = 1781.0176 1-4 EEL = 24363.8804 VDWAALS = 52718.3628 EELEC = -485660.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 195044.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318167.4891 EKtot = 78044.9283 EPtot = -396212.4175 BOND = 1397.8822 ANGLE = 3792.7243 DIHED = 5391.5838 1-4 NB = 1784.1226 1-4 EEL = 24340.0233 VDWAALS = 52336.1176 EELEC = -485254.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 195045.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.4703 EKtot = 78084.4033 EPtot = -396250.8736 BOND = 1395.3072 ANGLE = 3726.4047 DIHED = 5358.9381 1-4 NB = 1793.6767 1-4 EEL = 24406.8110 VDWAALS = 52922.7938 EELEC = -485854.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 195046.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318167.3077 EKtot = 77996.2556 EPtot = -396163.5632 BOND = 1423.8439 ANGLE = 3789.9860 DIHED = 5376.3426 1-4 NB = 1748.9107 1-4 EEL = 24265.7835 VDWAALS = 52209.4845 EELEC = -484977.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 195047.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.2586 EKtot = 77991.9885 EPtot = -396158.2471 BOND = 1405.6168 ANGLE = 3758.2961 DIHED = 5429.2177 1-4 NB = 1779.8366 1-4 EEL = 24364.1686 VDWAALS = 52822.1324 EELEC = -485717.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 195048.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318165.4429 EKtot = 78146.7498 EPtot = -396312.1926 BOND = 1398.8952 ANGLE = 3737.2592 DIHED = 5400.6903 1-4 NB = 1781.7482 1-4 EEL = 24365.8449 VDWAALS = 52566.9587 EELEC = -485563.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 195049.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318168.0110 EKtot = 78112.6935 EPtot = -396280.7045 BOND = 1360.0517 ANGLE = 3692.4608 DIHED = 5413.1969 1-4 NB = 1786.1213 1-4 EEL = 24403.4946 VDWAALS = 51957.4447 EELEC = -484893.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 195050.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318166.1169 EKtot = 77851.1495 EPtot = -396017.2664 BOND = 1394.4565 ANGLE = 3778.9368 DIHED = 5387.2945 1-4 NB = 1767.1728 1-4 EEL = 24370.3170 VDWAALS = 52484.1324 EELEC = -485199.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 195051.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318166.2198 EKtot = 78231.8807 EPtot = -396398.1005 BOND = 1391.8771 ANGLE = 3758.8822 DIHED = 5414.2730 1-4 NB = 1765.6854 1-4 EEL = 24339.6927 VDWAALS = 52649.1100 EELEC = -485717.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 195052.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318168.2741 EKtot = 78060.3020 EPtot = -396228.5760 BOND = 1348.7305 ANGLE = 3712.7263 DIHED = 5353.8994 1-4 NB = 1816.7924 1-4 EEL = 24328.3710 VDWAALS = 52525.5544 EELEC = -485314.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 195053.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318164.9432 EKtot = 78060.9190 EPtot = -396225.8622 BOND = 1414.7501 ANGLE = 3724.5774 DIHED = 5419.7364 1-4 NB = 1776.6081 1-4 EEL = 24377.8586 VDWAALS = 51713.0146 EELEC = -484652.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 195054.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318166.1007 EKtot = 78015.3898 EPtot = -396181.4904 BOND = 1349.1270 ANGLE = 3711.6697 DIHED = 5369.9161 1-4 NB = 1798.5983 1-4 EEL = 24422.9403 VDWAALS = 52653.6015 EELEC = -485487.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 195055.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318166.0657 EKtot = 77930.0874 EPtot = -396096.1531 BOND = 1408.3031 ANGLE = 3717.5361 DIHED = 5371.5450 1-4 NB = 1778.4128 1-4 EEL = 24354.0423 VDWAALS = 51848.4402 EELEC = -484574.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 195056.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318167.4412 EKtot = 78321.3777 EPtot = -396488.8190 BOND = 1351.7606 ANGLE = 3651.6091 DIHED = 5376.2096 1-4 NB = 1792.6389 1-4 EEL = 24507.5366 VDWAALS = 52193.7750 EELEC = -485362.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 195057.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318167.0220 EKtot = 78107.1737 EPtot = -396274.1957 BOND = 1443.9955 ANGLE = 3693.9212 DIHED = 5370.2111 1-4 NB = 1795.0369 1-4 EEL = 24390.3001 VDWAALS = 52359.5846 EELEC = -485327.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 195058.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318166.7032 EKtot = 78163.0117 EPtot = -396329.7149 BOND = 1350.5645 ANGLE = 3634.0204 DIHED = 5342.6996 1-4 NB = 1825.2262 1-4 EEL = 24434.1171 VDWAALS = 52164.1868 EELEC = -485080.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 195059.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318165.7255 EKtot = 77985.4347 EPtot = -396151.1602 BOND = 1406.7747 ANGLE = 3784.6650 DIHED = 5445.0867 1-4 NB = 1770.2055 1-4 EEL = 24396.3677 VDWAALS = 52032.3047 EELEC = -484986.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 195060.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318164.2440 EKtot = 78210.3670 EPtot = -396374.6111 BOND = 1471.5999 ANGLE = 3712.0658 DIHED = 5377.7704 1-4 NB = 1785.4170 1-4 EEL = 24331.6311 VDWAALS = 52374.7437 EELEC = -485427.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 195061.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318169.0489 EKtot = 78085.8336 EPtot = -396254.8825 BOND = 1366.2674 ANGLE = 3613.0223 DIHED = 5402.7156 1-4 NB = 1809.9972 1-4 EEL = 24386.9191 VDWAALS = 52530.4105 EELEC = -485364.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 195062.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318167.6298 EKtot = 77970.8383 EPtot = -396138.4681 BOND = 1346.6673 ANGLE = 3704.3087 DIHED = 5365.8490 1-4 NB = 1808.7270 1-4 EEL = 24461.0314 VDWAALS = 52661.0337 EELEC = -485486.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 195063.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318166.1168 EKtot = 77792.1961 EPtot = -395958.3129 BOND = 1403.2433 ANGLE = 3745.4931 DIHED = 5422.5922 1-4 NB = 1768.9541 1-4 EEL = 24381.7081 VDWAALS = 52138.5284 EELEC = -484818.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 195064.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318166.9357 EKtot = 78330.1061 EPtot = -396497.0418 BOND = 1363.5785 ANGLE = 3717.2728 DIHED = 5383.9345 1-4 NB = 1795.6411 1-4 EEL = 24353.5007 VDWAALS = 52261.5943 EELEC = -485372.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 195065.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.9552 EKtot = 78229.0751 EPtot = -396397.0303 BOND = 1349.9828 ANGLE = 3692.9110 DIHED = 5373.8500 1-4 NB = 1773.6422 1-4 EEL = 24368.1156 VDWAALS = 52592.5419 EELEC = -485548.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 195066.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318165.2123 EKtot = 78033.0846 EPtot = -396198.2969 BOND = 1401.8111 ANGLE = 3741.6930 DIHED = 5412.8490 1-4 NB = 1754.4521 1-4 EEL = 24294.8335 VDWAALS = 52505.3198 EELEC = -485309.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 195067.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318167.3520 EKtot = 78126.0540 EPtot = -396293.4060 BOND = 1389.0418 ANGLE = 3677.4677 DIHED = 5386.8951 1-4 NB = 1802.8289 1-4 EEL = 24385.8535 VDWAALS = 53266.3550 EELEC = -486201.8480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 195068.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318166.7082 EKtot = 78067.4799 EPtot = -396234.1881 BOND = 1401.4963 ANGLE = 3697.3389 DIHED = 5393.9054 1-4 NB = 1777.0285 1-4 EEL = 24389.9369 VDWAALS = 52247.5005 EELEC = -485141.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 195069.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318166.5398 EKtot = 77997.5686 EPtot = -396164.1084 BOND = 1410.3397 ANGLE = 3699.8679 DIHED = 5394.8082 1-4 NB = 1762.4095 1-4 EEL = 24339.3033 VDWAALS = 52126.5727 EELEC = -484897.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 195070.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318165.9182 EKtot = 77662.2823 EPtot = -395828.2006 BOND = 1476.9718 ANGLE = 3749.6427 DIHED = 5404.5965 1-4 NB = 1759.3383 1-4 EEL = 24333.9942 VDWAALS = 52467.9437 EELEC = -485020.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 195071.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.2033 EKtot = 78018.7995 EPtot = -396185.0027 BOND = 1347.4371 ANGLE = 3776.9665 DIHED = 5343.9653 1-4 NB = 1788.3192 1-4 EEL = 24356.5268 VDWAALS = 52406.7158 EELEC = -485204.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 195072.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318167.5321 EKtot = 77974.8585 EPtot = -396142.3906 BOND = 1418.1410 ANGLE = 3713.7168 DIHED = 5364.2085 1-4 NB = 1805.9754 1-4 EEL = 24349.4388 VDWAALS = 52421.6836 EELEC = -485215.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 195073.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318166.9275 EKtot = 78131.7961 EPtot = -396298.7236 BOND = 1395.7493 ANGLE = 3664.5655 DIHED = 5408.4175 1-4 NB = 1794.0195 1-4 EEL = 24340.6651 VDWAALS = 52467.7661 EELEC = -485369.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 195074.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318164.8264 EKtot = 77955.9703 EPtot = -396120.7966 BOND = 1332.3983 ANGLE = 3697.7236 DIHED = 5354.3541 1-4 NB = 1811.2238 1-4 EEL = 24403.4069 VDWAALS = 52864.5350 EELEC = -485584.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 195075.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -318166.8178 EKtot = 78654.6164 EPtot = -396821.4342 BOND = 1406.5342 ANGLE = 3669.8013 DIHED = 5335.0979 1-4 NB = 1764.1005 1-4 EEL = 24352.0468 VDWAALS = 52834.0822 EELEC = -486183.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 195076.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318165.9261 EKtot = 77758.1208 EPtot = -395924.0469 BOND = 1406.7446 ANGLE = 3725.0098 DIHED = 5373.9470 1-4 NB = 1776.4375 1-4 EEL = 24337.6076 VDWAALS = 52926.0688 EELEC = -485469.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9678E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 195077.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318165.9162 EKtot = 77811.9318 EPtot = -395977.8479 BOND = 1353.2010 ANGLE = 3703.7692 DIHED = 5405.3945 1-4 NB = 1815.8445 1-4 EEL = 24431.2958 VDWAALS = 52081.2861 EELEC = -484768.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 195078.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318165.8023 EKtot = 78138.1711 EPtot = -396303.9734 BOND = 1365.2105 ANGLE = 3748.6859 DIHED = 5357.1168 1-4 NB = 1803.9808 1-4 EEL = 24319.9734 VDWAALS = 52853.9545 EELEC = -485752.8952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 195079.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318167.4522 EKtot = 78281.3905 EPtot = -396448.8427 BOND = 1363.4031 ANGLE = 3667.3064 DIHED = 5367.8485 1-4 NB = 1797.7235 1-4 EEL = 24375.2737 VDWAALS = 52544.8472 EELEC = -485565.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 195080.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318166.6982 EKtot = 77831.3885 EPtot = -395998.0867 BOND = 1354.1392 ANGLE = 3706.0696 DIHED = 5390.3673 1-4 NB = 1780.4041 1-4 EEL = 24400.8573 VDWAALS = 52007.0731 EELEC = -484636.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 195081.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318166.5380 EKtot = 78447.3103 EPtot = -396613.8483 BOND = 1405.2290 ANGLE = 3685.7974 DIHED = 5349.6638 1-4 NB = 1796.3819 1-4 EEL = 24378.7671 VDWAALS = 52395.4133 EELEC = -485625.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 195082.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318166.5222 EKtot = 78253.5315 EPtot = -396420.0537 BOND = 1413.0149 ANGLE = 3601.0686 DIHED = 5364.2278 1-4 NB = 1795.6608 1-4 EEL = 24368.5396 VDWAALS = 52326.3732 EELEC = -485288.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 195083.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.9095 EKtot = 78069.8124 EPtot = -396236.7219 BOND = 1342.4323 ANGLE = 3638.3446 DIHED = 5403.3217 1-4 NB = 1782.4304 1-4 EEL = 24331.0935 VDWAALS = 52614.7590 EELEC = -485349.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 195084.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318165.7772 EKtot = 78184.8184 EPtot = -396350.5957 BOND = 1387.2303 ANGLE = 3644.5843 DIHED = 5375.8884 1-4 NB = 1791.2957 1-4 EEL = 24381.2619 VDWAALS = 52524.3151 EELEC = -485455.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 195085.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318167.7193 EKtot = 78466.7357 EPtot = -396634.4550 BOND = 1331.9882 ANGLE = 3686.8223 DIHED = 5399.2048 1-4 NB = 1827.8508 1-4 EEL = 24380.3628 VDWAALS = 52496.2331 EELEC = -485756.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 195086.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.4060 EKtot = 77993.0689 EPtot = -396159.4749 BOND = 1389.7368 ANGLE = 3648.1814 DIHED = 5376.6689 1-4 NB = 1795.1356 1-4 EEL = 24303.4521 VDWAALS = 52071.6449 EELEC = -484744.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 195087.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.1670 EKtot = 77954.5693 EPtot = -396120.7362 BOND = 1414.2938 ANGLE = 3666.2540 DIHED = 5377.8635 1-4 NB = 1782.5932 1-4 EEL = 24333.9347 VDWAALS = 52671.4451 EELEC = -485367.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 195088.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318165.3636 EKtot = 78025.5296 EPtot = -396190.8931 BOND = 1395.5181 ANGLE = 3621.5887 DIHED = 5378.8235 1-4 NB = 1770.8583 1-4 EEL = 24320.6060 VDWAALS = 52125.8874 EELEC = -484804.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 195089.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318167.6168 EKtot = 78108.5088 EPtot = -396276.1256 BOND = 1390.9694 ANGLE = 3688.4177 DIHED = 5416.2070 1-4 NB = 1783.8398 1-4 EEL = 24381.3880 VDWAALS = 51859.1147 EELEC = -484796.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 195090.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318166.7047 EKtot = 78339.7391 EPtot = -396506.4438 BOND = 1354.7573 ANGLE = 3781.6258 DIHED = 5389.4719 1-4 NB = 1795.0790 1-4 EEL = 24347.5715 VDWAALS = 52137.6833 EELEC = -485312.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 195091.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318166.2352 EKtot = 78364.6206 EPtot = -396530.8558 BOND = 1406.4751 ANGLE = 3681.4568 DIHED = 5400.0294 1-4 NB = 1792.7287 1-4 EEL = 24400.0990 VDWAALS = 52700.6968 EELEC = -485912.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 195092.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318166.9784 EKtot = 78149.2487 EPtot = -396316.2271 BOND = 1359.5153 ANGLE = 3695.1816 DIHED = 5380.6683 1-4 NB = 1786.8790 1-4 EEL = 24393.9050 VDWAALS = 52639.8198 EELEC = -485572.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 195093.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318165.2080 EKtot = 77996.0473 EPtot = -396161.2553 BOND = 1407.5194 ANGLE = 3678.6350 DIHED = 5381.9211 1-4 NB = 1776.8600 1-4 EEL = 24315.1856 VDWAALS = 52135.1774 EELEC = -484856.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 195094.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318166.2255 EKtot = 78272.9520 EPtot = -396439.1775 BOND = 1365.3787 ANGLE = 3789.7669 DIHED = 5367.3576 1-4 NB = 1770.9433 1-4 EEL = 24327.5242 VDWAALS = 52800.7712 EELEC = -485860.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 195095.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318168.8064 EKtot = 78282.3479 EPtot = -396451.1543 BOND = 1386.4610 ANGLE = 3647.4537 DIHED = 5385.9784 1-4 NB = 1788.2903 1-4 EEL = 24373.7739 VDWAALS = 52684.3468 EELEC = -485717.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 195096.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318167.4243 EKtot = 78457.9755 EPtot = -396625.3998 BOND = 1348.1228 ANGLE = 3734.7396 DIHED = 5373.2639 1-4 NB = 1749.0125 1-4 EEL = 24387.4051 VDWAALS = 52919.1103 EELEC = -486137.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 195097.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318166.6924 EKtot = 78300.8302 EPtot = -396467.5227 BOND = 1479.8993 ANGLE = 3697.3093 DIHED = 5395.9701 1-4 NB = 1741.1244 1-4 EEL = 24302.5761 VDWAALS = 52516.7993 EELEC = -485601.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 195098.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318166.6386 EKtot = 77863.9261 EPtot = -396030.5646 BOND = 1375.5490 ANGLE = 3712.6565 DIHED = 5380.6822 1-4 NB = 1788.6082 1-4 EEL = 24387.5797 VDWAALS = 52446.2972 EELEC = -485121.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 195099.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318167.0430 EKtot = 78105.4724 EPtot = -396272.5153 BOND = 1411.2066 ANGLE = 3721.1627 DIHED = 5379.8142 1-4 NB = 1787.8834 1-4 EEL = 24398.6680 VDWAALS = 52129.1093 EELEC = -485100.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 195100.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318167.1885 EKtot = 78012.8899 EPtot = -396180.0784 BOND = 1382.4563 ANGLE = 3742.1650 DIHED = 5364.2492 1-4 NB = 1808.8030 1-4 EEL = 24322.4253 VDWAALS = 52260.6139 EELEC = -485060.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 195101.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.8576 EKtot = 78050.0229 EPtot = -396216.8805 BOND = 1412.9089 ANGLE = 3743.1723 DIHED = 5431.1360 1-4 NB = 1759.9187 1-4 EEL = 24382.8879 VDWAALS = 52324.7688 EELEC = -485271.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 195102.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318165.7557 EKtot = 78050.8991 EPtot = -396216.6548 BOND = 1430.4282 ANGLE = 3705.6171 DIHED = 5419.4710 1-4 NB = 1760.1691 1-4 EEL = 24310.1094 VDWAALS = 52514.3552 EELEC = -485356.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 195103.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318167.0546 EKtot = 78179.1731 EPtot = -396346.2278 BOND = 1367.8619 ANGLE = 3777.2527 DIHED = 5412.5702 1-4 NB = 1789.0882 1-4 EEL = 24428.2479 VDWAALS = 52882.4271 EELEC = -486003.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 195104.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318165.5350 EKtot = 78190.9699 EPtot = -396356.5050 BOND = 1432.4068 ANGLE = 3741.0072 DIHED = 5380.1589 1-4 NB = 1789.5620 1-4 EEL = 24364.6913 VDWAALS = 52339.6682 EELEC = -485403.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 195105.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318165.8524 EKtot = 78056.3014 EPtot = -396222.1538 BOND = 1395.0806 ANGLE = 3753.4569 DIHED = 5420.6212 1-4 NB = 1802.3893 1-4 EEL = 24330.7049 VDWAALS = 52689.5149 EELEC = -485613.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 195106.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318165.8143 EKtot = 78034.0757 EPtot = -396199.8900 BOND = 1418.5610 ANGLE = 3823.2010 DIHED = 5400.8930 1-4 NB = 1773.4943 1-4 EEL = 24371.3630 VDWAALS = 52435.8307 EELEC = -485423.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 195107.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318165.7256 EKtot = 77986.9244 EPtot = -396152.6500 BOND = 1437.1250 ANGLE = 3789.4940 DIHED = 5379.4079 1-4 NB = 1791.6389 1-4 EEL = 24348.0386 VDWAALS = 52286.5775 EELEC = -485184.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 195108.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318165.7019 EKtot = 78131.3029 EPtot = -396297.0048 BOND = 1477.9645 ANGLE = 3793.1841 DIHED = 5400.0933 1-4 NB = 1761.7011 1-4 EEL = 24290.6470 VDWAALS = 52383.2447 EELEC = -485403.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 195109.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318167.0047 EKtot = 78280.1240 EPtot = -396447.1287 BOND = 1433.1428 ANGLE = 3734.5749 DIHED = 5396.0106 1-4 NB = 1761.8300 1-4 EEL = 24329.3427 VDWAALS = 52733.2606 EELEC = -485835.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 195110.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318166.5534 EKtot = 77883.7190 EPtot = -396050.2724 BOND = 1395.6924 ANGLE = 3847.4130 DIHED = 5399.8999 1-4 NB = 1778.2124 1-4 EEL = 24317.2475 VDWAALS = 52909.8784 EELEC = -485698.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 195111.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318166.8141 EKtot = 77896.6486 EPtot = -396063.4627 BOND = 1416.7513 ANGLE = 3779.6822 DIHED = 5379.7804 1-4 NB = 1780.8265 1-4 EEL = 24263.5096 VDWAALS = 52571.2922 EELEC = -485255.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 195112.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318166.6482 EKtot = 78082.7885 EPtot = -396249.4367 BOND = 1378.0920 ANGLE = 3842.1574 DIHED = 5358.6998 1-4 NB = 1773.6452 1-4 EEL = 24388.2941 VDWAALS = 52508.1423 EELEC = -485498.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 195113.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318166.0016 EKtot = 78124.5019 EPtot = -396290.5035 BOND = 1344.5478 ANGLE = 3863.7281 DIHED = 5341.7624 1-4 NB = 1808.1648 1-4 EEL = 24287.4695 VDWAALS = 52495.3471 EELEC = -485431.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 195114.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318165.7342 EKtot = 78220.8302 EPtot = -396386.5644 BOND = 1367.4964 ANGLE = 3758.8731 DIHED = 5380.4524 1-4 NB = 1790.0105 1-4 EEL = 24374.3371 VDWAALS = 52287.1779 EELEC = -485344.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 195115.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318166.4904 EKtot = 78252.7460 EPtot = -396419.2364 BOND = 1394.5298 ANGLE = 3762.1484 DIHED = 5378.7640 1-4 NB = 1796.1200 1-4 EEL = 24315.0591 VDWAALS = 52411.9759 EELEC = -485477.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 195116.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318168.4789 EKtot = 78418.9507 EPtot = -396587.4296 BOND = 1379.4722 ANGLE = 3714.0788 DIHED = 5346.0639 1-4 NB = 1809.4454 1-4 EEL = 24403.0265 VDWAALS = 52095.4374 EELEC = -485334.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 195117.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318166.6855 EKtot = 77964.8662 EPtot = -396131.5517 BOND = 1389.9360 ANGLE = 3798.5755 DIHED = 5380.3483 1-4 NB = 1799.3249 1-4 EEL = 24365.9830 VDWAALS = 52393.4853 EELEC = -485259.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 195118.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318166.8755 EKtot = 78168.9510 EPtot = -396335.8266 BOND = 1434.9452 ANGLE = 3776.8823 DIHED = 5390.7129 1-4 NB = 1811.3367 1-4 EEL = 24332.1795 VDWAALS = 52582.4390 EELEC = -485664.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 195119.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318165.3537 EKtot = 78074.7049 EPtot = -396240.0585 BOND = 1386.4649 ANGLE = 3786.2626 DIHED = 5375.5233 1-4 NB = 1790.2521 1-4 EEL = 24351.8200 VDWAALS = 52198.2929 EELEC = -485128.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 195120.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318166.7521 EKtot = 78432.1912 EPtot = -396598.9433 BOND = 1377.6356 ANGLE = 3732.2226 DIHED = 5416.6349 1-4 NB = 1785.6399 1-4 EEL = 24296.3807 VDWAALS = 52880.1670 EELEC = -486087.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 195121.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318166.8727 EKtot = 77909.4259 EPtot = -396076.2986 BOND = 1377.8417 ANGLE = 3803.6500 DIHED = 5410.3493 1-4 NB = 1806.6217 1-4 EEL = 24340.6569 VDWAALS = 52440.0235 EELEC = -485255.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 195122.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318168.5701 EKtot = 78600.3950 EPtot = -396768.9651 BOND = 1362.8307 ANGLE = 3707.3556 DIHED = 5378.5163 1-4 NB = 1815.8775 1-4 EEL = 24436.7206 VDWAALS = 52682.2748 EELEC = -486152.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 195123.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318165.8106 EKtot = 78094.7486 EPtot = -396260.5592 BOND = 1414.0953 ANGLE = 3705.4196 DIHED = 5362.1294 1-4 NB = 1763.6928 1-4 EEL = 24416.7533 VDWAALS = 52392.2771 EELEC = -485314.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 195124.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318164.6280 EKtot = 77720.4572 EPtot = -395885.0852 BOND = 1379.7076 ANGLE = 3685.2029 DIHED = 5401.2818 1-4 NB = 1769.9700 1-4 EEL = 24288.7529 VDWAALS = 52477.6124 EELEC = -484887.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 195125.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318166.5011 EKtot = 78264.0020 EPtot = -396430.5031 BOND = 1392.0562 ANGLE = 3640.4294 DIHED = 5381.4855 1-4 NB = 1772.7731 1-4 EEL = 24397.5389 VDWAALS = 52377.6620 EELEC = -485392.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 195126.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318164.9283 EKtot = 78147.6732 EPtot = -396312.6015 BOND = 1378.6997 ANGLE = 3763.9382 DIHED = 5378.1332 1-4 NB = 1785.8035 1-4 EEL = 24341.1169 VDWAALS = 53356.6945 EELEC = -486316.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 195127.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318166.7495 EKtot = 78031.7181 EPtot = -396198.4676 BOND = 1406.7194 ANGLE = 3697.6076 DIHED = 5372.6571 1-4 NB = 1789.4927 1-4 EEL = 24366.5422 VDWAALS = 52503.9740 EELEC = -485335.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 195128.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318166.1230 EKtot = 78359.5438 EPtot = -396525.6668 BOND = 1318.5030 ANGLE = 3732.6865 DIHED = 5435.9772 1-4 NB = 1751.8871 1-4 EEL = 24321.9027 VDWAALS = 52632.2545 EELEC = -485718.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 195129.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318165.5968 EKtot = 78229.9149 EPtot = -396395.5117 BOND = 1374.7456 ANGLE = 3692.5711 DIHED = 5353.2120 1-4 NB = 1769.1460 1-4 EEL = 24371.4821 VDWAALS = 52738.1236 EELEC = -485694.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 195130.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318165.1359 EKtot = 78221.3423 EPtot = -396386.4782 BOND = 1396.0398 ANGLE = 3717.7881 DIHED = 5370.5925 1-4 NB = 1767.0950 1-4 EEL = 24366.5693 VDWAALS = 51831.0641 EELEC = -484835.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 195131.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318166.3044 EKtot = 78391.0062 EPtot = -396557.3106 BOND = 1405.3337 ANGLE = 3632.4578 DIHED = 5404.5824 1-4 NB = 1798.5770 1-4 EEL = 24361.5400 VDWAALS = 52478.1313 EELEC = -485637.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 195132.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318164.8824 EKtot = 78131.2704 EPtot = -396296.1528 BOND = 1381.3392 ANGLE = 3684.6661 DIHED = 5406.1830 1-4 NB = 1815.6029 1-4 EEL = 24396.0557 VDWAALS = 52730.6131 EELEC = -485710.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 195133.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.8600 EKtot = 78160.1386 EPtot = -396326.9985 BOND = 1391.2480 ANGLE = 3667.2747 DIHED = 5390.0440 1-4 NB = 1802.8728 1-4 EEL = 24314.0070 VDWAALS = 52708.3835 EELEC = -485600.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 195134.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318166.2822 EKtot = 78385.6910 EPtot = -396551.9732 BOND = 1414.5691 ANGLE = 3756.8029 DIHED = 5378.8891 1-4 NB = 1795.8776 1-4 EEL = 24340.4265 VDWAALS = 52466.4543 EELEC = -485704.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 195135.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318167.0520 EKtot = 78075.5702 EPtot = -396242.6221 BOND = 1356.4776 ANGLE = 3674.7613 DIHED = 5350.2539 1-4 NB = 1774.3431 1-4 EEL = 24345.9772 VDWAALS = 52986.7107 EELEC = -485731.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 195136.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318169.1301 EKtot = 78018.3397 EPtot = -396187.4698 BOND = 1403.0182 ANGLE = 3593.8207 DIHED = 5425.4055 1-4 NB = 1782.9792 1-4 EEL = 24370.2256 VDWAALS = 52311.7378 EELEC = -485074.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 195137.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318166.7139 EKtot = 77904.4789 EPtot = -396071.1928 BOND = 1357.6567 ANGLE = 3725.2964 DIHED = 5400.7408 1-4 NB = 1813.3343 1-4 EEL = 24378.9594 VDWAALS = 51923.3200 EELEC = -484670.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 195138.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318167.6755 EKtot = 78064.7294 EPtot = -396232.4049 BOND = 1369.7606 ANGLE = 3649.8488 DIHED = 5382.8962 1-4 NB = 1788.2156 1-4 EEL = 24448.0613 VDWAALS = 52217.0217 EELEC = -485088.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 195139.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318166.0618 EKtot = 77999.5840 EPtot = -396165.6458 BOND = 1387.9534 ANGLE = 3664.6427 DIHED = 5408.8921 1-4 NB = 1761.6180 1-4 EEL = 24382.3552 VDWAALS = 52738.3287 EELEC = -485509.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 195140.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318165.7360 EKtot = 78108.7523 EPtot = -396274.4883 BOND = 1359.2071 ANGLE = 3652.3121 DIHED = 5360.1579 1-4 NB = 1817.0547 1-4 EEL = 24409.8957 VDWAALS = 52685.5307 EELEC = -485558.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 195141.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318166.6851 EKtot = 78294.6912 EPtot = -396461.3763 BOND = 1404.5792 ANGLE = 3677.7709 DIHED = 5376.0202 1-4 NB = 1778.2819 1-4 EEL = 24359.0404 VDWAALS = 52328.8588 EELEC = -485385.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 195142.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318164.9418 EKtot = 77893.3457 EPtot = -396058.2876 BOND = 1347.2830 ANGLE = 3671.1792 DIHED = 5431.3990 1-4 NB = 1796.6106 1-4 EEL = 24436.4289 VDWAALS = 52568.1836 EELEC = -485309.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 195143.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318165.7781 EKtot = 78139.4542 EPtot = -396305.2323 BOND = 1412.7073 ANGLE = 3635.7257 DIHED = 5381.3290 1-4 NB = 1773.8818 1-4 EEL = 24378.8597 VDWAALS = 52395.8968 EELEC = -485283.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 195144.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.5086 EKtot = 78182.6334 EPtot = -396349.1420 BOND = 1411.1383 ANGLE = 3675.6946 DIHED = 5391.1377 1-4 NB = 1783.9438 1-4 EEL = 24355.6813 VDWAALS = 52188.7458 EELEC = -485155.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 195145.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.8252 EKtot = 78117.5480 EPtot = -396284.3732 BOND = 1356.1629 ANGLE = 3699.4493 DIHED = 5352.2302 1-4 NB = 1767.8079 1-4 EEL = 24315.9013 VDWAALS = 52284.5412 EELEC = -485060.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 195146.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318165.8361 EKtot = 78113.1488 EPtot = -396278.9849 BOND = 1360.5977 ANGLE = 3700.6259 DIHED = 5376.7050 1-4 NB = 1783.9663 1-4 EEL = 24351.4135 VDWAALS = 52550.3795 EELEC = -485402.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 195147.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318168.6805 EKtot = 78225.6671 EPtot = -396394.3476 BOND = 1372.7014 ANGLE = 3672.0124 DIHED = 5397.5456 1-4 NB = 1788.4839 1-4 EEL = 24463.3689 VDWAALS = 52876.5174 EELEC = -485964.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 195148.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318167.1198 EKtot = 78123.8311 EPtot = -396290.9509 BOND = 1356.9660 ANGLE = 3709.5741 DIHED = 5391.4028 1-4 NB = 1773.2629 1-4 EEL = 24397.3074 VDWAALS = 52403.5156 EELEC = -485322.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 195149.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318165.1108 EKtot = 77944.4270 EPtot = -396109.5378 BOND = 1428.7729 ANGLE = 3698.9047 DIHED = 5382.4992 1-4 NB = 1790.4468 1-4 EEL = 24342.2471 VDWAALS = 52753.2010 EELEC = -485505.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 195150.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.7656 EKtot = 77965.7931 EPtot = -396131.5588 BOND = 1349.5912 ANGLE = 3603.6449 DIHED = 5337.1318 1-4 NB = 1801.5194 1-4 EEL = 24405.2859 VDWAALS = 52195.9368 EELEC = -484824.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 195151.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318164.9408 EKtot = 78164.4676 EPtot = -396329.4084 BOND = 1432.2761 ANGLE = 3752.3833 DIHED = 5375.3222 1-4 NB = 1775.3884 1-4 EEL = 24406.5311 VDWAALS = 52515.6085 EELEC = -485586.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 195152.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.8523 EKtot = 78036.8153 EPtot = -396203.6677 BOND = 1353.2441 ANGLE = 3645.0375 DIHED = 5425.7528 1-4 NB = 1852.7247 1-4 EEL = 24448.2790 VDWAALS = 52628.8413 EELEC = -485557.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 195153.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318167.1880 EKtot = 78136.5050 EPtot = -396303.6930 BOND = 1393.5045 ANGLE = 3708.1995 DIHED = 5378.8196 1-4 NB = 1784.3280 1-4 EEL = 24362.8544 VDWAALS = 52883.8404 EELEC = -485815.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 195154.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318166.3814 EKtot = 77921.9287 EPtot = -396088.3101 BOND = 1381.2736 ANGLE = 3664.8745 DIHED = 5360.7009 1-4 NB = 1802.3441 1-4 EEL = 24413.3531 VDWAALS = 52611.8614 EELEC = -485322.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 195155.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318167.1461 EKtot = 78343.1417 EPtot = -396510.2878 BOND = 1351.7215 ANGLE = 3732.4067 DIHED = 5351.9137 1-4 NB = 1755.9947 1-4 EEL = 24472.0123 VDWAALS = 52074.8800 EELEC = -485249.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 195156.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318166.4382 EKtot = 78138.2964 EPtot = -396304.7346 BOND = 1428.7207 ANGLE = 3590.8456 DIHED = 5397.9055 1-4 NB = 1777.5094 1-4 EEL = 24358.6107 VDWAALS = 53016.3276 EELEC = -485874.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 195157.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318166.1221 EKtot = 77904.9672 EPtot = -396071.0894 BOND = 1370.0146 ANGLE = 3677.5489 DIHED = 5311.7996 1-4 NB = 1807.9170 1-4 EEL = 24406.1840 VDWAALS = 52473.8777 EELEC = -485118.4312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 195158.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318167.6982 EKtot = 78396.7764 EPtot = -396564.4746 BOND = 1378.1591 ANGLE = 3699.5846 DIHED = 5393.3622 1-4 NB = 1775.5520 1-4 EEL = 24321.8867 VDWAALS = 53003.9685 EELEC = -486136.9877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 195159.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318167.4691 EKtot = 77904.6718 EPtot = -396072.1408 BOND = 1411.3527 ANGLE = 3633.6135 DIHED = 5429.8872 1-4 NB = 1788.9764 1-4 EEL = 24328.7916 VDWAALS = 52110.4607 EELEC = -484775.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 195160.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318167.1730 EKtot = 78122.4341 EPtot = -396289.6071 BOND = 1408.9765 ANGLE = 3694.0584 DIHED = 5344.3161 1-4 NB = 1779.1653 1-4 EEL = 24366.4329 VDWAALS = 52354.1823 EELEC = -485236.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 195161.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318166.9198 EKtot = 78066.7729 EPtot = -396233.6927 BOND = 1460.9366 ANGLE = 3693.1114 DIHED = 5409.9541 1-4 NB = 1800.1069 1-4 EEL = 24344.3608 VDWAALS = 52435.4650 EELEC = -485377.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 195162.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318166.7363 EKtot = 78199.9309 EPtot = -396366.6672 BOND = 1343.0195 ANGLE = 3666.1601 DIHED = 5399.5744 1-4 NB = 1789.0562 1-4 EEL = 24349.6788 VDWAALS = 52012.7564 EELEC = -484926.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 195163.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318166.8986 EKtot = 78362.5572 EPtot = -396529.4558 BOND = 1363.0072 ANGLE = 3697.3395 DIHED = 5362.5136 1-4 NB = 1800.0039 1-4 EEL = 24314.1196 VDWAALS = 52426.6730 EELEC = -485493.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 195164.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318167.5255 EKtot = 78103.2613 EPtot = -396270.7868 BOND = 1379.3234 ANGLE = 3610.3307 DIHED = 5398.2904 1-4 NB = 1803.2399 1-4 EEL = 24379.0907 VDWAALS = 52237.1760 EELEC = -485078.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 195165.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318167.2264 EKtot = 77896.3826 EPtot = -396063.6090 BOND = 1413.3951 ANGLE = 3631.7209 DIHED = 5375.7940 1-4 NB = 1789.9055 1-4 EEL = 24353.7126 VDWAALS = 52467.2194 EELEC = -485095.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 195166.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318165.6381 EKtot = 77829.3188 EPtot = -395994.9569 BOND = 1385.1226 ANGLE = 3681.6799 DIHED = 5395.3306 1-4 NB = 1764.6783 1-4 EEL = 24243.7683 VDWAALS = 52675.3894 EELEC = -485140.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 195167.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318166.7274 EKtot = 78177.4262 EPtot = -396344.1536 BOND = 1363.0168 ANGLE = 3740.8058 DIHED = 5372.7262 1-4 NB = 1782.4101 1-4 EEL = 24370.9551 VDWAALS = 52624.3456 EELEC = -485598.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 195168.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318167.6431 EKtot = 78327.1010 EPtot = -396494.7441 BOND = 1327.6868 ANGLE = 3768.4693 DIHED = 5416.0538 1-4 NB = 1766.9555 1-4 EEL = 24314.9021 VDWAALS = 52809.1611 EELEC = -485897.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 195169.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318166.9929 EKtot = 78283.6972 EPtot = -396450.6902 BOND = 1357.3997 ANGLE = 3703.3606 DIHED = 5375.2880 1-4 NB = 1786.7971 1-4 EEL = 24357.6088 VDWAALS = 52292.1737 EELEC = -485323.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 195170.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318166.0494 EKtot = 78208.0781 EPtot = -396374.1275 BOND = 1427.0689 ANGLE = 3703.1334 DIHED = 5368.8209 1-4 NB = 1786.8638 1-4 EEL = 24388.0968 VDWAALS = 52472.6168 EELEC = -485520.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 195171.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318166.8492 EKtot = 78030.9673 EPtot = -396197.8165 BOND = 1349.2858 ANGLE = 3661.9992 DIHED = 5331.4315 1-4 NB = 1809.7498 1-4 EEL = 24417.4600 VDWAALS = 52921.8475 EELEC = -485689.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 195172.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.1028 EKtot = 78072.2418 EPtot = -396238.3445 BOND = 1369.8084 ANGLE = 3704.5353 DIHED = 5422.2386 1-4 NB = 1789.4419 1-4 EEL = 24325.5195 VDWAALS = 52262.6472 EELEC = -485112.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 195173.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318165.3069 EKtot = 77803.3501 EPtot = -395968.6569 BOND = 1438.7511 ANGLE = 3702.0378 DIHED = 5360.2631 1-4 NB = 1781.6579 1-4 EEL = 24386.7577 VDWAALS = 52043.3773 EELEC = -484681.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9257E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 195174.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318164.7209 EKtot = 77930.6465 EPtot = -396095.3674 BOND = 1411.9535 ANGLE = 3706.3912 DIHED = 5378.4806 1-4 NB = 1773.5820 1-4 EEL = 24406.1058 VDWAALS = 52081.7120 EELEC = -484853.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 195175.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318166.2533 EKtot = 78323.9899 EPtot = -396490.2432 BOND = 1444.7187 ANGLE = 3677.2714 DIHED = 5357.0209 1-4 NB = 1810.6708 1-4 EEL = 24370.9370 VDWAALS = 52740.7960 EELEC = -485891.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 195176.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318166.7796 EKtot = 78208.9453 EPtot = -396375.7249 BOND = 1442.3925 ANGLE = 3711.4698 DIHED = 5383.4227 1-4 NB = 1799.6629 1-4 EEL = 24355.2652 VDWAALS = 52440.7632 EELEC = -485508.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 195177.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318166.6318 EKtot = 77940.4914 EPtot = -396107.1232 BOND = 1415.5103 ANGLE = 3752.5833 DIHED = 5379.8727 1-4 NB = 1790.1043 1-4 EEL = 24422.2181 VDWAALS = 52206.6136 EELEC = -485074.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 195178.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318166.9374 EKtot = 77830.7113 EPtot = -395997.6488 BOND = 1452.4068 ANGLE = 3677.9907 DIHED = 5368.1770 1-4 NB = 1791.5454 1-4 EEL = 24355.6479 VDWAALS = 52439.2088 EELEC = -485082.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 195179.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318167.3219 EKtot = 78306.5294 EPtot = -396473.8513 BOND = 1315.7344 ANGLE = 3703.8225 DIHED = 5455.8588 1-4 NB = 1812.5495 1-4 EEL = 24391.2711 VDWAALS = 52751.0515 EELEC = -485904.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 195180.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318165.8874 EKtot = 78021.0838 EPtot = -396186.9712 BOND = 1454.0123 ANGLE = 3664.8454 DIHED = 5368.8655 1-4 NB = 1777.1073 1-4 EEL = 24376.4390 VDWAALS = 52523.4841 EELEC = -485351.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 195181.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318167.0933 EKtot = 78195.9006 EPtot = -396362.9939 BOND = 1361.4987 ANGLE = 3674.4678 DIHED = 5404.5872 1-4 NB = 1796.6303 1-4 EEL = 24340.4665 VDWAALS = 51800.0030 EELEC = -484740.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 195182.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318165.4001 EKtot = 78199.3508 EPtot = -396364.7510 BOND = 1383.1307 ANGLE = 3793.4860 DIHED = 5391.7203 1-4 NB = 1769.0477 1-4 EEL = 24320.9849 VDWAALS = 52876.3995 EELEC = -485899.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 195183.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318166.9655 EKtot = 78161.0095 EPtot = -396327.9750 BOND = 1368.6230 ANGLE = 3669.0358 DIHED = 5417.0973 1-4 NB = 1794.5345 1-4 EEL = 24405.4636 VDWAALS = 52457.6017 EELEC = -485440.3309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 195184.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.1196 EKtot = 78282.3585 EPtot = -396449.4781 BOND = 1299.0005 ANGLE = 3703.3780 DIHED = 5385.2142 1-4 NB = 1776.6224 1-4 EEL = 24345.6065 VDWAALS = 53051.7249 EELEC = -486011.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 195185.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318167.6364 EKtot = 78213.7213 EPtot = -396381.3577 BOND = 1389.3795 ANGLE = 3685.4481 DIHED = 5368.1328 1-4 NB = 1779.0193 1-4 EEL = 24365.1629 VDWAALS = 52599.9071 EELEC = -485568.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 195186.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318165.8930 EKtot = 78115.1002 EPtot = -396280.9931 BOND = 1336.8680 ANGLE = 3714.4824 DIHED = 5392.7871 1-4 NB = 1837.3506 1-4 EEL = 24384.8597 VDWAALS = 52389.2533 EELEC = -485336.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 195187.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318167.0812 EKtot = 78068.4421 EPtot = -396235.5233 BOND = 1371.5323 ANGLE = 3680.1481 DIHED = 5432.9491 1-4 NB = 1797.5512 1-4 EEL = 24416.2044 VDWAALS = 52371.3759 EELEC = -485305.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 195188.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318165.2836 EKtot = 77937.3184 EPtot = -396102.6021 BOND = 1324.8596 ANGLE = 3697.3529 DIHED = 5379.1049 1-4 NB = 1817.9079 1-4 EEL = 24396.4685 VDWAALS = 52744.7851 EELEC = -485463.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 195189.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318167.1519 EKtot = 77986.6106 EPtot = -396153.7625 BOND = 1422.1514 ANGLE = 3683.9032 DIHED = 5431.2995 1-4 NB = 1750.1555 1-4 EEL = 24291.0699 VDWAALS = 52341.6626 EELEC = -485074.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 195190.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318168.4375 EKtot = 78237.2946 EPtot = -396405.7321 BOND = 1344.3701 ANGLE = 3727.7453 DIHED = 5340.5688 1-4 NB = 1802.6982 1-4 EEL = 24376.5261 VDWAALS = 52634.7730 EELEC = -485632.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 195191.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.0187 EKtot = 78228.5344 EPtot = -396395.5531 BOND = 1353.2295 ANGLE = 3736.4300 DIHED = 5380.5796 1-4 NB = 1804.4456 1-4 EEL = 24359.4607 VDWAALS = 52734.5147 EELEC = -485764.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 195192.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318166.5185 EKtot = 78173.5625 EPtot = -396340.0810 BOND = 1330.7189 ANGLE = 3760.8837 DIHED = 5387.2663 1-4 NB = 1776.3655 1-4 EEL = 24397.4400 VDWAALS = 52359.0632 EELEC = -485351.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 195193.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.5501 EKtot = 78134.6207 EPtot = -396301.1708 BOND = 1343.5554 ANGLE = 3746.0864 DIHED = 5395.4475 1-4 NB = 1773.7185 1-4 EEL = 24358.2847 VDWAALS = 52689.3255 EELEC = -485607.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 195194.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318166.3686 EKtot = 78238.4009 EPtot = -396404.7695 BOND = 1406.3201 ANGLE = 3678.0987 DIHED = 5384.6793 1-4 NB = 1787.2576 1-4 EEL = 24436.5669 VDWAALS = 52802.7658 EELEC = -485900.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 195195.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.7595 EKtot = 77953.4571 EPtot = -396120.2166 BOND = 1391.0828 ANGLE = 3729.1722 DIHED = 5382.5651 1-4 NB = 1775.4292 1-4 EEL = 24344.2908 VDWAALS = 52412.1882 EELEC = -485154.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 195196.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318166.5504 EKtot = 78002.7524 EPtot = -396169.3028 BOND = 1408.8825 ANGLE = 3732.7265 DIHED = 5352.9899 1-4 NB = 1803.7653 1-4 EEL = 24420.5652 VDWAALS = 51797.2931 EELEC = -484685.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 195197.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318166.3486 EKtot = 78044.2601 EPtot = -396210.6086 BOND = 1415.4928 ANGLE = 3708.4534 DIHED = 5394.7992 1-4 NB = 1780.7710 1-4 EEL = 24359.6745 VDWAALS = 52043.2504 EELEC = -484913.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 195198.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318166.9780 EKtot = 77986.1591 EPtot = -396153.1371 BOND = 1389.1504 ANGLE = 3743.7274 DIHED = 5376.5787 1-4 NB = 1787.8987 1-4 EEL = 24345.5313 VDWAALS = 52452.3187 EELEC = -485248.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 195199.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318166.0837 EKtot = 78058.4097 EPtot = -396224.4933 BOND = 1402.0780 ANGLE = 3759.6078 DIHED = 5384.1456 1-4 NB = 1777.5495 1-4 EEL = 24268.1876 VDWAALS = 51779.2809 EELEC = -484595.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 195200.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318166.7561 EKtot = 78237.7045 EPtot = -396404.4606 BOND = 1394.4212 ANGLE = 3812.1543 DIHED = 5330.1710 1-4 NB = 1775.0328 1-4 EEL = 24295.2179 VDWAALS = 52607.1504 EELEC = -485618.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 195201.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318166.6135 EKtot = 78102.9748 EPtot = -396269.5882 BOND = 1397.5569 ANGLE = 3818.3813 DIHED = 5387.3871 1-4 NB = 1794.9994 1-4 EEL = 24304.9456 VDWAALS = 52670.7996 EELEC = -485643.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 195202.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318167.8102 EKtot = 78262.0233 EPtot = -396429.8336 BOND = 1377.3084 ANGLE = 3678.2219 DIHED = 5400.1732 1-4 NB = 1815.6875 1-4 EEL = 24314.5773 VDWAALS = 52125.7054 EELEC = -485141.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 195203.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318166.3644 EKtot = 77730.3462 EPtot = -395896.7106 BOND = 1407.6032 ANGLE = 3750.2175 DIHED = 5378.3710 1-4 NB = 1754.9360 1-4 EEL = 24359.2525 VDWAALS = 52209.3405 EELEC = -484756.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 195204.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318166.4207 EKtot = 77951.7413 EPtot = -396118.1620 BOND = 1402.8406 ANGLE = 3706.4388 DIHED = 5372.6372 1-4 NB = 1793.6429 1-4 EEL = 24342.5497 VDWAALS = 51905.4762 EELEC = -484641.7475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 195205.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318169.2222 EKtot = 78179.1273 EPtot = -396348.3495 BOND = 1407.0465 ANGLE = 3673.6274 DIHED = 5407.1788 1-4 NB = 1802.0256 1-4 EEL = 24367.7764 VDWAALS = 52725.2013 EELEC = -485731.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 195206.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.1600 EKtot = 78019.5098 EPtot = -396185.6698 BOND = 1447.8625 ANGLE = 3758.2876 DIHED = 5341.1735 1-4 NB = 1771.0089 1-4 EEL = 24316.7870 VDWAALS = 52620.8136 EELEC = -485441.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 195207.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.9587 EKtot = 78284.6578 EPtot = -396452.6165 BOND = 1380.5877 ANGLE = 3749.9859 DIHED = 5376.0711 1-4 NB = 1799.8057 1-4 EEL = 24333.3918 VDWAALS = 52371.5534 EELEC = -485464.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 195208.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318167.6123 EKtot = 77905.2528 EPtot = -396072.8651 BOND = 1379.4857 ANGLE = 3654.8436 DIHED = 5359.2854 1-4 NB = 1856.6341 1-4 EEL = 24366.1986 VDWAALS = 52284.5262 EELEC = -484973.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 195209.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318165.7462 EKtot = 77869.9295 EPtot = -396035.6757 BOND = 1447.4468 ANGLE = 3669.5101 DIHED = 5358.1967 1-4 NB = 1797.2127 1-4 EEL = 24363.1665 VDWAALS = 51650.9658 EELEC = -484322.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 195210.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318166.9774 EKtot = 78199.9195 EPtot = -396366.8968 BOND = 1359.6618 ANGLE = 3733.4133 DIHED = 5388.7127 1-4 NB = 1795.9949 1-4 EEL = 24395.9895 VDWAALS = 52243.9806 EELEC = -485284.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 195211.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318167.0413 EKtot = 78201.5891 EPtot = -396368.6304 BOND = 1388.0931 ANGLE = 3660.7387 DIHED = 5391.2690 1-4 NB = 1824.7414 1-4 EEL = 24367.0457 VDWAALS = 52352.2939 EELEC = -485352.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 195212.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318168.2723 EKtot = 78050.9540 EPtot = -396219.2263 BOND = 1414.0958 ANGLE = 3722.7074 DIHED = 5382.8649 1-4 NB = 1792.3479 1-4 EEL = 24401.8619 VDWAALS = 53076.1814 EELEC = -486009.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 195213.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318166.9425 EKtot = 77948.4246 EPtot = -396115.3671 BOND = 1411.4687 ANGLE = 3732.4366 DIHED = 5374.2799 1-4 NB = 1782.0641 1-4 EEL = 24377.5166 VDWAALS = 52501.9623 EELEC = -485295.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 195214.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318167.0784 EKtot = 78393.6678 EPtot = -396560.7462 BOND = 1333.6060 ANGLE = 3750.6654 DIHED = 5387.4239 1-4 NB = 1788.0224 1-4 EEL = 24370.0675 VDWAALS = 52356.7186 EELEC = -485547.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 195215.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318166.1758 EKtot = 77944.6923 EPtot = -396110.8681 BOND = 1393.5980 ANGLE = 3747.5287 DIHED = 5449.6371 1-4 NB = 1793.6428 1-4 EEL = 24348.2469 VDWAALS = 52467.0335 EELEC = -485310.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 195216.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.3230 EKtot = 78229.2193 EPtot = -396396.5423 BOND = 1394.6065 ANGLE = 3742.8116 DIHED = 5417.0525 1-4 NB = 1788.0930 1-4 EEL = 24325.2288 VDWAALS = 52856.3020 EELEC = -485920.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 195217.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318167.9348 EKtot = 78264.6626 EPtot = -396432.5974 BOND = 1381.6755 ANGLE = 3706.3352 DIHED = 5421.4830 1-4 NB = 1788.9360 1-4 EEL = 24328.0811 VDWAALS = 52331.7491 EELEC = -485390.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 195218.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318164.6643 EKtot = 77968.8841 EPtot = -396133.5484 BOND = 1440.1285 ANGLE = 3724.9008 DIHED = 5436.4510 1-4 NB = 1787.8905 1-4 EEL = 24328.5225 VDWAALS = 52640.7130 EELEC = -485492.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 195219.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318166.5215 EKtot = 77961.5710 EPtot = -396128.0925 BOND = 1401.0486 ANGLE = 3687.1288 DIHED = 5363.6563 1-4 NB = 1791.2990 1-4 EEL = 24429.2679 VDWAALS = 52815.1742 EELEC = -485615.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 195220.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318165.7097 EKtot = 78372.4337 EPtot = -396538.1434 BOND = 1387.4303 ANGLE = 3724.1101 DIHED = 5405.1943 1-4 NB = 1796.2366 1-4 EEL = 24406.4792 VDWAALS = 52446.6599 EELEC = -485704.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 195221.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318165.7838 EKtot = 78351.2508 EPtot = -396517.0347 BOND = 1349.2047 ANGLE = 3735.4869 DIHED = 5410.0822 1-4 NB = 1797.6157 1-4 EEL = 24347.2352 VDWAALS = 52614.2165 EELEC = -485770.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 195222.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318166.2357 EKtot = 78104.7846 EPtot = -396271.0204 BOND = 1377.2470 ANGLE = 3634.7312 DIHED = 5377.3081 1-4 NB = 1781.1036 1-4 EEL = 24351.4493 VDWAALS = 52564.7749 EELEC = -485357.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 195223.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318166.9112 EKtot = 78053.0173 EPtot = -396219.9285 BOND = 1423.6401 ANGLE = 3650.7716 DIHED = 5353.9672 1-4 NB = 1793.0062 1-4 EEL = 24366.1339 VDWAALS = 52734.4380 EELEC = -485541.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 195224.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318165.2621 EKtot = 77938.2200 EPtot = -396103.4821 BOND = 1405.8128 ANGLE = 3766.1057 DIHED = 5377.5032 1-4 NB = 1769.0015 1-4 EEL = 24377.9378 VDWAALS = 52645.4878 EELEC = -485445.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 195225.000 TEMP(K) = 299.52 PRESS = 0.0 Etot = -318166.4305 EKtot = 77573.5488 EPtot = -395739.9793 BOND = 1419.3700 ANGLE = 3712.2204 DIHED = 5386.2784 1-4 NB = 1813.6002 1-4 EEL = 24381.1258 VDWAALS = 52253.0147 EELEC = -484705.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 195226.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318165.5061 EKtot = 77923.7918 EPtot = -396089.2979 BOND = 1405.2300 ANGLE = 3683.9761 DIHED = 5354.1767 1-4 NB = 1816.3989 1-4 EEL = 24339.8860 VDWAALS = 51969.8662 EELEC = -484658.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 195227.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318166.3486 EKtot = 77888.6398 EPtot = -396054.9884 BOND = 1379.4231 ANGLE = 3639.9947 DIHED = 5356.1622 1-4 NB = 1805.0057 1-4 EEL = 24343.5365 VDWAALS = 52750.5235 EELEC = -485329.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 195228.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318165.1658 EKtot = 78146.1467 EPtot = -396311.3125 BOND = 1434.8487 ANGLE = 3755.0713 DIHED = 5362.9921 1-4 NB = 1730.7373 1-4 EEL = 24278.6661 VDWAALS = 52121.6723 EELEC = -484995.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 195229.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318167.0286 EKtot = 78276.2456 EPtot = -396443.2742 BOND = 1362.6670 ANGLE = 3696.7156 DIHED = 5416.2514 1-4 NB = 1785.4190 1-4 EEL = 24382.2795 VDWAALS = 52673.7783 EELEC = -485760.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 195230.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.7634 EKtot = 78107.6253 EPtot = -396273.3887 BOND = 1380.1747 ANGLE = 3734.4309 DIHED = 5408.8129 1-4 NB = 1791.8068 1-4 EEL = 24348.5944 VDWAALS = 52806.1662 EELEC = -485743.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3901E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 195231.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318167.6505 EKtot = 78245.8323 EPtot = -396413.4828 BOND = 1392.4481 ANGLE = 3669.3271 DIHED = 5365.8909 1-4 NB = 1787.1816 1-4 EEL = 24367.8125 VDWAALS = 52346.3526 EELEC = -485342.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 195232.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318167.3194 EKtot = 78263.8808 EPtot = -396431.2002 BOND = 1382.2838 ANGLE = 3703.8979 DIHED = 5360.5759 1-4 NB = 1784.5442 1-4 EEL = 24258.5059 VDWAALS = 51856.7992 EELEC = -484777.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 195233.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318166.2489 EKtot = 78178.1432 EPtot = -396344.3921 BOND = 1422.7166 ANGLE = 3723.0698 DIHED = 5380.2445 1-4 NB = 1791.7632 1-4 EEL = 24349.5765 VDWAALS = 52442.7062 EELEC = -485454.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 195234.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.6712 EKtot = 78230.0071 EPtot = -396397.6783 BOND = 1370.7689 ANGLE = 3706.8152 DIHED = 5365.6691 1-4 NB = 1797.6808 1-4 EEL = 24387.6763 VDWAALS = 52403.3365 EELEC = -485429.6251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 195235.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318167.7019 EKtot = 78140.2748 EPtot = -396307.9766 BOND = 1353.5241 ANGLE = 3732.4041 DIHED = 5344.9887 1-4 NB = 1792.1184 1-4 EEL = 24458.1575 VDWAALS = 52655.3874 EELEC = -485644.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 195236.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318167.9512 EKtot = 78241.2816 EPtot = -396409.2328 BOND = 1397.7721 ANGLE = 3708.5981 DIHED = 5388.6733 1-4 NB = 1763.3472 1-4 EEL = 24295.0253 VDWAALS = 52612.2526 EELEC = -485574.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 195237.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.8434 EKtot = 77964.3367 EPtot = -396130.1800 BOND = 1410.7855 ANGLE = 3714.9570 DIHED = 5372.9500 1-4 NB = 1792.6383 1-4 EEL = 24334.6700 VDWAALS = 52345.1678 EELEC = -485101.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 195238.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318165.7369 EKtot = 77934.1231 EPtot = -396099.8600 BOND = 1406.0459 ANGLE = 3691.2219 DIHED = 5369.4447 1-4 NB = 1777.9231 1-4 EEL = 24275.6849 VDWAALS = 53153.8366 EELEC = -485774.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 195239.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318165.5141 EKtot = 78030.4059 EPtot = -396195.9200 BOND = 1422.1729 ANGLE = 3760.2712 DIHED = 5398.6507 1-4 NB = 1757.9025 1-4 EEL = 24248.8234 VDWAALS = 52596.4581 EELEC = -485380.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 195240.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318166.5253 EKtot = 78142.2526 EPtot = -396308.7779 BOND = 1404.8227 ANGLE = 3720.6740 DIHED = 5376.3917 1-4 NB = 1800.7798 1-4 EEL = 24368.0034 VDWAALS = 52285.9742 EELEC = -485265.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 195241.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318167.6449 EKtot = 78114.4383 EPtot = -396282.0832 BOND = 1390.1057 ANGLE = 3697.1630 DIHED = 5390.8963 1-4 NB = 1788.3085 1-4 EEL = 24360.3995 VDWAALS = 52377.2844 EELEC = -485286.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 195242.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.0551 EKtot = 78098.6024 EPtot = -396265.6575 BOND = 1371.8755 ANGLE = 3750.9597 DIHED = 5378.1797 1-4 NB = 1805.0604 1-4 EEL = 24336.2531 VDWAALS = 53017.8614 EELEC = -485925.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 195243.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318166.3246 EKtot = 78128.9771 EPtot = -396295.3017 BOND = 1411.6588 ANGLE = 3727.1641 DIHED = 5386.3601 1-4 NB = 1806.5557 1-4 EEL = 24245.9498 VDWAALS = 52222.2605 EELEC = -485095.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 195244.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.2191 EKtot = 78106.8135 EPtot = -396272.0326 BOND = 1373.6780 ANGLE = 3779.3806 DIHED = 5348.3141 1-4 NB = 1766.7701 1-4 EEL = 24257.7588 VDWAALS = 52654.4740 EELEC = -485452.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 195245.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318166.5415 EKtot = 78266.6880 EPtot = -396433.2296 BOND = 1427.0886 ANGLE = 3745.0172 DIHED = 5361.5558 1-4 NB = 1733.6124 1-4 EEL = 24286.8406 VDWAALS = 52260.0738 EELEC = -485247.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 195246.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318168.5158 EKtot = 78225.8392 EPtot = -396394.3550 BOND = 1373.2982 ANGLE = 3600.5333 DIHED = 5388.3678 1-4 NB = 1793.2546 1-4 EEL = 24331.5203 VDWAALS = 52709.7325 EELEC = -485591.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 195247.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318165.8303 EKtot = 78236.3614 EPtot = -396402.1917 BOND = 1382.0603 ANGLE = 3681.7312 DIHED = 5386.4773 1-4 NB = 1788.5262 1-4 EEL = 24370.6094 VDWAALS = 53064.1005 EELEC = -486075.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 195248.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318166.8316 EKtot = 78254.5489 EPtot = -396421.3805 BOND = 1439.7892 ANGLE = 3749.4852 DIHED = 5378.4081 1-4 NB = 1795.9278 1-4 EEL = 24303.3345 VDWAALS = 52450.1024 EELEC = -485538.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 195249.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318167.7481 EKtot = 78387.2807 EPtot = -396555.0288 BOND = 1374.3751 ANGLE = 3728.0187 DIHED = 5417.8290 1-4 NB = 1782.9614 1-4 EEL = 24292.6524 VDWAALS = 52918.7876 EELEC = -486069.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 195250.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318167.3370 EKtot = 78314.0203 EPtot = -396481.3573 BOND = 1356.1897 ANGLE = 3612.8928 DIHED = 5380.3460 1-4 NB = 1794.7855 1-4 EEL = 24287.3896 VDWAALS = 52141.2267 EELEC = -485054.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 195251.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318166.3822 EKtot = 78500.1472 EPtot = -396666.5294 BOND = 1419.6699 ANGLE = 3693.9008 DIHED = 5349.3481 1-4 NB = 1799.6536 1-4 EEL = 24277.9900 VDWAALS = 52374.9062 EELEC = -485581.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 195252.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318167.4580 EKtot = 78143.5395 EPtot = -396310.9975 BOND = 1320.4618 ANGLE = 3661.1829 DIHED = 5369.6693 1-4 NB = 1829.5121 1-4 EEL = 24353.5961 VDWAALS = 52159.6080 EELEC = -485005.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 195253.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318164.9721 EKtot = 77740.6412 EPtot = -395905.6133 BOND = 1373.1473 ANGLE = 3794.3293 DIHED = 5355.3592 1-4 NB = 1783.1086 1-4 EEL = 24300.0281 VDWAALS = 52273.6205 EELEC = -484785.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 195254.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318164.5137 EKtot = 77980.1280 EPtot = -396144.6417 BOND = 1380.2731 ANGLE = 3731.4471 DIHED = 5335.6929 1-4 NB = 1782.4896 1-4 EEL = 24337.3377 VDWAALS = 51724.8640 EELEC = -484436.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 195255.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318165.4768 EKtot = 77939.6750 EPtot = -396105.1518 BOND = 1405.8066 ANGLE = 3676.8748 DIHED = 5357.9614 1-4 NB = 1796.9577 1-4 EEL = 24381.8018 VDWAALS = 51959.0910 EELEC = -484683.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 195256.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318166.5014 EKtot = 78171.5912 EPtot = -396338.0925 BOND = 1373.6581 ANGLE = 3647.5497 DIHED = 5422.1883 1-4 NB = 1784.4001 1-4 EEL = 24373.0592 VDWAALS = 52519.7603 EELEC = -485458.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 195257.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318166.6933 EKtot = 78382.4602 EPtot = -396549.1535 BOND = 1391.4691 ANGLE = 3683.6480 DIHED = 5372.9010 1-4 NB = 1759.0021 1-4 EEL = 24324.4254 VDWAALS = 52588.5542 EELEC = -485669.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 195258.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318166.6049 EKtot = 77995.4559 EPtot = -396162.0608 BOND = 1348.8857 ANGLE = 3672.2126 DIHED = 5390.4744 1-4 NB = 1809.8238 1-4 EEL = 24310.0281 VDWAALS = 52274.4173 EELEC = -484967.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 195259.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318165.2157 EKtot = 78245.9055 EPtot = -396411.1212 BOND = 1359.5460 ANGLE = 3703.3643 DIHED = 5365.0399 1-4 NB = 1799.0714 1-4 EEL = 24326.7296 VDWAALS = 52595.5586 EELEC = -485560.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 195260.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.4708 EKtot = 78182.7496 EPtot = -396349.2205 BOND = 1370.6009 ANGLE = 3680.3533 DIHED = 5410.0958 1-4 NB = 1785.7449 1-4 EEL = 24320.2847 VDWAALS = 52156.3343 EELEC = -485072.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 195261.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318165.5463 EKtot = 78037.3674 EPtot = -396202.9137 BOND = 1416.6052 ANGLE = 3779.3249 DIHED = 5401.7978 1-4 NB = 1784.1129 1-4 EEL = 24297.4150 VDWAALS = 52095.5294 EELEC = -484977.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6952E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 195262.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318165.9670 EKtot = 78143.3113 EPtot = -396309.2783 BOND = 1370.2144 ANGLE = 3756.7857 DIHED = 5376.8181 1-4 NB = 1802.6079 1-4 EEL = 24285.9307 VDWAALS = 52338.7541 EELEC = -485240.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 195263.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318165.5589 EKtot = 77845.7888 EPtot = -396011.3477 BOND = 1434.0847 ANGLE = 3652.7588 DIHED = 5384.4890 1-4 NB = 1800.6870 1-4 EEL = 24349.5532 VDWAALS = 52318.1012 EELEC = -484951.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 195264.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318164.0527 EKtot = 78047.5696 EPtot = -396211.6223 BOND = 1407.4584 ANGLE = 3731.0536 DIHED = 5384.6505 1-4 NB = 1768.4301 1-4 EEL = 24214.8078 VDWAALS = 52351.7231 EELEC = -485069.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 195265.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318165.9043 EKtot = 77982.9555 EPtot = -396148.8598 BOND = 1375.0280 ANGLE = 3712.8998 DIHED = 5385.0497 1-4 NB = 1796.9484 1-4 EEL = 24320.3500 VDWAALS = 52514.4554 EELEC = -485253.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 195266.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318167.8898 EKtot = 78080.4432 EPtot = -396248.3330 BOND = 1419.8677 ANGLE = 3746.5408 DIHED = 5387.6220 1-4 NB = 1757.2617 1-4 EEL = 24350.4289 VDWAALS = 52957.4883 EELEC = -485867.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 195267.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318167.4882 EKtot = 78122.8598 EPtot = -396290.3480 BOND = 1376.9500 ANGLE = 3718.3249 DIHED = 5394.3046 1-4 NB = 1791.0265 1-4 EEL = 24420.7658 VDWAALS = 52064.7732 EELEC = -485056.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 195268.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318166.0295 EKtot = 78002.0592 EPtot = -396168.0887 BOND = 1398.3054 ANGLE = 3725.0123 DIHED = 5456.1568 1-4 NB = 1775.9367 1-4 EEL = 24345.1504 VDWAALS = 52407.4651 EELEC = -485276.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 195269.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318165.8764 EKtot = 78090.4933 EPtot = -396256.3698 BOND = 1373.0920 ANGLE = 3635.4138 DIHED = 5387.3602 1-4 NB = 1797.1689 1-4 EEL = 24396.0535 VDWAALS = 52063.6789 EELEC = -484909.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 195270.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.3456 EKtot = 78131.2876 EPtot = -396298.6332 BOND = 1387.2974 ANGLE = 3756.4153 DIHED = 5351.7104 1-4 NB = 1778.6799 1-4 EEL = 24292.8731 VDWAALS = 52633.8670 EELEC = -485499.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 195271.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318166.5638 EKtot = 78028.9201 EPtot = -396195.4839 BOND = 1375.0847 ANGLE = 3662.0345 DIHED = 5401.8533 1-4 NB = 1833.2683 1-4 EEL = 24370.0701 VDWAALS = 52435.2755 EELEC = -485273.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 195272.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318166.7516 EKtot = 77818.9014 EPtot = -395985.6530 BOND = 1403.9781 ANGLE = 3673.1053 DIHED = 5375.6981 1-4 NB = 1784.1142 1-4 EEL = 24314.9194 VDWAALS = 52589.4491 EELEC = -485126.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 195273.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318164.7407 EKtot = 78205.3969 EPtot = -396370.1376 BOND = 1412.7841 ANGLE = 3650.5207 DIHED = 5361.7503 1-4 NB = 1806.1890 1-4 EEL = 24344.0073 VDWAALS = 52315.7563 EELEC = -485261.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 195274.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318167.2197 EKtot = 78027.8914 EPtot = -396195.1111 BOND = 1376.0870 ANGLE = 3674.7054 DIHED = 5375.3749 1-4 NB = 1803.7894 1-4 EEL = 24363.2990 VDWAALS = 52568.1175 EELEC = -485356.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 195275.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318166.7412 EKtot = 78307.8618 EPtot = -396474.6030 BOND = 1381.9284 ANGLE = 3687.0166 DIHED = 5343.2953 1-4 NB = 1776.3935 1-4 EEL = 24324.8488 VDWAALS = 52636.2591 EELEC = -485624.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 195276.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318167.7437 EKtot = 78301.0394 EPtot = -396468.7831 BOND = 1361.9810 ANGLE = 3672.4075 DIHED = 5400.9588 1-4 NB = 1799.4889 1-4 EEL = 24338.1245 VDWAALS = 52133.2073 EELEC = -485174.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 195277.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318164.0359 EKtot = 77970.0501 EPtot = -396134.0859 BOND = 1397.7938 ANGLE = 3678.4802 DIHED = 5399.8344 1-4 NB = 1814.9544 1-4 EEL = 24369.9723 VDWAALS = 52600.3347 EELEC = -485395.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 195278.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318165.6134 EKtot = 77765.7973 EPtot = -395931.4107 BOND = 1380.8757 ANGLE = 3727.8394 DIHED = 5410.0507 1-4 NB = 1779.9584 1-4 EEL = 24342.9346 VDWAALS = 52914.1029 EELEC = -485487.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 195279.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318167.3223 EKtot = 78060.6034 EPtot = -396227.9258 BOND = 1371.1133 ANGLE = 3716.6173 DIHED = 5366.9916 1-4 NB = 1798.3910 1-4 EEL = 24314.5895 VDWAALS = 52408.5241 EELEC = -485204.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 195280.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318166.2694 EKtot = 77998.9869 EPtot = -396165.2563 BOND = 1389.7849 ANGLE = 3618.2607 DIHED = 5423.0381 1-4 NB = 1788.6053 1-4 EEL = 24280.9870 VDWAALS = 52327.3078 EELEC = -484993.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 195281.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318166.5652 EKtot = 78125.2891 EPtot = -396291.8543 BOND = 1406.0836 ANGLE = 3685.2559 DIHED = 5352.7163 1-4 NB = 1789.3399 1-4 EEL = 24374.8413 VDWAALS = 52015.2753 EELEC = -484915.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 195282.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318166.7049 EKtot = 78433.0259 EPtot = -396599.7308 BOND = 1411.2632 ANGLE = 3649.8744 DIHED = 5385.3478 1-4 NB = 1791.5273 1-4 EEL = 24361.7505 VDWAALS = 52321.6207 EELEC = -485521.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 195283.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.4792 EKtot = 78130.7286 EPtot = -396298.2078 BOND = 1432.9837 ANGLE = 3625.5020 DIHED = 5366.2518 1-4 NB = 1795.1427 1-4 EEL = 24371.9623 VDWAALS = 52371.9238 EELEC = -485261.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 195284.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318166.6439 EKtot = 77988.8696 EPtot = -396155.5135 BOND = 1429.4442 ANGLE = 3698.3037 DIHED = 5365.8791 1-4 NB = 1769.5255 1-4 EEL = 24296.5547 VDWAALS = 52179.1789 EELEC = -484894.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 195285.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318165.5981 EKtot = 78167.1235 EPtot = -396332.7216 BOND = 1413.8506 ANGLE = 3656.8428 DIHED = 5368.3701 1-4 NB = 1753.3439 1-4 EEL = 24382.2786 VDWAALS = 52911.7079 EELEC = -485819.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 195286.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.9825 EKtot = 78116.6981 EPtot = -396282.6806 BOND = 1390.4938 ANGLE = 3770.2702 DIHED = 5373.9631 1-4 NB = 1797.8604 1-4 EEL = 24339.5436 VDWAALS = 52261.9913 EELEC = -485216.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 195287.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318166.2787 EKtot = 78275.5650 EPtot = -396441.8437 BOND = 1397.5537 ANGLE = 3707.7049 DIHED = 5412.2053 1-4 NB = 1804.5330 1-4 EEL = 24373.0933 VDWAALS = 52202.9097 EELEC = -485339.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 195288.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318164.7743 EKtot = 78195.6116 EPtot = -396360.3859 BOND = 1442.5218 ANGLE = 3734.8842 DIHED = 5386.4061 1-4 NB = 1767.9097 1-4 EEL = 24374.9279 VDWAALS = 52432.8721 EELEC = -485499.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 195289.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318165.4120 EKtot = 77996.3361 EPtot = -396161.7481 BOND = 1400.5585 ANGLE = 3720.5195 DIHED = 5388.8800 1-4 NB = 1839.4547 1-4 EEL = 24351.0188 VDWAALS = 52191.3815 EELEC = -485053.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 195290.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318165.8194 EKtot = 78088.3997 EPtot = -396254.2191 BOND = 1378.0030 ANGLE = 3699.4248 DIHED = 5360.7076 1-4 NB = 1793.5754 1-4 EEL = 24385.6309 VDWAALS = 52807.2218 EELEC = -485678.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 195291.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318165.6723 EKtot = 78334.8003 EPtot = -396500.4726 BOND = 1391.0340 ANGLE = 3779.0539 DIHED = 5404.0315 1-4 NB = 1766.0918 1-4 EEL = 24300.7507 VDWAALS = 52182.8558 EELEC = -485324.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 195292.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318165.2083 EKtot = 78347.1647 EPtot = -396512.3730 BOND = 1353.0963 ANGLE = 3735.9049 DIHED = 5370.8221 1-4 NB = 1777.2809 1-4 EEL = 24350.9203 VDWAALS = 52434.2239 EELEC = -485534.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 195293.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318166.7671 EKtot = 78255.6725 EPtot = -396422.4396 BOND = 1394.3450 ANGLE = 3649.7856 DIHED = 5389.0613 1-4 NB = 1802.7374 1-4 EEL = 24363.2626 VDWAALS = 52458.6467 EELEC = -485480.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 195294.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318166.1054 EKtot = 77874.1195 EPtot = -396040.2248 BOND = 1403.1550 ANGLE = 3738.2007 DIHED = 5385.7352 1-4 NB = 1763.2736 1-4 EEL = 24303.0943 VDWAALS = 52024.2707 EELEC = -484657.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 195295.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318165.9686 EKtot = 78045.5927 EPtot = -396211.5613 BOND = 1364.1990 ANGLE = 3767.2798 DIHED = 5405.2736 1-4 NB = 1784.1771 1-4 EEL = 24352.6858 VDWAALS = 52908.8196 EELEC = -485793.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 195296.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318164.9981 EKtot = 78257.2617 EPtot = -396422.2598 BOND = 1427.8690 ANGLE = 3744.0365 DIHED = 5417.3722 1-4 NB = 1812.9103 1-4 EEL = 24426.2724 VDWAALS = 52339.3928 EELEC = -485590.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 195297.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318167.2314 EKtot = 77920.6017 EPtot = -396087.8331 BOND = 1371.4191 ANGLE = 3770.6602 DIHED = 5400.9974 1-4 NB = 1798.0706 1-4 EEL = 24387.6568 VDWAALS = 52528.2524 EELEC = -485344.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 195298.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318166.4701 EKtot = 78261.2433 EPtot = -396427.7134 BOND = 1431.4619 ANGLE = 3805.1192 DIHED = 5392.5679 1-4 NB = 1760.7115 1-4 EEL = 24310.2929 VDWAALS = 51940.1794 EELEC = -485068.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 195299.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318166.3329 EKtot = 77998.8751 EPtot = -396165.2080 BOND = 1435.5649 ANGLE = 3784.5207 DIHED = 5357.8937 1-4 NB = 1770.8919 1-4 EEL = 24365.0901 VDWAALS = 52500.4477 EELEC = -485379.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 195300.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318167.2334 EKtot = 78201.5306 EPtot = -396368.7640 BOND = 1417.1814 ANGLE = 3714.5497 DIHED = 5352.7334 1-4 NB = 1782.6713 1-4 EEL = 24305.8518 VDWAALS = 52452.2174 EELEC = -485393.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 195301.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318167.3286 EKtot = 78276.6542 EPtot = -396443.9828 BOND = 1394.5288 ANGLE = 3738.3808 DIHED = 5379.9184 1-4 NB = 1796.2314 1-4 EEL = 24348.1563 VDWAALS = 52500.4134 EELEC = -485601.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 195302.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318168.6885 EKtot = 78299.4904 EPtot = -396468.1789 BOND = 1417.4727 ANGLE = 3675.6368 DIHED = 5380.7446 1-4 NB = 1766.6954 1-4 EEL = 24361.1441 VDWAALS = 52099.4253 EELEC = -485169.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 195303.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318165.9483 EKtot = 77999.0901 EPtot = -396165.0384 BOND = 1357.6954 ANGLE = 3737.4878 DIHED = 5399.2075 1-4 NB = 1778.8777 1-4 EEL = 24286.0316 VDWAALS = 52194.2438 EELEC = -484918.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 195304.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318166.4849 EKtot = 78168.1623 EPtot = -396334.6471 BOND = 1366.1609 ANGLE = 3799.6771 DIHED = 5399.2368 1-4 NB = 1777.1568 1-4 EEL = 24366.3733 VDWAALS = 52099.1610 EELEC = -485142.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 195305.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318166.4420 EKtot = 78046.5459 EPtot = -396212.9878 BOND = 1353.9847 ANGLE = 3695.4960 DIHED = 5416.8913 1-4 NB = 1775.0217 1-4 EEL = 24345.1403 VDWAALS = 52266.2017 EELEC = -485065.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 195306.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318166.1063 EKtot = 77893.5818 EPtot = -396059.6881 BOND = 1386.4405 ANGLE = 3655.9246 DIHED = 5378.2943 1-4 NB = 1818.5850 1-4 EEL = 24384.2165 VDWAALS = 52428.3270 EELEC = -485111.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 195307.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318165.7008 EKtot = 77941.0925 EPtot = -396106.7934 BOND = 1409.4295 ANGLE = 3756.6028 DIHED = 5412.6985 1-4 NB = 1803.8936 1-4 EEL = 24331.0081 VDWAALS = 51668.0902 EELEC = -484488.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 195308.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318166.4507 EKtot = 78021.2329 EPtot = -396187.6836 BOND = 1396.4728 ANGLE = 3770.5613 DIHED = 5375.4658 1-4 NB = 1787.9538 1-4 EEL = 24273.3349 VDWAALS = 52880.9705 EELEC = -485672.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 195309.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.0393 EKtot = 78150.8215 EPtot = -396316.8608 BOND = 1468.4490 ANGLE = 3651.7041 DIHED = 5380.6941 1-4 NB = 1775.8470 1-4 EEL = 24355.1125 VDWAALS = 52194.2292 EELEC = -485142.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 195310.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318163.9183 EKtot = 77738.0850 EPtot = -395902.0033 BOND = 1353.2729 ANGLE = 3836.1384 DIHED = 5332.3390 1-4 NB = 1811.2302 1-4 EEL = 24295.2314 VDWAALS = 52296.6254 EELEC = -484826.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 195311.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318166.8425 EKtot = 78281.1354 EPtot = -396447.9779 BOND = 1421.9290 ANGLE = 3653.8194 DIHED = 5423.2563 1-4 NB = 1788.2546 1-4 EEL = 24365.0272 VDWAALS = 52247.0663 EELEC = -485347.3309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 195312.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318164.7595 EKtot = 78066.9271 EPtot = -396231.6867 BOND = 1378.8350 ANGLE = 3741.5792 DIHED = 5377.2670 1-4 NB = 1783.3519 1-4 EEL = 24324.3718 VDWAALS = 52903.0448 EELEC = -485740.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 195313.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.2336 EKtot = 77990.5309 EPtot = -396156.7645 BOND = 1401.5702 ANGLE = 3681.6184 DIHED = 5407.3085 1-4 NB = 1801.1507 1-4 EEL = 24378.4730 VDWAALS = 52772.1675 EELEC = -485599.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 195314.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.7763 EKtot = 78038.6684 EPtot = -396205.4446 BOND = 1346.1530 ANGLE = 3716.9727 DIHED = 5426.6114 1-4 NB = 1777.9490 1-4 EEL = 24363.1518 VDWAALS = 52481.9137 EELEC = -485318.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 195315.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318165.6106 EKtot = 77955.6272 EPtot = -396121.2378 BOND = 1374.0143 ANGLE = 3688.7603 DIHED = 5376.0107 1-4 NB = 1793.1004 1-4 EEL = 24396.1381 VDWAALS = 52130.5291 EELEC = -484879.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 195316.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318165.0450 EKtot = 78034.3670 EPtot = -396199.4120 BOND = 1403.1342 ANGLE = 3684.5866 DIHED = 5369.2103 1-4 NB = 1780.2358 1-4 EEL = 24360.5757 VDWAALS = 52505.0794 EELEC = -485302.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 195317.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318164.8145 EKtot = 77874.7737 EPtot = -396039.5882 BOND = 1439.1700 ANGLE = 3650.4577 DIHED = 5347.6974 1-4 NB = 1783.2018 1-4 EEL = 24339.6933 VDWAALS = 52051.8427 EELEC = -484651.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 195318.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318164.7878 EKtot = 77927.9338 EPtot = -396092.7216 BOND = 1400.5457 ANGLE = 3719.0754 DIHED = 5403.2237 1-4 NB = 1756.8765 1-4 EEL = 24357.5714 VDWAALS = 52718.6245 EELEC = -485448.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 195319.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318164.8795 EKtot = 78141.1939 EPtot = -396306.0734 BOND = 1402.6293 ANGLE = 3610.2027 DIHED = 5436.7114 1-4 NB = 1795.0374 1-4 EEL = 24346.9778 VDWAALS = 52400.4451 EELEC = -485298.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 195320.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318165.4683 EKtot = 77899.6227 EPtot = -396065.0910 BOND = 1373.3962 ANGLE = 3652.4843 DIHED = 5364.5837 1-4 NB = 1813.2815 1-4 EEL = 24378.1596 VDWAALS = 52650.9074 EELEC = -485297.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 195321.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318166.1494 EKtot = 78020.7604 EPtot = -396186.9098 BOND = 1371.5420 ANGLE = 3746.7339 DIHED = 5423.4044 1-4 NB = 1780.0306 1-4 EEL = 24317.2625 VDWAALS = 52708.1485 EELEC = -485534.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 195322.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318164.9178 EKtot = 78353.3931 EPtot = -396518.3109 BOND = 1402.4402 ANGLE = 3706.8790 DIHED = 5373.5755 1-4 NB = 1806.5092 1-4 EEL = 24408.1437 VDWAALS = 52707.3368 EELEC = -485923.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 195323.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318165.7843 EKtot = 78043.1624 EPtot = -396208.9467 BOND = 1382.1848 ANGLE = 3689.8379 DIHED = 5379.7242 1-4 NB = 1785.2960 1-4 EEL = 24307.2097 VDWAALS = 52410.9490 EELEC = -485164.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 195324.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318165.9920 EKtot = 77988.1709 EPtot = -396154.1629 BOND = 1390.8846 ANGLE = 3736.2146 DIHED = 5374.9233 1-4 NB = 1812.5108 1-4 EEL = 24337.0764 VDWAALS = 51875.8019 EELEC = -484681.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 195325.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318167.0927 EKtot = 77836.5802 EPtot = -396003.6729 BOND = 1334.2892 ANGLE = 3784.2513 DIHED = 5431.0191 1-4 NB = 1770.2846 1-4 EEL = 24419.9567 VDWAALS = 51939.2615 EELEC = -484682.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 195326.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318166.1063 EKtot = 78072.1493 EPtot = -396238.2556 BOND = 1345.2924 ANGLE = 3770.2014 DIHED = 5393.2321 1-4 NB = 1811.1097 1-4 EEL = 24406.9671 VDWAALS = 52688.6680 EELEC = -485653.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6253E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 195327.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318164.2817 EKtot = 77999.0181 EPtot = -396163.2998 BOND = 1424.2833 ANGLE = 3699.2232 DIHED = 5388.6460 1-4 NB = 1800.1267 1-4 EEL = 24394.2839 VDWAALS = 52526.5217 EELEC = -485396.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 195328.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318166.4324 EKtot = 78271.1451 EPtot = -396437.5776 BOND = 1365.5457 ANGLE = 3622.5448 DIHED = 5394.8786 1-4 NB = 1828.6498 1-4 EEL = 24436.6956 VDWAALS = 52866.9662 EELEC = -485952.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 195329.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318167.2945 EKtot = 78084.6677 EPtot = -396251.9622 BOND = 1363.5209 ANGLE = 3679.6266 DIHED = 5373.2254 1-4 NB = 1792.3471 1-4 EEL = 24398.1312 VDWAALS = 52798.1073 EELEC = -485656.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 195330.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318167.3561 EKtot = 78230.8887 EPtot = -396398.2448 BOND = 1401.0001 ANGLE = 3635.4947 DIHED = 5369.6436 1-4 NB = 1780.0953 1-4 EEL = 24381.2435 VDWAALS = 52741.3013 EELEC = -485707.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 195331.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318165.1144 EKtot = 77723.1263 EPtot = -395888.2408 BOND = 1419.6508 ANGLE = 3686.7656 DIHED = 5380.4115 1-4 NB = 1768.3339 1-4 EEL = 24336.7536 VDWAALS = 52718.4372 EELEC = -485198.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 195332.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318165.8738 EKtot = 78371.3902 EPtot = -396537.2640 BOND = 1354.1239 ANGLE = 3714.6093 DIHED = 5363.9322 1-4 NB = 1812.9047 1-4 EEL = 24405.7013 VDWAALS = 52954.3290 EELEC = -486142.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 195333.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318166.2598 EKtot = 77927.7586 EPtot = -396094.0184 BOND = 1396.0660 ANGLE = 3699.6862 DIHED = 5351.7008 1-4 NB = 1774.0477 1-4 EEL = 24363.1321 VDWAALS = 51722.3925 EELEC = -484401.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 195334.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318164.8537 EKtot = 77908.8153 EPtot = -396073.6690 BOND = 1337.4852 ANGLE = 3754.8481 DIHED = 5401.2018 1-4 NB = 1792.0668 1-4 EEL = 24377.4564 VDWAALS = 52364.3868 EELEC = -485101.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 195335.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318166.8524 EKtot = 78105.7135 EPtot = -396272.5659 BOND = 1376.1951 ANGLE = 3633.9482 DIHED = 5394.4717 1-4 NB = 1793.8328 1-4 EEL = 24446.6036 VDWAALS = 52215.7008 EELEC = -485133.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 195336.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.2377 EKtot = 78117.8206 EPtot = -396283.0583 BOND = 1375.4346 ANGLE = 3691.4965 DIHED = 5386.0544 1-4 NB = 1797.1789 1-4 EEL = 24304.3808 VDWAALS = 52499.8083 EELEC = -485337.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 195337.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318164.5481 EKtot = 78105.3417 EPtot = -396269.8898 BOND = 1377.1351 ANGLE = 3705.1878 DIHED = 5407.1293 1-4 NB = 1818.6103 1-4 EEL = 24363.0740 VDWAALS = 52759.9424 EELEC = -485700.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 195338.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318166.8728 EKtot = 78175.8599 EPtot = -396342.7327 BOND = 1345.6888 ANGLE = 3684.2801 DIHED = 5414.7842 1-4 NB = 1787.1896 1-4 EEL = 24361.0600 VDWAALS = 52778.4089 EELEC = -485714.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 195339.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.2906 EKtot = 78106.9141 EPtot = -396272.2047 BOND = 1382.0730 ANGLE = 3762.0501 DIHED = 5414.2629 1-4 NB = 1776.7579 1-4 EEL = 24321.7676 VDWAALS = 52527.9738 EELEC = -485457.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 195340.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318167.8920 EKtot = 78162.8208 EPtot = -396330.7128 BOND = 1429.6112 ANGLE = 3615.2212 DIHED = 5399.4952 1-4 NB = 1786.1864 1-4 EEL = 24386.8589 VDWAALS = 53032.7448 EELEC = -485980.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 195341.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318165.3892 EKtot = 78154.5375 EPtot = -396319.9267 BOND = 1380.8536 ANGLE = 3732.6120 DIHED = 5355.6032 1-4 NB = 1796.9452 1-4 EEL = 24312.1376 VDWAALS = 52365.5860 EELEC = -485263.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 195342.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318166.1456 EKtot = 77867.7338 EPtot = -396033.8794 BOND = 1375.7026 ANGLE = 3656.2370 DIHED = 5406.1352 1-4 NB = 1803.0626 1-4 EEL = 24384.5604 VDWAALS = 52115.0215 EELEC = -484774.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 195343.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318166.8775 EKtot = 78010.6670 EPtot = -396177.5445 BOND = 1356.6024 ANGLE = 3746.6161 DIHED = 5436.0131 1-4 NB = 1795.7125 1-4 EEL = 24331.2113 VDWAALS = 52951.4922 EELEC = -485795.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 195344.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318166.1561 EKtot = 78350.6346 EPtot = -396516.7907 BOND = 1418.2437 ANGLE = 3746.0348 DIHED = 5378.8609 1-4 NB = 1798.8535 1-4 EEL = 24364.0467 VDWAALS = 52366.5954 EELEC = -485589.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 195345.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318165.8613 EKtot = 78097.2762 EPtot = -396263.1375 BOND = 1387.5905 ANGLE = 3772.8358 DIHED = 5375.8263 1-4 NB = 1783.5105 1-4 EEL = 24386.0420 VDWAALS = 52567.7816 EELEC = -485536.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 195346.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318166.1757 EKtot = 78509.2550 EPtot = -396675.4308 BOND = 1375.7191 ANGLE = 3683.8435 DIHED = 5410.8713 1-4 NB = 1796.3915 1-4 EEL = 24381.4027 VDWAALS = 52792.8728 EELEC = -486116.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 195347.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318167.0499 EKtot = 78165.8013 EPtot = -396332.8512 BOND = 1323.4853 ANGLE = 3691.0673 DIHED = 5387.5026 1-4 NB = 1824.9460 1-4 EEL = 24374.4413 VDWAALS = 52163.6732 EELEC = -485097.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 195348.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318165.7141 EKtot = 77984.9192 EPtot = -396150.6333 BOND = 1425.1872 ANGLE = 3717.8348 DIHED = 5405.5248 1-4 NB = 1763.0509 1-4 EEL = 24307.6010 VDWAALS = 53111.2943 EELEC = -485881.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 195349.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318165.7984 EKtot = 77958.8540 EPtot = -396124.6524 BOND = 1363.3550 ANGLE = 3587.9204 DIHED = 5450.1186 1-4 NB = 1804.6997 1-4 EEL = 24436.7699 VDWAALS = 52733.6677 EELEC = -485501.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 195350.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318165.9059 EKtot = 78151.1235 EPtot = -396317.0295 BOND = 1371.0737 ANGLE = 3545.4791 DIHED = 5408.0115 1-4 NB = 1779.4529 1-4 EEL = 24416.4222 VDWAALS = 52538.0783 EELEC = -485375.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 195351.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318167.0610 EKtot = 77806.0953 EPtot = -395973.1563 BOND = 1406.4155 ANGLE = 3656.8785 DIHED = 5392.0869 1-4 NB = 1809.4273 1-4 EEL = 24396.3959 VDWAALS = 51988.7084 EELEC = -484623.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 195352.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318165.6395 EKtot = 78052.6706 EPtot = -396218.3101 BOND = 1410.9590 ANGLE = 3621.3928 DIHED = 5375.5986 1-4 NB = 1814.4169 1-4 EEL = 24337.7458 VDWAALS = 52315.0112 EELEC = -485093.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 195353.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318166.5716 EKtot = 77785.6041 EPtot = -395952.1757 BOND = 1411.4329 ANGLE = 3708.2209 DIHED = 5403.1870 1-4 NB = 1787.5448 1-4 EEL = 24412.9217 VDWAALS = 52103.6753 EELEC = -484779.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 195354.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.2781 EKtot = 77991.9803 EPtot = -396158.2584 BOND = 1384.2641 ANGLE = 3641.9561 DIHED = 5428.2019 1-4 NB = 1778.4284 1-4 EEL = 24326.1655 VDWAALS = 52480.2389 EELEC = -485197.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 195355.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318165.3045 EKtot = 77898.5492 EPtot = -396063.8537 BOND = 1430.4689 ANGLE = 3703.3933 DIHED = 5389.1327 1-4 NB = 1769.6656 1-4 EEL = 24304.6561 VDWAALS = 51806.6589 EELEC = -484467.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 195356.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318167.9418 EKtot = 78233.1612 EPtot = -396401.1029 BOND = 1358.0552 ANGLE = 3663.4055 DIHED = 5356.8610 1-4 NB = 1794.1538 1-4 EEL = 24304.6769 VDWAALS = 52544.6775 EELEC = -485422.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 195357.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318166.0550 EKtot = 77958.8471 EPtot = -396124.9020 BOND = 1371.7150 ANGLE = 3714.0775 DIHED = 5374.3902 1-4 NB = 1793.9299 1-4 EEL = 24350.1915 VDWAALS = 52141.3353 EELEC = -484870.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 195358.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318168.3256 EKtot = 78571.1334 EPtot = -396739.4589 BOND = 1381.7189 ANGLE = 3651.5532 DIHED = 5387.3624 1-4 NB = 1790.1178 1-4 EEL = 24357.7212 VDWAALS = 52374.3888 EELEC = -485682.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3619E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 195359.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318166.7560 EKtot = 78310.4574 EPtot = -396477.2134 BOND = 1392.4942 ANGLE = 3755.6542 DIHED = 5425.2008 1-4 NB = 1774.1809 1-4 EEL = 24389.5441 VDWAALS = 53020.1268 EELEC = -486234.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 195360.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318168.2105 EKtot = 78098.8787 EPtot = -396267.0892 BOND = 1352.1759 ANGLE = 3684.3257 DIHED = 5458.4967 1-4 NB = 1805.8198 1-4 EEL = 24356.1564 VDWAALS = 52649.6772 EELEC = -485573.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 195361.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318164.6412 EKtot = 77790.9169 EPtot = -395955.5581 BOND = 1396.7946 ANGLE = 3743.3504 DIHED = 5386.2703 1-4 NB = 1790.0724 1-4 EEL = 24421.7567 VDWAALS = 52648.3548 EELEC = -485342.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 195362.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318166.4276 EKtot = 78090.5260 EPtot = -396256.9536 BOND = 1351.2534 ANGLE = 3674.1031 DIHED = 5419.9832 1-4 NB = 1811.0047 1-4 EEL = 24332.5543 VDWAALS = 52260.8603 EELEC = -485106.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 195363.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318168.1710 EKtot = 78374.9592 EPtot = -396543.1303 BOND = 1364.9898 ANGLE = 3666.9044 DIHED = 5440.5533 1-4 NB = 1769.9468 1-4 EEL = 24342.0912 VDWAALS = 51902.3711 EELEC = -485029.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 195364.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318166.3632 EKtot = 78134.7848 EPtot = -396301.1479 BOND = 1397.1943 ANGLE = 3670.4474 DIHED = 5419.6793 1-4 NB = 1792.6117 1-4 EEL = 24373.8599 VDWAALS = 52510.8219 EELEC = -485465.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 195365.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318167.8757 EKtot = 77943.6229 EPtot = -396111.4986 BOND = 1348.3869 ANGLE = 3702.5818 DIHED = 5404.9390 1-4 NB = 1791.0849 1-4 EEL = 24365.7841 VDWAALS = 52857.2009 EELEC = -485581.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 195366.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318166.5025 EKtot = 78221.0464 EPtot = -396387.5489 BOND = 1381.2010 ANGLE = 3645.3119 DIHED = 5379.7559 1-4 NB = 1788.7429 1-4 EEL = 24360.7328 VDWAALS = 52207.7855 EELEC = -485151.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 195367.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318166.4929 EKtot = 77886.2493 EPtot = -396052.7422 BOND = 1369.9435 ANGLE = 3742.1654 DIHED = 5392.6045 1-4 NB = 1768.0249 1-4 EEL = 24300.5684 VDWAALS = 52245.0182 EELEC = -484871.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 195368.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318166.8517 EKtot = 78256.7875 EPtot = -396423.6392 BOND = 1384.3230 ANGLE = 3651.9349 DIHED = 5344.8882 1-4 NB = 1798.4202 1-4 EEL = 24384.8870 VDWAALS = 52813.1898 EELEC = -485801.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 195369.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318166.8499 EKtot = 78262.8266 EPtot = -396429.6765 BOND = 1359.0389 ANGLE = 3734.0407 DIHED = 5372.3492 1-4 NB = 1774.1809 1-4 EEL = 24350.3476 VDWAALS = 51945.0429 EELEC = -484964.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 195370.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318167.5118 EKtot = 78068.6257 EPtot = -396236.1375 BOND = 1406.0792 ANGLE = 3708.5235 DIHED = 5365.0295 1-4 NB = 1830.8820 1-4 EEL = 24365.9363 VDWAALS = 52383.6207 EELEC = -485296.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 195371.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318166.5280 EKtot = 77981.8099 EPtot = -396148.3380 BOND = 1404.9592 ANGLE = 3732.3217 DIHED = 5366.5452 1-4 NB = 1787.4552 1-4 EEL = 24376.7288 VDWAALS = 52706.8928 EELEC = -485523.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 195372.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.0081 EKtot = 78051.2066 EPtot = -396217.2147 BOND = 1436.9563 ANGLE = 3717.3230 DIHED = 5376.9894 1-4 NB = 1798.6141 1-4 EEL = 24327.0879 VDWAALS = 51956.1934 EELEC = -484830.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 195373.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318167.2153 EKtot = 77991.9020 EPtot = -396159.1173 BOND = 1411.4153 ANGLE = 3743.0280 DIHED = 5396.4131 1-4 NB = 1766.1953 1-4 EEL = 24329.6977 VDWAALS = 52161.5285 EELEC = -484967.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 195374.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318168.8471 EKtot = 78298.4497 EPtot = -396467.2968 BOND = 1397.2176 ANGLE = 3717.0897 DIHED = 5396.3097 1-4 NB = 1793.7412 1-4 EEL = 24329.8104 VDWAALS = 52206.7718 EELEC = -485308.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 195375.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318168.3838 EKtot = 78285.3394 EPtot = -396453.7232 BOND = 1437.5981 ANGLE = 3628.2214 DIHED = 5376.2691 1-4 NB = 1801.5330 1-4 EEL = 24383.9542 VDWAALS = 52101.5112 EELEC = -485182.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 195376.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318168.0100 EKtot = 77977.1229 EPtot = -396145.1329 BOND = 1395.6525 ANGLE = 3736.5251 DIHED = 5380.4245 1-4 NB = 1795.4554 1-4 EEL = 24322.6862 VDWAALS = 52123.4557 EELEC = -484899.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 195377.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318166.0191 EKtot = 78229.6749 EPtot = -396395.6940 BOND = 1409.9439 ANGLE = 3754.1689 DIHED = 5409.8881 1-4 NB = 1787.2909 1-4 EEL = 24355.6223 VDWAALS = 51918.0106 EELEC = -485030.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 195378.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318167.5530 EKtot = 78248.0660 EPtot = -396415.6190 BOND = 1366.8563 ANGLE = 3735.2924 DIHED = 5389.1181 1-4 NB = 1795.0347 1-4 EEL = 24380.4642 VDWAALS = 52185.2927 EELEC = -485267.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 195379.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318164.5842 EKtot = 77975.2445 EPtot = -396139.8287 BOND = 1364.1804 ANGLE = 3733.3565 DIHED = 5398.9327 1-4 NB = 1814.3202 1-4 EEL = 24401.8334 VDWAALS = 52558.1237 EELEC = -485410.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 195380.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318166.0141 EKtot = 78073.6892 EPtot = -396239.7033 BOND = 1425.4557 ANGLE = 3728.2831 DIHED = 5448.5311 1-4 NB = 1799.5314 1-4 EEL = 24335.9895 VDWAALS = 52336.8635 EELEC = -485314.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 195381.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318168.4795 EKtot = 78137.4394 EPtot = -396305.9189 BOND = 1381.6001 ANGLE = 3665.8332 DIHED = 5410.6616 1-4 NB = 1805.0655 1-4 EEL = 24386.5854 VDWAALS = 52406.3535 EELEC = -485362.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 195382.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318166.7653 EKtot = 78014.5418 EPtot = -396181.3071 BOND = 1381.4851 ANGLE = 3747.2821 DIHED = 5391.4887 1-4 NB = 1772.0026 1-4 EEL = 24381.5516 VDWAALS = 52857.3939 EELEC = -485712.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 195383.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318167.9991 EKtot = 78504.0758 EPtot = -396672.0749 BOND = 1386.0896 ANGLE = 3738.2845 DIHED = 5387.1570 1-4 NB = 1734.3468 1-4 EEL = 24294.2552 VDWAALS = 53149.7565 EELEC = -486361.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 195384.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318167.7810 EKtot = 78097.4945 EPtot = -396265.2755 BOND = 1423.3976 ANGLE = 3601.3285 DIHED = 5371.2770 1-4 NB = 1770.4132 1-4 EEL = 24359.3832 VDWAALS = 52683.3669 EELEC = -485474.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 195385.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318166.9519 EKtot = 78247.1248 EPtot = -396414.0766 BOND = 1375.9783 ANGLE = 3698.3061 DIHED = 5424.0267 1-4 NB = 1804.5286 1-4 EEL = 24316.0950 VDWAALS = 52423.6850 EELEC = -485456.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 195386.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318165.9344 EKtot = 78302.4873 EPtot = -396468.4217 BOND = 1371.8577 ANGLE = 3723.4128 DIHED = 5391.2541 1-4 NB = 1817.9781 1-4 EEL = 24299.1541 VDWAALS = 52502.8257 EELEC = -485574.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 195387.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318165.7672 EKtot = 78113.5748 EPtot = -396279.3420 BOND = 1396.2230 ANGLE = 3719.9948 DIHED = 5365.8549 1-4 NB = 1764.5112 1-4 EEL = 24314.5557 VDWAALS = 52197.5297 EELEC = -485038.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 195388.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318165.9483 EKtot = 78308.6374 EPtot = -396474.5857 BOND = 1423.8724 ANGLE = 3692.8434 DIHED = 5386.1073 1-4 NB = 1764.2975 1-4 EEL = 24282.2722 VDWAALS = 52375.6029 EELEC = -485399.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 195389.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318166.7508 EKtot = 78194.6902 EPtot = -396361.4410 BOND = 1390.6605 ANGLE = 3736.7476 DIHED = 5413.8175 1-4 NB = 1786.5406 1-4 EEL = 24324.5385 VDWAALS = 52231.5881 EELEC = -485245.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 195390.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318165.5753 EKtot = 78083.0085 EPtot = -396248.5839 BOND = 1419.9264 ANGLE = 3766.0402 DIHED = 5406.8539 1-4 NB = 1756.3044 1-4 EEL = 24310.8391 VDWAALS = 52593.0042 EELEC = -485501.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 195391.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318164.9778 EKtot = 78043.5173 EPtot = -396208.4951 BOND = 1391.6815 ANGLE = 3704.0480 DIHED = 5357.2877 1-4 NB = 1763.2804 1-4 EEL = 24262.1763 VDWAALS = 51967.7972 EELEC = -484654.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 195392.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318166.6355 EKtot = 77819.4410 EPtot = -395986.0765 BOND = 1354.7028 ANGLE = 3713.7886 DIHED = 5390.1458 1-4 NB = 1774.0092 1-4 EEL = 24365.9111 VDWAALS = 52209.2729 EELEC = -484793.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 195393.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318165.6269 EKtot = 78119.3730 EPtot = -396284.9999 BOND = 1351.7512 ANGLE = 3734.1678 DIHED = 5378.6332 1-4 NB = 1796.9223 1-4 EEL = 24338.0186 VDWAALS = 52530.6064 EELEC = -485415.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 195394.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318165.7046 EKtot = 78026.8826 EPtot = -396192.5872 BOND = 1363.5565 ANGLE = 3787.9615 DIHED = 5371.8308 1-4 NB = 1759.9302 1-4 EEL = 24302.5243 VDWAALS = 52269.8158 EELEC = -485048.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 195395.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318167.3431 EKtot = 78259.0576 EPtot = -396426.4007 BOND = 1354.0793 ANGLE = 3742.7471 DIHED = 5384.4323 1-4 NB = 1830.4961 1-4 EEL = 24403.7055 VDWAALS = 52433.7638 EELEC = -485575.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 195396.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318167.1309 EKtot = 78093.1052 EPtot = -396260.2361 BOND = 1392.2708 ANGLE = 3667.0815 DIHED = 5364.1225 1-4 NB = 1774.2671 1-4 EEL = 24292.0990 VDWAALS = 52138.6021 EELEC = -484888.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 195397.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318165.0051 EKtot = 77763.7561 EPtot = -395928.7612 BOND = 1355.7105 ANGLE = 3743.1564 DIHED = 5338.1005 1-4 NB = 1777.9062 1-4 EEL = 24297.7778 VDWAALS = 52166.3370 EELEC = -484607.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 195398.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318165.3896 EKtot = 78095.2070 EPtot = -396260.5966 BOND = 1345.9816 ANGLE = 3685.2940 DIHED = 5365.5691 1-4 NB = 1809.2922 1-4 EEL = 24368.9927 VDWAALS = 52269.8480 EELEC = -485105.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 195399.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318166.9691 EKtot = 78125.7380 EPtot = -396292.7071 BOND = 1318.8964 ANGLE = 3631.1803 DIHED = 5388.5411 1-4 NB = 1786.0934 1-4 EEL = 24304.8717 VDWAALS = 52268.6175 EELEC = -484990.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 195400.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318166.0595 EKtot = 78047.3810 EPtot = -396213.4405 BOND = 1404.4595 ANGLE = 3691.6990 DIHED = 5384.4124 1-4 NB = 1801.6903 1-4 EEL = 24283.2105 VDWAALS = 52751.5399 EELEC = -485530.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 195401.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318166.2853 EKtot = 78294.1955 EPtot = -396460.4809 BOND = 1354.8981 ANGLE = 3719.2909 DIHED = 5390.2575 1-4 NB = 1810.9267 1-4 EEL = 24327.7862 VDWAALS = 52161.7192 EELEC = -485225.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 195402.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318166.6740 EKtot = 78248.2167 EPtot = -396414.8906 BOND = 1400.0604 ANGLE = 3713.8458 DIHED = 5426.1367 1-4 NB = 1799.2603 1-4 EEL = 24322.7773 VDWAALS = 52672.5478 EELEC = -485749.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 195403.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -318166.5051 EKtot = 78589.0090 EPtot = -396755.5141 BOND = 1338.4738 ANGLE = 3715.5553 DIHED = 5392.5725 1-4 NB = 1800.4494 1-4 EEL = 24391.4441 VDWAALS = 52748.5696 EELEC = -486142.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 195404.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318165.2904 EKtot = 77990.8487 EPtot = -396156.1390 BOND = 1410.4346 ANGLE = 3689.8196 DIHED = 5365.7405 1-4 NB = 1794.3846 1-4 EEL = 24370.6841 VDWAALS = 52578.0092 EELEC = -485365.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5711E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 195405.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318166.3293 EKtot = 78336.8355 EPtot = -396503.1648 BOND = 1412.0207 ANGLE = 3676.4926 DIHED = 5378.0624 1-4 NB = 1769.1893 1-4 EEL = 24309.1127 VDWAALS = 52169.0392 EELEC = -485217.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 195406.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318167.3640 EKtot = 78066.1102 EPtot = -396233.4742 BOND = 1406.0507 ANGLE = 3682.1007 DIHED = 5379.5084 1-4 NB = 1784.5605 1-4 EEL = 24327.5372 VDWAALS = 52199.6472 EELEC = -485012.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 195407.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318166.5886 EKtot = 77965.5534 EPtot = -396132.1420 BOND = 1416.1613 ANGLE = 3666.6448 DIHED = 5441.6301 1-4 NB = 1791.9754 1-4 EEL = 24355.4561 VDWAALS = 52771.8652 EELEC = -485575.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5722E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 195408.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318167.0073 EKtot = 78109.8614 EPtot = -396276.8688 BOND = 1420.8968 ANGLE = 3651.7512 DIHED = 5400.7414 1-4 NB = 1789.2484 1-4 EEL = 24320.0654 VDWAALS = 52681.6276 EELEC = -485541.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 195409.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318164.0872 EKtot = 78131.6205 EPtot = -396295.7077 BOND = 1413.2499 ANGLE = 3734.3291 DIHED = 5380.4865 1-4 NB = 1783.8714 1-4 EEL = 24325.4379 VDWAALS = 52861.6540 EELEC = -485794.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3224E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 195410.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.7077 EKtot = 78050.3613 EPtot = -396217.0690 BOND = 1346.9388 ANGLE = 3729.2480 DIHED = 5371.7928 1-4 NB = 1817.2870 1-4 EEL = 24320.3874 VDWAALS = 52380.9416 EELEC = -485183.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 195411.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318165.1855 EKtot = 77896.7913 EPtot = -396061.9769 BOND = 1361.6475 ANGLE = 3732.3732 DIHED = 5409.4214 1-4 NB = 1762.8507 1-4 EEL = 24309.5706 VDWAALS = 52477.3442 EELEC = -485115.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 195412.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318166.1022 EKtot = 78207.1539 EPtot = -396373.2561 BOND = 1396.7005 ANGLE = 3643.5361 DIHED = 5391.0684 1-4 NB = 1780.7106 1-4 EEL = 24347.1158 VDWAALS = 52314.0409 EELEC = -485246.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 195413.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318165.0197 EKtot = 77953.5359 EPtot = -396118.5556 BOND = 1395.5319 ANGLE = 3679.6887 DIHED = 5389.7012 1-4 NB = 1745.3832 1-4 EEL = 24355.2371 VDWAALS = 51781.0775 EELEC = -484465.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 195414.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318167.0542 EKtot = 78007.1654 EPtot = -396174.2197 BOND = 1449.1297 ANGLE = 3574.8931 DIHED = 5368.3838 1-4 NB = 1753.3661 1-4 EEL = 24309.4652 VDWAALS = 52522.1528 EELEC = -485151.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 195415.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318166.2414 EKtot = 77799.0302 EPtot = -395965.2716 BOND = 1340.8410 ANGLE = 3693.2642 DIHED = 5385.4198 1-4 NB = 1790.2842 1-4 EEL = 24370.3744 VDWAALS = 52785.0109 EELEC = -485330.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 195416.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318165.5765 EKtot = 78205.9991 EPtot = -396371.5756 BOND = 1399.2972 ANGLE = 3664.8337 DIHED = 5398.5746 1-4 NB = 1764.8320 1-4 EEL = 24323.4864 VDWAALS = 52583.4552 EELEC = -485506.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 195417.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318165.1967 EKtot = 78232.5441 EPtot = -396397.7408 BOND = 1386.3577 ANGLE = 3706.0620 DIHED = 5395.6254 1-4 NB = 1787.1864 1-4 EEL = 24311.5234 VDWAALS = 52034.5963 EELEC = -485019.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 195418.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.0273 EKtot = 78206.0183 EPtot = -396372.0456 BOND = 1351.1424 ANGLE = 3638.7206 DIHED = 5370.6118 1-4 NB = 1813.4625 1-4 EEL = 24370.0886 VDWAALS = 52628.5079 EELEC = -485544.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 195419.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318166.0504 EKtot = 78124.6158 EPtot = -396290.6662 BOND = 1414.5605 ANGLE = 3625.4312 DIHED = 5376.0285 1-4 NB = 1796.2307 1-4 EEL = 24410.7150 VDWAALS = 52935.4824 EELEC = -485849.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 195420.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318165.7811 EKtot = 78435.0484 EPtot = -396600.8295 BOND = 1394.6271 ANGLE = 3733.8695 DIHED = 5409.9142 1-4 NB = 1786.9510 1-4 EEL = 24366.9459 VDWAALS = 52555.9802 EELEC = -485849.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 195421.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318165.7220 EKtot = 77987.1945 EPtot = -396152.9165 BOND = 1388.1441 ANGLE = 3740.1678 DIHED = 5357.9539 1-4 NB = 1775.2192 1-4 EEL = 24337.8515 VDWAALS = 51852.5044 EELEC = -484604.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 195422.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318166.5750 EKtot = 78069.3684 EPtot = -396235.9434 BOND = 1389.2122 ANGLE = 3666.2646 DIHED = 5406.0151 1-4 NB = 1810.5000 1-4 EEL = 24318.9167 VDWAALS = 52705.0807 EELEC = -485531.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 195423.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318165.4970 EKtot = 77928.8862 EPtot = -396094.3832 BOND = 1427.8478 ANGLE = 3704.4031 DIHED = 5398.7577 1-4 NB = 1779.4860 1-4 EEL = 24342.2572 VDWAALS = 52487.6637 EELEC = -485234.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 195424.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318165.6697 EKtot = 78132.9279 EPtot = -396298.5976 BOND = 1441.2031 ANGLE = 3744.7508 DIHED = 5414.1903 1-4 NB = 1790.3613 1-4 EEL = 24290.7781 VDWAALS = 52086.2374 EELEC = -485066.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 195425.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.4302 EKtot = 78080.6800 EPtot = -396247.1102 BOND = 1364.9761 ANGLE = 3701.2010 DIHED = 5354.9625 1-4 NB = 1756.8444 1-4 EEL = 24322.3919 VDWAALS = 52419.8597 EELEC = -485167.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 195426.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.0244 EKtot = 78152.1952 EPtot = -396318.2196 BOND = 1418.6105 ANGLE = 3693.0468 DIHED = 5396.0388 1-4 NB = 1785.7191 1-4 EEL = 24326.7592 VDWAALS = 52652.2203 EELEC = -485590.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 195427.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318167.1608 EKtot = 77809.3639 EPtot = -395976.5247 BOND = 1425.7763 ANGLE = 3649.8115 DIHED = 5418.1773 1-4 NB = 1780.1521 1-4 EEL = 24328.7756 VDWAALS = 51903.7395 EELEC = -484482.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 195428.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318165.1464 EKtot = 78125.5881 EPtot = -396290.7344 BOND = 1406.0918 ANGLE = 3692.2354 DIHED = 5387.6094 1-4 NB = 1784.4759 1-4 EEL = 24342.8784 VDWAALS = 52895.0135 EELEC = -485799.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 195429.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318165.7901 EKtot = 78340.9789 EPtot = -396506.7690 BOND = 1372.1836 ANGLE = 3754.3719 DIHED = 5398.0225 1-4 NB = 1785.5863 1-4 EEL = 24332.2948 VDWAALS = 52653.8764 EELEC = -485803.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 195430.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318167.8000 EKtot = 78231.8354 EPtot = -396399.6355 BOND = 1375.6657 ANGLE = 3716.4815 DIHED = 5379.8009 1-4 NB = 1778.9631 1-4 EEL = 24349.2636 VDWAALS = 53030.8588 EELEC = -486030.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 195431.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318166.4076 EKtot = 78257.5059 EPtot = -396423.9135 BOND = 1362.4855 ANGLE = 3761.9727 DIHED = 5412.7724 1-4 NB = 1802.3543 1-4 EEL = 24267.2194 VDWAALS = 52523.5046 EELEC = -485554.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 195432.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318165.5997 EKtot = 77815.3953 EPtot = -395980.9950 BOND = 1345.1536 ANGLE = 3796.3658 DIHED = 5395.7522 1-4 NB = 1786.9932 1-4 EEL = 24327.1866 VDWAALS = 51985.0384 EELEC = -484617.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 195433.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.4296 EKtot = 78058.8612 EPtot = -396224.2908 BOND = 1378.0780 ANGLE = 3734.1704 DIHED = 5419.0495 1-4 NB = 1824.0588 1-4 EEL = 24371.5652 VDWAALS = 52716.8126 EELEC = -485668.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 195434.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318165.3685 EKtot = 78193.4552 EPtot = -396358.8237 BOND = 1403.2820 ANGLE = 3769.0547 DIHED = 5398.7504 1-4 NB = 1783.7350 1-4 EEL = 24299.6803 VDWAALS = 52562.9150 EELEC = -485576.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 195435.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318165.4721 EKtot = 78278.2408 EPtot = -396443.7129 BOND = 1372.3727 ANGLE = 3821.5212 DIHED = 5373.1549 1-4 NB = 1792.7098 1-4 EEL = 24361.0708 VDWAALS = 52282.4203 EELEC = -485446.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 195436.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318165.1651 EKtot = 78167.1147 EPtot = -396332.2798 BOND = 1406.4807 ANGLE = 3729.0020 DIHED = 5405.3623 1-4 NB = 1770.4660 1-4 EEL = 24326.9800 VDWAALS = 52280.5112 EELEC = -485251.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 195437.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318167.1368 EKtot = 78393.2829 EPtot = -396560.4197 BOND = 1379.3082 ANGLE = 3702.4206 DIHED = 5399.9724 1-4 NB = 1789.3032 1-4 EEL = 24350.5155 VDWAALS = 52233.7370 EELEC = -485415.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 195438.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318167.2885 EKtot = 78261.2214 EPtot = -396428.5099 BOND = 1358.0098 ANGLE = 3696.1205 DIHED = 5361.7911 1-4 NB = 1787.3551 1-4 EEL = 24383.1106 VDWAALS = 53179.8022 EELEC = -486194.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 195439.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318167.9338 EKtot = 78298.1191 EPtot = -396466.0530 BOND = 1382.2056 ANGLE = 3762.6765 DIHED = 5415.2300 1-4 NB = 1783.7650 1-4 EEL = 24336.5815 VDWAALS = 52426.4733 EELEC = -485572.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 195440.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318166.5038 EKtot = 77861.6790 EPtot = -396028.1828 BOND = 1387.7685 ANGLE = 3716.2988 DIHED = 5401.1316 1-4 NB = 1766.8405 1-4 EEL = 24364.6212 VDWAALS = 52547.1102 EELEC = -485211.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 195441.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318166.4455 EKtot = 78275.2496 EPtot = -396441.6951 BOND = 1424.4201 ANGLE = 3756.3251 DIHED = 5353.7699 1-4 NB = 1774.0099 1-4 EEL = 24311.2822 VDWAALS = 51700.6485 EELEC = -484762.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 195442.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318166.5497 EKtot = 78448.1876 EPtot = -396614.7373 BOND = 1385.3059 ANGLE = 3748.6798 DIHED = 5394.2144 1-4 NB = 1756.7874 1-4 EEL = 24351.1456 VDWAALS = 52293.0970 EELEC = -485543.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 195443.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318164.4565 EKtot = 78332.9721 EPtot = -396497.4286 BOND = 1419.6352 ANGLE = 3837.4981 DIHED = 5369.0552 1-4 NB = 1792.7314 1-4 EEL = 24371.0242 VDWAALS = 52880.7875 EELEC = -486168.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 195444.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318167.6114 EKtot = 78100.4229 EPtot = -396268.0343 BOND = 1471.4136 ANGLE = 3679.8690 DIHED = 5399.6383 1-4 NB = 1791.9571 1-4 EEL = 24385.1422 VDWAALS = 52697.6201 EELEC = -485693.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 195445.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318165.8157 EKtot = 78288.0417 EPtot = -396453.8575 BOND = 1429.9585 ANGLE = 3789.4307 DIHED = 5391.4903 1-4 NB = 1760.7292 1-4 EEL = 24297.2811 VDWAALS = 52200.4283 EELEC = -485323.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3858E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 195446.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318168.1437 EKtot = 78020.4089 EPtot = -396188.5526 BOND = 1396.9251 ANGLE = 3740.4424 DIHED = 5355.6341 1-4 NB = 1799.1753 1-4 EEL = 24354.8296 VDWAALS = 52280.2402 EELEC = -485115.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 195447.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318167.6911 EKtot = 78105.5299 EPtot = -396273.2210 BOND = 1367.5793 ANGLE = 3702.9913 DIHED = 5385.9063 1-4 NB = 1802.2462 1-4 EEL = 24394.3792 VDWAALS = 52681.0896 EELEC = -485607.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 195448.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.1111 EKtot = 78118.8989 EPtot = -396284.0100 BOND = 1344.0411 ANGLE = 3789.9195 DIHED = 5381.0951 1-4 NB = 1784.7962 1-4 EEL = 24375.2980 VDWAALS = 53103.3510 EELEC = -486062.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 195449.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318166.9553 EKtot = 77935.9842 EPtot = -396102.9395 BOND = 1387.2390 ANGLE = 3803.2278 DIHED = 5392.9308 1-4 NB = 1784.8909 1-4 EEL = 24319.2990 VDWAALS = 52440.0510 EELEC = -485230.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 195450.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318167.3695 EKtot = 78320.5703 EPtot = -396487.9397 BOND = 1388.1688 ANGLE = 3691.8962 DIHED = 5418.5477 1-4 NB = 1817.8693 1-4 EEL = 24383.5150 VDWAALS = 52933.0287 EELEC = -486120.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 195451.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318167.5004 EKtot = 78144.5857 EPtot = -396312.0861 BOND = 1334.0893 ANGLE = 3687.8285 DIHED = 5369.7270 1-4 NB = 1813.7612 1-4 EEL = 24420.4871 VDWAALS = 52579.6524 EELEC = -485517.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 195452.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318166.8568 EKtot = 78037.5315 EPtot = -396204.3882 BOND = 1420.5713 ANGLE = 3660.0127 DIHED = 5371.2325 1-4 NB = 1821.3629 1-4 EEL = 24356.0474 VDWAALS = 52199.4178 EELEC = -485033.0327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 195453.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318167.4028 EKtot = 78156.9513 EPtot = -396324.3540 BOND = 1402.8099 ANGLE = 3685.0708 DIHED = 5373.8062 1-4 NB = 1800.0553 1-4 EEL = 24390.1221 VDWAALS = 52843.3226 EELEC = -485819.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 195454.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318167.1899 EKtot = 78414.6030 EPtot = -396581.7928 BOND = 1430.7230 ANGLE = 3684.9924 DIHED = 5377.4880 1-4 NB = 1793.8290 1-4 EEL = 24417.1778 VDWAALS = 52584.3359 EELEC = -485870.3392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 195455.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318165.5338 EKtot = 78340.9872 EPtot = -396506.5210 BOND = 1356.8886 ANGLE = 3659.6924 DIHED = 5374.8739 1-4 NB = 1779.3573 1-4 EEL = 24363.6321 VDWAALS = 52086.7040 EELEC = -485127.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 195456.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318165.8780 EKtot = 78349.3887 EPtot = -396515.2667 BOND = 1352.2286 ANGLE = 3667.1896 DIHED = 5353.1254 1-4 NB = 1791.8776 1-4 EEL = 24403.5042 VDWAALS = 52634.8596 EELEC = -485718.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 195457.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318166.4865 EKtot = 78116.3397 EPtot = -396282.8263 BOND = 1345.8294 ANGLE = 3712.5936 DIHED = 5362.4003 1-4 NB = 1795.3838 1-4 EEL = 24419.3541 VDWAALS = 52559.3587 EELEC = -485477.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 195458.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318166.3407 EKtot = 78159.9534 EPtot = -396326.2940 BOND = 1369.0506 ANGLE = 3703.0701 DIHED = 5401.1278 1-4 NB = 1787.3744 1-4 EEL = 24325.4639 VDWAALS = 52054.9275 EELEC = -484967.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 195459.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318166.2665 EKtot = 78064.5634 EPtot = -396230.8299 BOND = 1353.9715 ANGLE = 3764.9848 DIHED = 5403.2045 1-4 NB = 1797.0571 1-4 EEL = 24335.9387 VDWAALS = 52309.6941 EELEC = -485195.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 195460.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318165.9366 EKtot = 77859.0639 EPtot = -396025.0005 BOND = 1374.0509 ANGLE = 3704.5349 DIHED = 5395.6683 1-4 NB = 1764.0678 1-4 EEL = 24367.9709 VDWAALS = 52804.2829 EELEC = -485435.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 195461.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318165.8055 EKtot = 78178.8833 EPtot = -396344.6888 BOND = 1349.4005 ANGLE = 3664.1870 DIHED = 5377.1491 1-4 NB = 1797.2667 1-4 EEL = 24395.9159 VDWAALS = 52372.0862 EELEC = -485300.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 195462.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318164.7372 EKtot = 78132.8771 EPtot = -396297.6143 BOND = 1356.9139 ANGLE = 3706.0254 DIHED = 5395.8965 1-4 NB = 1776.2561 1-4 EEL = 24364.9525 VDWAALS = 52795.9935 EELEC = -485693.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 195463.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318166.0081 EKtot = 78171.1711 EPtot = -396337.1793 BOND = 1386.9188 ANGLE = 3735.1168 DIHED = 5374.4595 1-4 NB = 1773.0919 1-4 EEL = 24340.1690 VDWAALS = 51876.5718 EELEC = -484823.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 195464.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318165.3702 EKtot = 77937.0724 EPtot = -396102.4426 BOND = 1330.4686 ANGLE = 3687.0880 DIHED = 5392.2496 1-4 NB = 1813.0556 1-4 EEL = 24364.0883 VDWAALS = 52077.4299 EELEC = -484766.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 195465.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318165.9120 EKtot = 78014.9906 EPtot = -396180.9026 BOND = 1370.4737 ANGLE = 3688.4448 DIHED = 5348.2961 1-4 NB = 1789.4097 1-4 EEL = 24337.9452 VDWAALS = 52473.0382 EELEC = -485188.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 195466.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318168.5287 EKtot = 78383.0494 EPtot = -396551.5782 BOND = 1349.9607 ANGLE = 3627.2223 DIHED = 5379.0218 1-4 NB = 1770.8081 1-4 EEL = 24391.8409 VDWAALS = 52486.9112 EELEC = -485557.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 195467.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318165.9312 EKtot = 78213.6591 EPtot = -396379.5903 BOND = 1393.8105 ANGLE = 3674.7869 DIHED = 5376.7510 1-4 NB = 1814.4457 1-4 EEL = 24446.6775 VDWAALS = 52505.4185 EELEC = -485591.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 195468.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318164.4247 EKtot = 78168.0148 EPtot = -396332.4394 BOND = 1391.0220 ANGLE = 3732.6039 DIHED = 5343.0978 1-4 NB = 1775.6491 1-4 EEL = 24435.4651 VDWAALS = 52384.6409 EELEC = -485394.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 195469.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318166.2147 EKtot = 78276.2957 EPtot = -396442.5104 BOND = 1394.0866 ANGLE = 3635.0772 DIHED = 5399.3527 1-4 NB = 1778.2865 1-4 EEL = 24442.7692 VDWAALS = 52662.0419 EELEC = -485754.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 195470.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318165.9202 EKtot = 78222.3414 EPtot = -396388.2616 BOND = 1418.8640 ANGLE = 3802.4239 DIHED = 5386.5191 1-4 NB = 1756.1263 1-4 EEL = 24362.0116 VDWAALS = 52931.5102 EELEC = -486045.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 195471.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318167.3516 EKtot = 78191.0972 EPtot = -396358.4488 BOND = 1368.3449 ANGLE = 3690.5673 DIHED = 5381.9669 1-4 NB = 1748.9177 1-4 EEL = 24414.6405 VDWAALS = 52252.6553 EELEC = -485215.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 195472.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318167.2375 EKtot = 78289.2261 EPtot = -396456.4636 BOND = 1345.8616 ANGLE = 3792.1672 DIHED = 5355.5479 1-4 NB = 1789.6900 1-4 EEL = 24381.3971 VDWAALS = 52602.6204 EELEC = -485723.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 195473.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318169.0046 EKtot = 78456.6650 EPtot = -396625.6696 BOND = 1392.1073 ANGLE = 3735.6681 DIHED = 5345.7634 1-4 NB = 1812.6698 1-4 EEL = 24399.8408 VDWAALS = 52416.9697 EELEC = -485728.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 195474.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318166.9411 EKtot = 78230.1806 EPtot = -396397.1217 BOND = 1379.1891 ANGLE = 3726.8640 DIHED = 5383.2810 1-4 NB = 1782.3585 1-4 EEL = 24385.5299 VDWAALS = 52535.7924 EELEC = -485590.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 195475.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318166.5746 EKtot = 77797.4311 EPtot = -395964.0057 BOND = 1380.5108 ANGLE = 3790.0147 DIHED = 5381.0306 1-4 NB = 1793.9221 1-4 EEL = 24378.2553 VDWAALS = 52029.6302 EELEC = -484717.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 195476.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318164.4540 EKtot = 77992.9116 EPtot = -396157.3655 BOND = 1439.6302 ANGLE = 3728.9719 DIHED = 5385.3926 1-4 NB = 1757.2411 1-4 EEL = 24323.0058 VDWAALS = 52562.4079 EELEC = -485354.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 195477.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318166.7591 EKtot = 78076.3470 EPtot = -396243.1062 BOND = 1423.6395 ANGLE = 3758.7490 DIHED = 5354.0150 1-4 NB = 1778.6184 1-4 EEL = 24309.3005 VDWAALS = 52171.1124 EELEC = -485038.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 195478.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.7178 EKtot = 78183.0397 EPtot = -396349.7575 BOND = 1465.5730 ANGLE = 3593.9175 DIHED = 5403.4073 1-4 NB = 1805.6945 1-4 EEL = 24388.6042 VDWAALS = 52373.1395 EELEC = -485380.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 195479.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318167.2114 EKtot = 78224.9379 EPtot = -396392.1494 BOND = 1338.8364 ANGLE = 3696.5223 DIHED = 5381.4998 1-4 NB = 1838.0773 1-4 EEL = 24463.4644 VDWAALS = 52104.3027 EELEC = -485214.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 195480.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318164.4800 EKtot = 77967.9871 EPtot = -396132.4671 BOND = 1416.8967 ANGLE = 3750.4893 DIHED = 5407.8440 1-4 NB = 1797.0818 1-4 EEL = 24476.7964 VDWAALS = 52525.9230 EELEC = -485507.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 195481.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318167.0051 EKtot = 78019.1157 EPtot = -396186.1208 BOND = 1428.0000 ANGLE = 3688.9735 DIHED = 5430.3301 1-4 NB = 1814.1635 1-4 EEL = 24415.2018 VDWAALS = 52938.0633 EELEC = -485900.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 195482.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318165.6853 EKtot = 78070.6327 EPtot = -396236.3181 BOND = 1400.5206 ANGLE = 3672.0835 DIHED = 5366.7192 1-4 NB = 1775.9041 1-4 EEL = 24467.2756 VDWAALS = 52641.5449 EELEC = -485560.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6141E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 195483.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318165.1831 EKtot = 78012.5891 EPtot = -396177.7722 BOND = 1360.7691 ANGLE = 3704.1095 DIHED = 5353.2981 1-4 NB = 1775.2912 1-4 EEL = 24378.8864 VDWAALS = 52212.8585 EELEC = -484962.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 195484.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.0983 EKtot = 77992.2367 EPtot = -396158.3350 BOND = 1341.6270 ANGLE = 3764.1632 DIHED = 5361.3099 1-4 NB = 1790.5421 1-4 EEL = 24432.0779 VDWAALS = 52380.7136 EELEC = -485228.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 195485.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318166.0013 EKtot = 78007.7232 EPtot = -396173.7246 BOND = 1394.9039 ANGLE = 3702.1506 DIHED = 5366.2811 1-4 NB = 1806.3173 1-4 EEL = 24448.0470 VDWAALS = 52009.8463 EELEC = -484901.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 195486.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318164.5007 EKtot = 77903.9173 EPtot = -396068.4179 BOND = 1438.1567 ANGLE = 3741.5775 DIHED = 5344.7401 1-4 NB = 1772.4012 1-4 EEL = 24343.8677 VDWAALS = 52616.4126 EELEC = -485325.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 195487.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318166.1939 EKtot = 78096.6314 EPtot = -396262.8253 BOND = 1428.4295 ANGLE = 3709.0287 DIHED = 5351.6192 1-4 NB = 1779.7100 1-4 EEL = 24403.8165 VDWAALS = 52743.2787 EELEC = -485678.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3511E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 195488.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318164.2974 EKtot = 77681.1748 EPtot = -395845.4722 BOND = 1396.8982 ANGLE = 3699.3528 DIHED = 5328.5259 1-4 NB = 1782.9155 1-4 EEL = 24352.1411 VDWAALS = 52585.1069 EELEC = -484990.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 195489.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318165.4234 EKtot = 77965.3624 EPtot = -396130.7858 BOND = 1415.6095 ANGLE = 3739.3231 DIHED = 5386.2419 1-4 NB = 1782.2082 1-4 EEL = 24362.9501 VDWAALS = 52253.2252 EELEC = -485070.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 195490.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.7015 EKtot = 78206.5387 EPtot = -396373.2402 BOND = 1438.4507 ANGLE = 3695.0252 DIHED = 5379.2851 1-4 NB = 1793.8673 1-4 EEL = 24318.3222 VDWAALS = 52802.2132 EELEC = -485800.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 195491.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318166.6127 EKtot = 78151.2465 EPtot = -396317.8593 BOND = 1407.7023 ANGLE = 3640.5215 DIHED = 5361.2671 1-4 NB = 1750.0117 1-4 EEL = 24362.4186 VDWAALS = 52868.8224 EELEC = -485708.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 195492.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.3637 EKtot = 78268.9529 EPtot = -396436.3166 BOND = 1359.0961 ANGLE = 3668.4734 DIHED = 5366.0801 1-4 NB = 1797.6893 1-4 EEL = 24374.8034 VDWAALS = 52431.2879 EELEC = -485433.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 195493.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318166.0767 EKtot = 78258.4212 EPtot = -396424.4979 BOND = 1379.2018 ANGLE = 3660.3503 DIHED = 5337.0491 1-4 NB = 1819.6540 1-4 EEL = 24434.8423 VDWAALS = 52203.2779 EELEC = -485258.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 195494.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318166.0704 EKtot = 77866.8984 EPtot = -396032.9688 BOND = 1365.1580 ANGLE = 3643.2459 DIHED = 5382.1736 1-4 NB = 1762.1898 1-4 EEL = 24377.2872 VDWAALS = 52520.5712 EELEC = -485083.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 195495.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318167.6210 EKtot = 78366.5045 EPtot = -396534.1255 BOND = 1345.1847 ANGLE = 3704.4589 DIHED = 5354.0245 1-4 NB = 1805.3723 1-4 EEL = 24410.2595 VDWAALS = 51987.6515 EELEC = -485141.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 195496.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318166.8324 EKtot = 78389.5640 EPtot = -396556.3964 BOND = 1423.6984 ANGLE = 3646.6531 DIHED = 5375.9646 1-4 NB = 1816.2251 1-4 EEL = 24415.9261 VDWAALS = 52388.3606 EELEC = -485623.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 195497.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.6865 EKtot = 77991.4056 EPtot = -396158.0921 BOND = 1370.0996 ANGLE = 3588.7103 DIHED = 5360.4712 1-4 NB = 1790.2619 1-4 EEL = 24425.6503 VDWAALS = 52401.0265 EELEC = -485094.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 195498.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318165.9851 EKtot = 78199.0057 EPtot = -396364.9908 BOND = 1402.3781 ANGLE = 3712.2951 DIHED = 5367.0808 1-4 NB = 1797.5213 1-4 EEL = 24447.0740 VDWAALS = 52073.3566 EELEC = -485164.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 195499.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318165.5825 EKtot = 78028.8066 EPtot = -396194.3891 BOND = 1347.0049 ANGLE = 3701.8872 DIHED = 5416.7459 1-4 NB = 1784.4435 1-4 EEL = 24451.3016 VDWAALS = 52181.9573 EELEC = -485077.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 195500.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318166.3340 EKtot = 78091.3265 EPtot = -396257.6604 BOND = 1405.1322 ANGLE = 3683.6964 DIHED = 5322.2884 1-4 NB = 1775.7890 1-4 EEL = 24365.0724 VDWAALS = 52037.4723 EELEC = -484847.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 195501.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318164.2816 EKtot = 77966.5343 EPtot = -396130.8159 BOND = 1435.7436 ANGLE = 3780.5477 DIHED = 5322.6675 1-4 NB = 1786.6903 1-4 EEL = 24296.0314 VDWAALS = 52286.8519 EELEC = -485039.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 195502.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318167.0124 EKtot = 78041.7326 EPtot = -396208.7450 BOND = 1385.6152 ANGLE = 3655.2076 DIHED = 5352.6178 1-4 NB = 1813.6654 1-4 EEL = 24431.9680 VDWAALS = 51890.3457 EELEC = -484738.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 195503.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318167.7712 EKtot = 78132.8485 EPtot = -396300.6198 BOND = 1350.7028 ANGLE = 3637.0854 DIHED = 5346.7730 1-4 NB = 1819.8285 1-4 EEL = 24425.3319 VDWAALS = 52399.9132 EELEC = -485280.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 195504.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318167.4655 EKtot = 77928.9652 EPtot = -396096.4307 BOND = 1377.8378 ANGLE = 3660.5793 DIHED = 5353.7661 1-4 NB = 1782.0960 1-4 EEL = 24399.2062 VDWAALS = 51772.9159 EELEC = -484442.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 195505.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318166.3108 EKtot = 78189.8562 EPtot = -396356.1671 BOND = 1426.7519 ANGLE = 3617.7983 DIHED = 5378.7710 1-4 NB = 1806.4437 1-4 EEL = 24373.2234 VDWAALS = 52623.5400 EELEC = -485582.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 195506.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318166.8581 EKtot = 78115.5645 EPtot = -396282.4225 BOND = 1353.2107 ANGLE = 3653.1582 DIHED = 5385.9132 1-4 NB = 1812.5809 1-4 EEL = 24386.4097 VDWAALS = 52104.7893 EELEC = -484978.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 195507.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318165.4258 EKtot = 77977.0141 EPtot = -396142.4398 BOND = 1410.0531 ANGLE = 3693.9438 DIHED = 5410.7469 1-4 NB = 1841.7226 1-4 EEL = 24386.2294 VDWAALS = 52168.2153 EELEC = -485053.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 195508.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318165.6663 EKtot = 77817.2994 EPtot = -395982.9657 BOND = 1424.6761 ANGLE = 3786.2506 DIHED = 5394.5778 1-4 NB = 1778.9712 1-4 EEL = 24351.7358 VDWAALS = 52204.8849 EELEC = -484924.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 195509.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318166.8496 EKtot = 78358.2101 EPtot = -396525.0597 BOND = 1425.6509 ANGLE = 3665.0108 DIHED = 5378.0727 1-4 NB = 1781.5180 1-4 EEL = 24374.1752 VDWAALS = 52585.3556 EELEC = -485734.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3526E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 195510.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318166.1481 EKtot = 78340.4242 EPtot = -396506.5723 BOND = 1339.4639 ANGLE = 3789.1044 DIHED = 5411.4211 1-4 NB = 1793.5371 1-4 EEL = 24401.4767 VDWAALS = 51779.6851 EELEC = -485021.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 195511.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318166.7293 EKtot = 77782.3385 EPtot = -395949.0678 BOND = 1374.8557 ANGLE = 3716.5111 DIHED = 5364.6789 1-4 NB = 1795.0243 1-4 EEL = 24390.4829 VDWAALS = 52099.2329 EELEC = -484689.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 195512.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318166.4679 EKtot = 78262.1829 EPtot = -396428.6508 BOND = 1397.7897 ANGLE = 3682.8696 DIHED = 5356.5759 1-4 NB = 1833.0012 1-4 EEL = 24508.9297 VDWAALS = 52765.2324 EELEC = -485973.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 195513.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318166.6735 EKtot = 77973.2518 EPtot = -396139.9253 BOND = 1377.0709 ANGLE = 3700.0911 DIHED = 5373.2093 1-4 NB = 1808.6315 1-4 EEL = 24348.2995 VDWAALS = 52552.4759 EELEC = -485299.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 195514.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.4814 EKtot = 78055.7961 EPtot = -396222.2775 BOND = 1401.5049 ANGLE = 3713.4638 DIHED = 5383.4078 1-4 NB = 1780.6422 1-4 EEL = 24322.6114 VDWAALS = 52269.4297 EELEC = -485093.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 195515.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318164.9456 EKtot = 78002.5181 EPtot = -396167.4636 BOND = 1388.8320 ANGLE = 3738.1828 DIHED = 5384.9024 1-4 NB = 1780.7640 1-4 EEL = 24344.5512 VDWAALS = 52472.8540 EELEC = -485277.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 195516.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318165.8925 EKtot = 77878.3624 EPtot = -396044.2548 BOND = 1436.5279 ANGLE = 3631.9387 DIHED = 5363.9936 1-4 NB = 1808.3539 1-4 EEL = 24346.0062 VDWAALS = 52685.7792 EELEC = -485316.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 195517.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318166.0559 EKtot = 78050.3857 EPtot = -396216.4416 BOND = 1437.7083 ANGLE = 3614.1810 DIHED = 5359.1315 1-4 NB = 1792.7364 1-4 EEL = 24380.0133 VDWAALS = 52061.6502 EELEC = -484861.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 195518.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318165.1492 EKtot = 78116.0974 EPtot = -396281.2466 BOND = 1368.4640 ANGLE = 3655.8159 DIHED = 5385.6253 1-4 NB = 1780.3839 1-4 EEL = 24353.2541 VDWAALS = 52346.0975 EELEC = -485170.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 195519.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318166.9251 EKtot = 77948.6773 EPtot = -396115.6024 BOND = 1450.1012 ANGLE = 3688.0596 DIHED = 5381.5507 1-4 NB = 1808.9392 1-4 EEL = 24342.3403 VDWAALS = 52576.9687 EELEC = -485363.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 195520.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318165.3030 EKtot = 78118.1925 EPtot = -396283.4955 BOND = 1465.2366 ANGLE = 3757.5450 DIHED = 5360.1349 1-4 NB = 1750.4652 1-4 EEL = 24336.3439 VDWAALS = 52372.3949 EELEC = -485325.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 195521.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -318165.8069 EKtot = 77604.1558 EPtot = -395769.9627 BOND = 1390.9689 ANGLE = 3692.3758 DIHED = 5340.0484 1-4 NB = 1799.7391 1-4 EEL = 24409.8287 VDWAALS = 52402.3053 EELEC = -484805.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 195522.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318164.9661 EKtot = 77657.0931 EPtot = -395822.0592 BOND = 1389.5341 ANGLE = 3748.1556 DIHED = 5367.7735 1-4 NB = 1796.8444 1-4 EEL = 24351.1142 VDWAALS = 52326.2223 EELEC = -484801.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 195523.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318165.6102 EKtot = 77775.7881 EPtot = -395941.3983 BOND = 1414.3597 ANGLE = 3690.9619 DIHED = 5358.6653 1-4 NB = 1760.6100 1-4 EEL = 24358.8626 VDWAALS = 52809.5494 EELEC = -485334.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 195524.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318166.4591 EKtot = 78102.0694 EPtot = -396268.5285 BOND = 1359.9759 ANGLE = 3706.4880 DIHED = 5368.9251 1-4 NB = 1782.4278 1-4 EEL = 24402.1713 VDWAALS = 52709.7887 EELEC = -485598.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 195525.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318166.1298 EKtot = 77753.2131 EPtot = -395919.3429 BOND = 1379.9318 ANGLE = 3681.6560 DIHED = 5367.2868 1-4 NB = 1775.0257 1-4 EEL = 24411.3422 VDWAALS = 52041.2363 EELEC = -484575.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 195526.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318165.5392 EKtot = 77840.3495 EPtot = -396005.8888 BOND = 1419.7015 ANGLE = 3668.1833 DIHED = 5381.2456 1-4 NB = 1792.7635 1-4 EEL = 24300.0123 VDWAALS = 52569.9509 EELEC = -485137.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 195527.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318165.2916 EKtot = 78197.8005 EPtot = -396363.0921 BOND = 1421.8144 ANGLE = 3715.9688 DIHED = 5370.5651 1-4 NB = 1825.4471 1-4 EEL = 24394.5929 VDWAALS = 52536.4165 EELEC = -485627.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 195528.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318165.0892 EKtot = 78060.5797 EPtot = -396225.6688 BOND = 1428.2018 ANGLE = 3746.5687 DIHED = 5360.3915 1-4 NB = 1791.1374 1-4 EEL = 24334.8445 VDWAALS = 52388.4554 EELEC = -485275.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 195529.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318166.8432 EKtot = 77933.9868 EPtot = -396100.8300 BOND = 1336.7233 ANGLE = 3776.6187 DIHED = 5373.3310 1-4 NB = 1792.5029 1-4 EEL = 24379.0838 VDWAALS = 52301.0772 EELEC = -485060.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 195530.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318165.4912 EKtot = 78391.2769 EPtot = -396556.7682 BOND = 1391.7013 ANGLE = 3685.8632 DIHED = 5400.5107 1-4 NB = 1785.2175 1-4 EEL = 24429.9672 VDWAALS = 53021.4930 EELEC = -486271.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 195531.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318167.2060 EKtot = 78183.4262 EPtot = -396350.6322 BOND = 1352.2420 ANGLE = 3661.5636 DIHED = 5401.8748 1-4 NB = 1800.1968 1-4 EEL = 24365.9332 VDWAALS = 53022.1161 EELEC = -485954.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 195532.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318165.9565 EKtot = 77956.3164 EPtot = -396122.2730 BOND = 1395.7193 ANGLE = 3682.2659 DIHED = 5410.5961 1-4 NB = 1787.2943 1-4 EEL = 24394.1547 VDWAALS = 52357.0892 EELEC = -485149.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 195533.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318164.8181 EKtot = 78160.7961 EPtot = -396325.6142 BOND = 1395.8344 ANGLE = 3668.2998 DIHED = 5360.3055 1-4 NB = 1800.1024 1-4 EEL = 24372.4659 VDWAALS = 52117.9368 EELEC = -485040.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5983E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 195534.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318162.7510 EKtot = 78042.4703 EPtot = -396205.2213 BOND = 1463.6684 ANGLE = 3740.9504 DIHED = 5405.3964 1-4 NB = 1812.4420 1-4 EEL = 24418.8177 VDWAALS = 52241.7903 EELEC = -485288.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 195535.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318166.4121 EKtot = 78131.0467 EPtot = -396297.4587 BOND = 1378.7200 ANGLE = 3680.8844 DIHED = 5413.6053 1-4 NB = 1816.9466 1-4 EEL = 24370.3797 VDWAALS = 52243.7735 EELEC = -485201.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 195536.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318165.8214 EKtot = 77939.5398 EPtot = -396105.3612 BOND = 1313.8932 ANGLE = 3809.0379 DIHED = 5382.6398 1-4 NB = 1811.7729 1-4 EEL = 24389.1169 VDWAALS = 52607.2289 EELEC = -485419.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 195537.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318166.4595 EKtot = 78164.6898 EPtot = -396331.1494 BOND = 1377.2524 ANGLE = 3725.1846 DIHED = 5380.2933 1-4 NB = 1777.6307 1-4 EEL = 24308.4263 VDWAALS = 52182.3661 EELEC = -485082.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 195538.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318165.5428 EKtot = 78219.0348 EPtot = -396384.5775 BOND = 1405.9272 ANGLE = 3662.0610 DIHED = 5390.2580 1-4 NB = 1792.4651 1-4 EEL = 24338.0498 VDWAALS = 52215.9334 EELEC = -485189.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 195539.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318165.5825 EKtot = 78224.0326 EPtot = -396389.6151 BOND = 1339.1458 ANGLE = 3686.2219 DIHED = 5414.8647 1-4 NB = 1797.1453 1-4 EEL = 24425.3429 VDWAALS = 52655.2022 EELEC = -485707.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 195540.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318165.2553 EKtot = 78078.1123 EPtot = -396243.3677 BOND = 1382.1904 ANGLE = 3723.8734 DIHED = 5376.1769 1-4 NB = 1799.3409 1-4 EEL = 24371.6377 VDWAALS = 52296.3626 EELEC = -485192.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 195541.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318165.8744 EKtot = 77958.2494 EPtot = -396124.1239 BOND = 1360.9714 ANGLE = 3667.3180 DIHED = 5420.3507 1-4 NB = 1790.0069 1-4 EEL = 24412.1988 VDWAALS = 52480.4179 EELEC = -485255.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 195542.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318168.3360 EKtot = 78272.9894 EPtot = -396441.3254 BOND = 1349.4960 ANGLE = 3654.1385 DIHED = 5356.2730 1-4 NB = 1795.6357 1-4 EEL = 24382.3728 VDWAALS = 52038.4833 EELEC = -485017.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 195543.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318165.8866 EKtot = 77938.8187 EPtot = -396104.7053 BOND = 1392.1908 ANGLE = 3683.4672 DIHED = 5354.4244 1-4 NB = 1780.2425 1-4 EEL = 24364.9659 VDWAALS = 52914.3801 EELEC = -485594.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 195544.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318165.8802 EKtot = 78070.4494 EPtot = -396236.3295 BOND = 1376.1840 ANGLE = 3741.1256 DIHED = 5383.8654 1-4 NB = 1830.3246 1-4 EEL = 24385.7613 VDWAALS = 52433.7331 EELEC = -485387.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 195545.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318165.1132 EKtot = 78045.2251 EPtot = -396210.3382 BOND = 1391.0950 ANGLE = 3774.2169 DIHED = 5365.4583 1-4 NB = 1812.3808 1-4 EEL = 24440.6712 VDWAALS = 52347.8786 EELEC = -485342.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 195546.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318167.1039 EKtot = 77796.1353 EPtot = -395963.2392 BOND = 1398.0450 ANGLE = 3674.3993 DIHED = 5375.3225 1-4 NB = 1809.2166 1-4 EEL = 24434.7785 VDWAALS = 52642.4205 EELEC = -485297.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 195547.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318165.8333 EKtot = 78130.7883 EPtot = -396296.6216 BOND = 1404.4849 ANGLE = 3719.4663 DIHED = 5356.2103 1-4 NB = 1751.2065 1-4 EEL = 24360.6610 VDWAALS = 51941.8271 EELEC = -484830.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 195548.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318166.1417 EKtot = 78223.2701 EPtot = -396389.4117 BOND = 1365.4390 ANGLE = 3695.7251 DIHED = 5369.1308 1-4 NB = 1789.2846 1-4 EEL = 24435.1903 VDWAALS = 52607.1066 EELEC = -485651.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 195549.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318166.0353 EKtot = 78271.3127 EPtot = -396437.3480 BOND = 1402.4616 ANGLE = 3678.9576 DIHED = 5349.9436 1-4 NB = 1787.1181 1-4 EEL = 24441.9266 VDWAALS = 52121.7837 EELEC = -485219.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 195550.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318166.3303 EKtot = 78281.1439 EPtot = -396447.4742 BOND = 1391.7603 ANGLE = 3721.6566 DIHED = 5382.1884 1-4 NB = 1787.0956 1-4 EEL = 24329.6389 VDWAALS = 52503.3467 EELEC = -485563.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 195551.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318167.7723 EKtot = 78267.5601 EPtot = -396435.3324 BOND = 1360.4046 ANGLE = 3698.1238 DIHED = 5389.2357 1-4 NB = 1797.4353 1-4 EEL = 24379.0065 VDWAALS = 52475.8226 EELEC = -485535.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 195552.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318165.6869 EKtot = 77994.8923 EPtot = -396160.5791 BOND = 1398.4445 ANGLE = 3673.9879 DIHED = 5362.8266 1-4 NB = 1786.2297 1-4 EEL = 24399.1250 VDWAALS = 52505.0829 EELEC = -485286.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 195553.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318166.3405 EKtot = 77970.2974 EPtot = -396136.6379 BOND = 1354.5190 ANGLE = 3757.2426 DIHED = 5362.8160 1-4 NB = 1783.9506 1-4 EEL = 24335.8134 VDWAALS = 51977.9434 EELEC = -484708.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 195554.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318165.5987 EKtot = 78023.4660 EPtot = -396189.0647 BOND = 1397.8596 ANGLE = 3672.6484 DIHED = 5333.2550 1-4 NB = 1806.0760 1-4 EEL = 24425.5782 VDWAALS = 51991.6409 EELEC = -484816.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 195555.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318166.5338 EKtot = 78261.0955 EPtot = -396427.6292 BOND = 1330.0289 ANGLE = 3708.8279 DIHED = 5355.7743 1-4 NB = 1795.6014 1-4 EEL = 24330.0714 VDWAALS = 52377.1246 EELEC = -485325.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 195556.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318165.0322 EKtot = 78016.8023 EPtot = -396181.8345 BOND = 1432.5244 ANGLE = 3646.5089 DIHED = 5388.2860 1-4 NB = 1765.9868 1-4 EEL = 24398.7689 VDWAALS = 52694.0717 EELEC = -485507.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 195557.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -318164.3646 EKtot = 77578.8837 EPtot = -395743.2483 BOND = 1377.6490 ANGLE = 3681.7561 DIHED = 5344.7533 1-4 NB = 1773.9386 1-4 EEL = 24303.0945 VDWAALS = 52235.6798 EELEC = -484460.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 195558.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318165.0197 EKtot = 78109.5994 EPtot = -396274.6191 BOND = 1354.2383 ANGLE = 3671.5899 DIHED = 5410.6308 1-4 NB = 1782.4104 1-4 EEL = 24380.7142 VDWAALS = 51884.2736 EELEC = -484758.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 195559.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318166.4020 EKtot = 77953.9970 EPtot = -396120.3990 BOND = 1359.8934 ANGLE = 3656.4979 DIHED = 5369.9921 1-4 NB = 1784.1860 1-4 EEL = 24406.4504 VDWAALS = 52729.4780 EELEC = -485426.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 195560.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318164.5837 EKtot = 78024.6025 EPtot = -396189.1861 BOND = 1399.2547 ANGLE = 3659.8813 DIHED = 5356.2305 1-4 NB = 1800.6369 1-4 EEL = 24403.2909 VDWAALS = 52816.4574 EELEC = -485624.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 195561.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318165.5648 EKtot = 78199.4861 EPtot = -396365.0509 BOND = 1354.2286 ANGLE = 3680.4156 DIHED = 5355.6722 1-4 NB = 1789.5583 1-4 EEL = 24381.7465 VDWAALS = 53006.0822 EELEC = -485932.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 195562.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318166.4830 EKtot = 78072.8212 EPtot = -396239.3042 BOND = 1411.3958 ANGLE = 3659.1801 DIHED = 5410.1783 1-4 NB = 1797.5825 1-4 EEL = 24395.7105 VDWAALS = 52179.5213 EELEC = -485092.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 195563.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318165.9597 EKtot = 78050.9135 EPtot = -396216.8732 BOND = 1351.0202 ANGLE = 3688.2931 DIHED = 5382.8601 1-4 NB = 1793.3864 1-4 EEL = 24346.9097 VDWAALS = 52524.6943 EELEC = -485304.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 195564.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.4153 EKtot = 78113.2091 EPtot = -396279.6244 BOND = 1420.5150 ANGLE = 3627.5050 DIHED = 5373.7139 1-4 NB = 1764.9091 1-4 EEL = 24348.8093 VDWAALS = 52546.6382 EELEC = -485361.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 195565.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318165.3181 EKtot = 78128.5531 EPtot = -396293.8712 BOND = 1335.1508 ANGLE = 3648.8169 DIHED = 5388.4443 1-4 NB = 1790.7683 1-4 EEL = 24407.3370 VDWAALS = 52431.5859 EELEC = -485295.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 195566.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318166.7321 EKtot = 78130.3227 EPtot = -396297.0548 BOND = 1402.6086 ANGLE = 3674.4135 DIHED = 5333.5573 1-4 NB = 1766.7245 1-4 EEL = 24377.6142 VDWAALS = 52398.2754 EELEC = -485250.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 195567.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318166.2200 EKtot = 78225.7713 EPtot = -396391.9913 BOND = 1392.6787 ANGLE = 3670.7779 DIHED = 5379.8862 1-4 NB = 1786.3440 1-4 EEL = 24348.6315 VDWAALS = 52482.2197 EELEC = -485452.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 195568.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318166.6056 EKtot = 78249.6952 EPtot = -396416.3008 BOND = 1375.3575 ANGLE = 3689.6799 DIHED = 5372.6631 1-4 NB = 1771.9827 1-4 EEL = 24320.2352 VDWAALS = 52420.6168 EELEC = -485366.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 195569.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.7366 EKtot = 78116.9175 EPtot = -396283.6541 BOND = 1348.6830 ANGLE = 3716.7084 DIHED = 5375.1705 1-4 NB = 1808.8723 1-4 EEL = 24343.2184 VDWAALS = 52601.0937 EELEC = -485477.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 195570.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318167.0991 EKtot = 78301.4338 EPtot = -396468.5329 BOND = 1384.5200 ANGLE = 3758.7513 DIHED = 5379.9264 1-4 NB = 1799.5880 1-4 EEL = 24355.4781 VDWAALS = 52606.1678 EELEC = -485752.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 195571.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318166.3226 EKtot = 78122.5822 EPtot = -396288.9048 BOND = 1389.9841 ANGLE = 3739.7122 DIHED = 5372.0889 1-4 NB = 1798.5601 1-4 EEL = 24379.2534 VDWAALS = 52193.4099 EELEC = -485161.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 195572.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.5869 EKtot = 78056.7793 EPtot = -396223.3662 BOND = 1378.4330 ANGLE = 3679.3584 DIHED = 5351.1746 1-4 NB = 1795.4389 1-4 EEL = 24413.2014 VDWAALS = 52607.2691 EELEC = -485448.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 195573.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318165.1305 EKtot = 77958.4320 EPtot = -396123.5625 BOND = 1417.5646 ANGLE = 3751.0960 DIHED = 5342.7861 1-4 NB = 1789.0310 1-4 EEL = 24343.6867 VDWAALS = 52282.0580 EELEC = -485049.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 195574.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318167.0742 EKtot = 78185.5055 EPtot = -396352.5797 BOND = 1386.4885 ANGLE = 3738.0590 DIHED = 5366.4197 1-4 NB = 1785.9522 1-4 EEL = 24390.7961 VDWAALS = 52797.2136 EELEC = -485817.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 195575.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318164.5640 EKtot = 78164.8511 EPtot = -396329.4152 BOND = 1366.6568 ANGLE = 3687.7706 DIHED = 5351.0573 1-4 NB = 1801.2391 1-4 EEL = 24414.2809 VDWAALS = 52586.1682 EELEC = -485536.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 195576.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318166.8267 EKtot = 78500.0945 EPtot = -396666.9213 BOND = 1408.3226 ANGLE = 3692.8975 DIHED = 5405.8004 1-4 NB = 1757.4158 1-4 EEL = 24330.0632 VDWAALS = 52198.5178 EELEC = -485459.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9801E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 195577.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318166.0618 EKtot = 78027.6232 EPtot = -396193.6851 BOND = 1397.3698 ANGLE = 3613.2951 DIHED = 5388.3496 1-4 NB = 1790.3156 1-4 EEL = 24478.5652 VDWAALS = 52557.8211 EELEC = -485419.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 195578.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318166.8141 EKtot = 78409.5710 EPtot = -396576.3851 BOND = 1372.2229 ANGLE = 3701.7076 DIHED = 5395.2543 1-4 NB = 1782.3840 1-4 EEL = 24305.8413 VDWAALS = 52863.9249 EELEC = -485997.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 195579.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318166.6705 EKtot = 77935.6819 EPtot = -396102.3524 BOND = 1389.3364 ANGLE = 3659.1677 DIHED = 5409.4981 1-4 NB = 1781.1315 1-4 EEL = 24402.7739 VDWAALS = 52318.1563 EELEC = -485062.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 195580.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318166.0251 EKtot = 78130.3852 EPtot = -396296.4103 BOND = 1421.5810 ANGLE = 3726.6648 DIHED = 5347.3760 1-4 NB = 1770.0984 1-4 EEL = 24328.7571 VDWAALS = 52238.7506 EELEC = -485129.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 195581.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318167.4230 EKtot = 78244.2913 EPtot = -396411.7142 BOND = 1441.0614 ANGLE = 3700.8053 DIHED = 5389.2577 1-4 NB = 1772.8985 1-4 EEL = 24365.0540 VDWAALS = 52504.4191 EELEC = -485585.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 195582.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318167.1203 EKtot = 77937.0139 EPtot = -396104.1342 BOND = 1416.7510 ANGLE = 3715.0642 DIHED = 5384.2770 1-4 NB = 1765.2974 1-4 EEL = 24351.3963 VDWAALS = 52533.5483 EELEC = -485270.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 195583.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318167.4011 EKtot = 78204.1929 EPtot = -396371.5940 BOND = 1350.6763 ANGLE = 3746.1150 DIHED = 5342.8545 1-4 NB = 1794.0312 1-4 EEL = 24380.1410 VDWAALS = 52616.3404 EELEC = -485601.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 195584.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318165.3686 EKtot = 78062.5931 EPtot = -396227.9617 BOND = 1389.1907 ANGLE = 3702.5835 DIHED = 5395.1882 1-4 NB = 1781.3360 1-4 EEL = 24383.4954 VDWAALS = 52379.4867 EELEC = -485259.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 195585.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318164.7442 EKtot = 78268.6621 EPtot = -396433.4063 BOND = 1432.0859 ANGLE = 3715.5605 DIHED = 5389.8116 1-4 NB = 1790.4092 1-4 EEL = 24421.3434 VDWAALS = 52341.0924 EELEC = -485523.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 195586.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318167.6630 EKtot = 78340.5452 EPtot = -396508.2082 BOND = 1416.8294 ANGLE = 3812.1771 DIHED = 5395.6617 1-4 NB = 1752.4371 1-4 EEL = 24336.5992 VDWAALS = 52813.8519 EELEC = -486035.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 195587.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318166.3217 EKtot = 78054.6267 EPtot = -396220.9484 BOND = 1349.5151 ANGLE = 3719.2758 DIHED = 5381.6913 1-4 NB = 1840.9307 1-4 EEL = 24372.1257 VDWAALS = 52227.8120 EELEC = -485112.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 195588.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318167.0947 EKtot = 78015.9660 EPtot = -396183.0607 BOND = 1387.1671 ANGLE = 3763.3919 DIHED = 5370.0604 1-4 NB = 1806.9736 1-4 EEL = 24406.2136 VDWAALS = 52237.9961 EELEC = -485154.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 195589.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318165.9369 EKtot = 78136.6093 EPtot = -396302.5462 BOND = 1371.8398 ANGLE = 3796.5745 DIHED = 5381.8539 1-4 NB = 1789.4093 1-4 EEL = 24437.2431 VDWAALS = 52942.8244 EELEC = -486022.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 195590.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318167.1000 EKtot = 77824.5452 EPtot = -395991.6451 BOND = 1445.3851 ANGLE = 3788.6919 DIHED = 5391.3593 1-4 NB = 1784.1285 1-4 EEL = 24372.9997 VDWAALS = 52049.3007 EELEC = -484823.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 195591.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318166.8099 EKtot = 78052.3567 EPtot = -396219.1666 BOND = 1478.9846 ANGLE = 3774.8641 DIHED = 5386.7560 1-4 NB = 1795.0264 1-4 EEL = 24446.4326 VDWAALS = 52737.7361 EELEC = -485838.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 195592.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318166.4247 EKtot = 78281.3739 EPtot = -396447.7987 BOND = 1453.8910 ANGLE = 3740.1828 DIHED = 5393.9835 1-4 NB = 1766.1317 1-4 EEL = 24454.3006 VDWAALS = 52722.3721 EELEC = -485978.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 195593.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318166.1722 EKtot = 78188.2364 EPtot = -396354.4085 BOND = 1447.1196 ANGLE = 3742.2961 DIHED = 5400.6490 1-4 NB = 1780.3554 1-4 EEL = 24450.3716 VDWAALS = 52820.2915 EELEC = -485995.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 195594.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318165.1848 EKtot = 77886.9662 EPtot = -396052.1510 BOND = 1396.7345 ANGLE = 3714.8869 DIHED = 5408.3931 1-4 NB = 1803.7127 1-4 EEL = 24379.8208 VDWAALS = 51389.5470 EELEC = -484145.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 195595.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318165.8778 EKtot = 77892.5025 EPtot = -396058.3803 BOND = 1412.6319 ANGLE = 3746.9407 DIHED = 5430.6176 1-4 NB = 1790.7878 1-4 EEL = 24447.4933 VDWAALS = 52187.8565 EELEC = -485074.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 195596.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318166.6835 EKtot = 78283.7011 EPtot = -396450.3846 BOND = 1465.7757 ANGLE = 3665.8444 DIHED = 5387.9957 1-4 NB = 1775.0516 1-4 EEL = 24411.2152 VDWAALS = 52397.4164 EELEC = -485553.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 195597.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318167.7403 EKtot = 78108.9892 EPtot = -396276.7296 BOND = 1384.2738 ANGLE = 3675.2114 DIHED = 5372.7986 1-4 NB = 1788.4743 1-4 EEL = 24377.7098 VDWAALS = 52067.9920 EELEC = -484943.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 195598.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318165.6155 EKtot = 78099.2829 EPtot = -396264.8984 BOND = 1336.8963 ANGLE = 3698.9452 DIHED = 5355.1523 1-4 NB = 1794.0960 1-4 EEL = 24433.2592 VDWAALS = 52335.5857 EELEC = -485218.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 195599.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318165.9054 EKtot = 78278.6456 EPtot = -396444.5509 BOND = 1363.4885 ANGLE = 3689.1946 DIHED = 5394.0978 1-4 NB = 1770.5312 1-4 EEL = 24410.2305 VDWAALS = 53134.3334 EELEC = -486206.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 195600.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318165.9269 EKtot = 78027.7417 EPtot = -396193.6685 BOND = 1412.3662 ANGLE = 3629.8716 DIHED = 5387.3261 1-4 NB = 1817.9559 1-4 EEL = 24392.3369 VDWAALS = 52297.4290 EELEC = -485130.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 195601.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318167.5160 EKtot = 78227.1585 EPtot = -396394.6745 BOND = 1379.3081 ANGLE = 3656.4341 DIHED = 5377.5759 1-4 NB = 1791.1889 1-4 EEL = 24448.5695 VDWAALS = 52294.8920 EELEC = -485342.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 195602.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318165.3374 EKtot = 77851.4465 EPtot = -396016.7838 BOND = 1449.5264 ANGLE = 3662.1155 DIHED = 5361.7717 1-4 NB = 1792.0177 1-4 EEL = 24377.3437 VDWAALS = 52216.3608 EELEC = -484875.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 195603.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318167.5883 EKtot = 77792.7112 EPtot = -395960.2995 BOND = 1347.7899 ANGLE = 3734.6869 DIHED = 5436.4906 1-4 NB = 1808.3459 1-4 EEL = 24404.1334 VDWAALS = 51957.7683 EELEC = -484649.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 195604.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318165.7588 EKtot = 77940.5338 EPtot = -396106.2925 BOND = 1390.2453 ANGLE = 3771.6218 DIHED = 5381.8009 1-4 NB = 1773.3606 1-4 EEL = 24384.0018 VDWAALS = 52902.9122 EELEC = -485710.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 195605.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318166.2051 EKtot = 78104.3897 EPtot = -396270.5947 BOND = 1449.7257 ANGLE = 3764.1880 DIHED = 5411.1914 1-4 NB = 1772.5755 1-4 EEL = 24348.1565 VDWAALS = 52353.3109 EELEC = -485369.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 195606.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -318168.2621 EKtot = 78741.6841 EPtot = -396909.9461 BOND = 1355.7718 ANGLE = 3687.6356 DIHED = 5406.8508 1-4 NB = 1778.8587 1-4 EEL = 24437.9448 VDWAALS = 52825.7842 EELEC = -486402.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 195607.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318165.8414 EKtot = 77822.9185 EPtot = -395988.7599 BOND = 1439.4510 ANGLE = 3744.9886 DIHED = 5330.7765 1-4 NB = 1774.8831 1-4 EEL = 24422.8146 VDWAALS = 51816.8326 EELEC = -484518.5063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 195608.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318164.0738 EKtot = 77909.7963 EPtot = -396073.8701 BOND = 1438.3058 ANGLE = 3743.3437 DIHED = 5390.5515 1-4 NB = 1756.3361 1-4 EEL = 24371.8965 VDWAALS = 52091.2377 EELEC = -484865.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 195609.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318165.3791 EKtot = 78225.3584 EPtot = -396390.7375 BOND = 1405.6438 ANGLE = 3691.8389 DIHED = 5391.0023 1-4 NB = 1788.5848 1-4 EEL = 24466.0635 VDWAALS = 52985.6252 EELEC = -486119.4960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 195610.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318166.5557 EKtot = 77912.2949 EPtot = -396078.8507 BOND = 1378.2344 ANGLE = 3666.6477 DIHED = 5419.9748 1-4 NB = 1791.1375 1-4 EEL = 24365.9175 VDWAALS = 52434.6454 EELEC = -485135.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 195611.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318167.2456 EKtot = 78286.9723 EPtot = -396454.2179 BOND = 1413.9954 ANGLE = 3702.3057 DIHED = 5382.6043 1-4 NB = 1795.1916 1-4 EEL = 24384.2417 VDWAALS = 53089.5184 EELEC = -486222.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 195612.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318164.8064 EKtot = 78123.0669 EPtot = -396287.8734 BOND = 1390.5701 ANGLE = 3684.0052 DIHED = 5399.6314 1-4 NB = 1816.4422 1-4 EEL = 24382.6499 VDWAALS = 52525.2351 EELEC = -485486.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 195613.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318166.0332 EKtot = 78178.6343 EPtot = -396344.6675 BOND = 1449.1501 ANGLE = 3649.3516 DIHED = 5369.4141 1-4 NB = 1773.0158 1-4 EEL = 24412.7602 VDWAALS = 52154.8972 EELEC = -485153.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 195614.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318165.8783 EKtot = 78212.2477 EPtot = -396378.1260 BOND = 1388.7712 ANGLE = 3677.7042 DIHED = 5373.9195 1-4 NB = 1784.0700 1-4 EEL = 24349.9752 VDWAALS = 52294.9549 EELEC = -485247.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 195615.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318164.3312 EKtot = 77961.8481 EPtot = -396126.1793 BOND = 1418.9744 ANGLE = 3656.2758 DIHED = 5412.8982 1-4 NB = 1799.7985 1-4 EEL = 24431.0638 VDWAALS = 52663.1689 EELEC = -485508.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 195616.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318164.7220 EKtot = 77991.0425 EPtot = -396155.7645 BOND = 1420.9572 ANGLE = 3693.5902 DIHED = 5364.6675 1-4 NB = 1794.5799 1-4 EEL = 24444.1790 VDWAALS = 52652.3036 EELEC = -485526.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 195617.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.5687 EKtot = 78020.2131 EPtot = -396186.7819 BOND = 1356.6194 ANGLE = 3643.4906 DIHED = 5388.9829 1-4 NB = 1788.6381 1-4 EEL = 24395.7244 VDWAALS = 52265.8731 EELEC = -485026.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 195618.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318165.0420 EKtot = 78191.3955 EPtot = -396356.4375 BOND = 1454.7435 ANGLE = 3694.1289 DIHED = 5389.9980 1-4 NB = 1751.8881 1-4 EEL = 24351.8863 VDWAALS = 52119.4524 EELEC = -485118.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 195619.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.1452 EKtot = 78106.9653 EPtot = -396272.1105 BOND = 1381.0831 ANGLE = 3717.9390 DIHED = 5352.4811 1-4 NB = 1796.7175 1-4 EEL = 24344.3435 VDWAALS = 52175.3027 EELEC = -485039.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 195620.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318166.4403 EKtot = 77933.4903 EPtot = -396099.9306 BOND = 1390.6492 ANGLE = 3730.6161 DIHED = 5384.5241 1-4 NB = 1768.4533 1-4 EEL = 24399.9846 VDWAALS = 52571.9400 EELEC = -485346.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 195621.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318166.0345 EKtot = 77700.1007 EPtot = -395866.1352 BOND = 1428.6868 ANGLE = 3673.1726 DIHED = 5364.0050 1-4 NB = 1767.0641 1-4 EEL = 24376.5039 VDWAALS = 52274.0446 EELEC = -484749.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 195622.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318167.0680 EKtot = 78401.4543 EPtot = -396568.5223 BOND = 1403.7630 ANGLE = 3749.5701 DIHED = 5382.9125 1-4 NB = 1810.2366 1-4 EEL = 24393.6606 VDWAALS = 52998.2105 EELEC = -486306.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 195623.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.2370 EKtot = 78111.3694 EPtot = -396277.6064 BOND = 1450.7426 ANGLE = 3694.2228 DIHED = 5374.9102 1-4 NB = 1745.3890 1-4 EEL = 24309.7360 VDWAALS = 52559.7262 EELEC = -485412.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 195624.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318167.4340 EKtot = 78361.0502 EPtot = -396528.4842 BOND = 1417.6333 ANGLE = 3628.9466 DIHED = 5435.1762 1-4 NB = 1794.7508 1-4 EEL = 24337.5379 VDWAALS = 52653.6718 EELEC = -485796.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 195625.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318166.6768 EKtot = 78140.4790 EPtot = -396307.1558 BOND = 1312.2761 ANGLE = 3731.3571 DIHED = 5386.3684 1-4 NB = 1803.1936 1-4 EEL = 24424.1167 VDWAALS = 52478.3665 EELEC = -485442.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 195626.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318165.8270 EKtot = 77829.0213 EPtot = -395994.8483 BOND = 1423.1712 ANGLE = 3755.9938 DIHED = 5428.6633 1-4 NB = 1769.3983 1-4 EEL = 24343.4338 VDWAALS = 52252.5536 EELEC = -484968.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 195627.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318166.5717 EKtot = 78372.5770 EPtot = -396539.1487 BOND = 1389.7431 ANGLE = 3761.9052 DIHED = 5388.0949 1-4 NB = 1765.1437 1-4 EEL = 24316.5186 VDWAALS = 52050.6148 EELEC = -485211.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 195628.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318165.8967 EKtot = 78265.4655 EPtot = -396431.3622 BOND = 1353.4842 ANGLE = 3671.9649 DIHED = 5367.2879 1-4 NB = 1798.6834 1-4 EEL = 24386.1085 VDWAALS = 52321.5580 EELEC = -485330.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 195629.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318165.8513 EKtot = 78147.9831 EPtot = -396313.8343 BOND = 1415.4778 ANGLE = 3642.0722 DIHED = 5418.2460 1-4 NB = 1756.7018 1-4 EEL = 24312.5898 VDWAALS = 52569.6038 EELEC = -485428.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 195630.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318167.6176 EKtot = 78026.2940 EPtot = -396193.9116 BOND = 1397.5981 ANGLE = 3602.4442 DIHED = 5395.8883 1-4 NB = 1781.8645 1-4 EEL = 24365.7680 VDWAALS = 52351.9125 EELEC = -485089.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 195631.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318164.5013 EKtot = 77871.8896 EPtot = -396036.3910 BOND = 1405.0187 ANGLE = 3669.2198 DIHED = 5386.4278 1-4 NB = 1772.0925 1-4 EEL = 24309.4752 VDWAALS = 52532.8796 EELEC = -485111.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 195632.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318166.3669 EKtot = 78128.8900 EPtot = -396295.2570 BOND = 1391.4278 ANGLE = 3636.0268 DIHED = 5407.1800 1-4 NB = 1792.3874 1-4 EEL = 24329.1628 VDWAALS = 52233.3025 EELEC = -485084.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 195633.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318164.9274 EKtot = 77951.0118 EPtot = -396115.9392 BOND = 1413.6006 ANGLE = 3689.3441 DIHED = 5361.7123 1-4 NB = 1769.9211 1-4 EEL = 24372.9982 VDWAALS = 52185.1470 EELEC = -484908.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 195634.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318165.0308 EKtot = 78177.5014 EPtot = -396342.5322 BOND = 1419.4167 ANGLE = 3714.7759 DIHED = 5342.5922 1-4 NB = 1780.5853 1-4 EEL = 24282.2269 VDWAALS = 52923.7710 EELEC = -485805.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 195635.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318166.8739 EKtot = 77820.2383 EPtot = -395987.1122 BOND = 1362.3109 ANGLE = 3703.4600 DIHED = 5394.1177 1-4 NB = 1826.6381 1-4 EEL = 24386.7536 VDWAALS = 52169.5425 EELEC = -484829.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 195636.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318164.1817 EKtot = 77831.9671 EPtot = -395996.1488 BOND = 1389.2386 ANGLE = 3647.8297 DIHED = 5405.1035 1-4 NB = 1796.7049 1-4 EEL = 24395.4889 VDWAALS = 52522.8416 EELEC = -485153.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 195637.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318166.0344 EKtot = 77850.2699 EPtot = -396016.3043 BOND = 1415.7416 ANGLE = 3727.6560 DIHED = 5375.0233 1-4 NB = 1759.0384 1-4 EEL = 24331.2669 VDWAALS = 52118.4604 EELEC = -484743.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 195638.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.7210 EKtot = 78205.9637 EPtot = -396372.6847 BOND = 1400.1406 ANGLE = 3691.4534 DIHED = 5398.1200 1-4 NB = 1762.4767 1-4 EEL = 24331.9220 VDWAALS = 52256.6614 EELEC = -485213.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 195639.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318166.7233 EKtot = 78238.0705 EPtot = -396404.7938 BOND = 1376.9801 ANGLE = 3722.5452 DIHED = 5386.7923 1-4 NB = 1791.8698 1-4 EEL = 24412.3612 VDWAALS = 52599.5450 EELEC = -485694.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 195640.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318165.5263 EKtot = 77900.7988 EPtot = -396066.3251 BOND = 1377.4323 ANGLE = 3726.1999 DIHED = 5417.0469 1-4 NB = 1790.5355 1-4 EEL = 24377.1853 VDWAALS = 52843.3816 EELEC = -485598.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 195641.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318165.9976 EKtot = 78174.2835 EPtot = -396340.2811 BOND = 1397.9021 ANGLE = 3747.9859 DIHED = 5373.0763 1-4 NB = 1793.6350 1-4 EEL = 24419.6706 VDWAALS = 52766.4083 EELEC = -485838.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 195642.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318166.2891 EKtot = 78289.2243 EPtot = -396455.5134 BOND = 1347.3061 ANGLE = 3749.8971 DIHED = 5355.1234 1-4 NB = 1771.8091 1-4 EEL = 24372.5367 VDWAALS = 52159.7584 EELEC = -485211.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 195643.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318164.8839 EKtot = 77946.2548 EPtot = -396111.1387 BOND = 1359.3650 ANGLE = 3706.4866 DIHED = 5384.2817 1-4 NB = 1788.9268 1-4 EEL = 24411.7972 VDWAALS = 51737.5691 EELEC = -484499.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 195644.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318166.0119 EKtot = 77976.5684 EPtot = -396142.5803 BOND = 1359.9180 ANGLE = 3710.5016 DIHED = 5419.4260 1-4 NB = 1810.6406 1-4 EEL = 24432.6980 VDWAALS = 52554.8133 EELEC = -485430.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 195645.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.6730 EKtot = 78108.4371 EPtot = -396274.1101 BOND = 1408.3685 ANGLE = 3705.1307 DIHED = 5416.7337 1-4 NB = 1788.5419 1-4 EEL = 24403.7006 VDWAALS = 52826.2262 EELEC = -485822.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 195646.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318166.8314 EKtot = 78251.9827 EPtot = -396418.8140 BOND = 1390.0552 ANGLE = 3684.7661 DIHED = 5392.9588 1-4 NB = 1793.9609 1-4 EEL = 24358.4012 VDWAALS = 52276.5787 EELEC = -485315.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 195647.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318166.3339 EKtot = 78092.8669 EPtot = -396259.2008 BOND = 1331.5381 ANGLE = 3748.7317 DIHED = 5386.2458 1-4 NB = 1779.7546 1-4 EEL = 24470.6820 VDWAALS = 52408.2634 EELEC = -485384.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 195648.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318164.7936 EKtot = 78014.8020 EPtot = -396179.5956 BOND = 1418.4038 ANGLE = 3751.8871 DIHED = 5400.3545 1-4 NB = 1805.0887 1-4 EEL = 24401.7728 VDWAALS = 52524.4458 EELEC = -485481.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 195649.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318166.0116 EKtot = 77815.0517 EPtot = -395981.0633 BOND = 1429.0080 ANGLE = 3651.6086 DIHED = 5441.7381 1-4 NB = 1777.3863 1-4 EEL = 24352.5578 VDWAALS = 52898.6510 EELEC = -485532.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 195650.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.4711 EKtot = 78205.9501 EPtot = -396372.4212 BOND = 1390.7523 ANGLE = 3704.1105 DIHED = 5406.1600 1-4 NB = 1773.1552 1-4 EEL = 24328.8451 VDWAALS = 52214.3192 EELEC = -485189.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 195651.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318164.6250 EKtot = 77977.0135 EPtot = -396141.6385 BOND = 1381.6000 ANGLE = 3727.5436 DIHED = 5408.0300 1-4 NB = 1806.6841 1-4 EEL = 24350.8219 VDWAALS = 52178.9359 EELEC = -484995.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 195652.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318164.3408 EKtot = 77995.0809 EPtot = -396159.4216 BOND = 1392.0787 ANGLE = 3720.5750 DIHED = 5422.1343 1-4 NB = 1787.9580 1-4 EEL = 24376.0718 VDWAALS = 52051.0754 EELEC = -484909.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 195653.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318165.3836 EKtot = 78294.9037 EPtot = -396460.2873 BOND = 1354.2449 ANGLE = 3708.9611 DIHED = 5397.5706 1-4 NB = 1783.4268 1-4 EEL = 24413.9281 VDWAALS = 52723.6093 EELEC = -485842.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 195654.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318165.9830 EKtot = 78004.3397 EPtot = -396170.3227 BOND = 1345.7451 ANGLE = 3643.6606 DIHED = 5395.8397 1-4 NB = 1803.1193 1-4 EEL = 24386.5826 VDWAALS = 52127.7832 EELEC = -484873.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 195655.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318164.6495 EKtot = 78291.7959 EPtot = -396456.4454 BOND = 1386.6101 ANGLE = 3612.8957 DIHED = 5376.7148 1-4 NB = 1806.6448 1-4 EEL = 24468.5218 VDWAALS = 52461.6180 EELEC = -485569.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 195656.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318164.1979 EKtot = 77963.3583 EPtot = -396127.5562 BOND = 1351.7854 ANGLE = 3625.0802 DIHED = 5397.6049 1-4 NB = 1798.5492 1-4 EEL = 24392.1003 VDWAALS = 52877.6598 EELEC = -485570.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 195657.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.3249 EKtot = 78205.9750 EPtot = -396372.2999 BOND = 1403.9696 ANGLE = 3667.9925 DIHED = 5379.8778 1-4 NB = 1799.1919 1-4 EEL = 24323.1195 VDWAALS = 52768.2156 EELEC = -485714.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 195658.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.9501 EKtot = 78108.2088 EPtot = -396274.1590 BOND = 1388.7740 ANGLE = 3618.0280 DIHED = 5385.3985 1-4 NB = 1774.0263 1-4 EEL = 24354.2384 VDWAALS = 51981.0808 EELEC = -484775.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 195659.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.5642 EKtot = 77992.4832 EPtot = -396159.0474 BOND = 1345.6619 ANGLE = 3597.3292 DIHED = 5361.7464 1-4 NB = 1798.9474 1-4 EEL = 24453.4632 VDWAALS = 52408.4114 EELEC = -485124.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 195660.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318165.4372 EKtot = 78278.3833 EPtot = -396443.8205 BOND = 1369.7919 ANGLE = 3663.8422 DIHED = 5401.1515 1-4 NB = 1808.9584 1-4 EEL = 24490.2298 VDWAALS = 52688.9780 EELEC = -485866.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 195661.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318165.0440 EKtot = 78157.6435 EPtot = -396322.6875 BOND = 1402.3081 ANGLE = 3605.1079 DIHED = 5399.7103 1-4 NB = 1784.7249 1-4 EEL = 24373.7560 VDWAALS = 52050.3316 EELEC = -484938.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 195662.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318164.2295 EKtot = 77763.7424 EPtot = -395927.9718 BOND = 1390.1260 ANGLE = 3639.3602 DIHED = 5385.0449 1-4 NB = 1759.9380 1-4 EEL = 24302.2900 VDWAALS = 52474.5646 EELEC = -484879.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 195663.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318165.3208 EKtot = 77963.0944 EPtot = -396128.4152 BOND = 1334.7653 ANGLE = 3723.8049 DIHED = 5370.2146 1-4 NB = 1802.6114 1-4 EEL = 24425.2115 VDWAALS = 52587.8290 EELEC = -485372.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 195664.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318164.2131 EKtot = 77837.6072 EPtot = -396001.8203 BOND = 1399.5999 ANGLE = 3657.6861 DIHED = 5383.3816 1-4 NB = 1769.3844 1-4 EEL = 24355.5344 VDWAALS = 52460.9933 EELEC = -485028.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 195665.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318164.6028 EKtot = 77866.1037 EPtot = -396030.7065 BOND = 1382.8275 ANGLE = 3691.2302 DIHED = 5409.7356 1-4 NB = 1762.0426 1-4 EEL = 24371.5654 VDWAALS = 51954.6893 EELEC = -484602.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 195666.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318164.5273 EKtot = 77900.2100 EPtot = -396064.7374 BOND = 1345.8662 ANGLE = 3709.7390 DIHED = 5405.4338 1-4 NB = 1807.7973 1-4 EEL = 24400.1481 VDWAALS = 52396.6737 EELEC = -485130.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 195667.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318167.3301 EKtot = 78388.4009 EPtot = -396555.7310 BOND = 1352.5382 ANGLE = 3709.6433 DIHED = 5388.9435 1-4 NB = 1794.1484 1-4 EEL = 24301.8364 VDWAALS = 52577.9999 EELEC = -485680.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 195668.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318165.2362 EKtot = 78058.4837 EPtot = -396223.7199 BOND = 1380.9222 ANGLE = 3741.0406 DIHED = 5396.6741 1-4 NB = 1793.1166 1-4 EEL = 24401.9573 VDWAALS = 52209.4266 EELEC = -485146.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 195669.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318166.7701 EKtot = 77893.3469 EPtot = -396060.1170 BOND = 1415.1893 ANGLE = 3686.4642 DIHED = 5378.1527 1-4 NB = 1813.3571 1-4 EEL = 24432.8670 VDWAALS = 52559.5747 EELEC = -485345.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 195670.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318167.2740 EKtot = 78187.9133 EPtot = -396355.1873 BOND = 1395.5595 ANGLE = 3501.1760 DIHED = 5399.2892 1-4 NB = 1801.4204 1-4 EEL = 24443.3043 VDWAALS = 52294.8993 EELEC = -485190.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 195671.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318165.6572 EKtot = 78050.7725 EPtot = -396216.4297 BOND = 1412.1159 ANGLE = 3630.3156 DIHED = 5390.3816 1-4 NB = 1793.9196 1-4 EEL = 24431.3029 VDWAALS = 52950.3457 EELEC = -485824.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 195672.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318168.1296 EKtot = 78372.9408 EPtot = -396541.0704 BOND = 1378.3502 ANGLE = 3585.9458 DIHED = 5337.9046 1-4 NB = 1803.1740 1-4 EEL = 24389.4303 VDWAALS = 52666.6219 EELEC = -485702.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 195673.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318165.1244 EKtot = 78113.5392 EPtot = -396278.6636 BOND = 1357.6083 ANGLE = 3636.3710 DIHED = 5385.5244 1-4 NB = 1802.2887 1-4 EEL = 24345.3392 VDWAALS = 52632.9926 EELEC = -485438.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 195674.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318164.3291 EKtot = 77879.5911 EPtot = -396043.9202 BOND = 1377.9230 ANGLE = 3667.2419 DIHED = 5453.1169 1-4 NB = 1778.7081 1-4 EEL = 24328.4709 VDWAALS = 52257.9603 EELEC = -484907.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 195675.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318164.4378 EKtot = 78114.8966 EPtot = -396279.3345 BOND = 1356.9315 ANGLE = 3698.9411 DIHED = 5391.0783 1-4 NB = 1774.7191 1-4 EEL = 24422.2313 VDWAALS = 52924.7644 EELEC = -485848.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 195676.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318165.8727 EKtot = 78093.2615 EPtot = -396259.1341 BOND = 1392.8183 ANGLE = 3672.2884 DIHED = 5372.5829 1-4 NB = 1766.7646 1-4 EEL = 24408.1307 VDWAALS = 52215.1587 EELEC = -485086.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 195677.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318162.1227 EKtot = 77675.3566 EPtot = -395837.4793 BOND = 1400.5331 ANGLE = 3777.0315 DIHED = 5393.6077 1-4 NB = 1746.8704 1-4 EEL = 24310.6221 VDWAALS = 52250.7844 EELEC = -484716.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 195678.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318165.7646 EKtot = 77946.8423 EPtot = -396112.6070 BOND = 1364.7207 ANGLE = 3702.2721 DIHED = 5395.2109 1-4 NB = 1790.6784 1-4 EEL = 24425.0028 VDWAALS = 52220.6944 EELEC = -485011.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 195679.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318165.8536 EKtot = 78179.3275 EPtot = -396345.1811 BOND = 1390.9960 ANGLE = 3688.9174 DIHED = 5378.1911 1-4 NB = 1780.7021 1-4 EEL = 24366.3219 VDWAALS = 52515.1770 EELEC = -485465.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 195680.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318166.3186 EKtot = 78209.3193 EPtot = -396375.6379 BOND = 1367.6841 ANGLE = 3637.6292 DIHED = 5410.1381 1-4 NB = 1757.8360 1-4 EEL = 24405.4567 VDWAALS = 52106.9372 EELEC = -485061.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 195681.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318165.2977 EKtot = 78031.7197 EPtot = -396197.0173 BOND = 1354.8679 ANGLE = 3670.4987 DIHED = 5383.8676 1-4 NB = 1762.1833 1-4 EEL = 24359.4349 VDWAALS = 53193.6128 EELEC = -485921.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 195682.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318164.3267 EKtot = 77887.2360 EPtot = -396051.5627 BOND = 1384.2682 ANGLE = 3681.4816 DIHED = 5409.3405 1-4 NB = 1777.8264 1-4 EEL = 24391.4802 VDWAALS = 52321.4098 EELEC = -485017.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 195683.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.1649 EKtot = 77993.7767 EPtot = -396159.9416 BOND = 1390.3067 ANGLE = 3707.2859 DIHED = 5326.9442 1-4 NB = 1811.1205 1-4 EEL = 24331.5852 VDWAALS = 51816.5127 EELEC = -484543.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 195684.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318165.6472 EKtot = 77794.6726 EPtot = -395960.3197 BOND = 1361.9646 ANGLE = 3646.2528 DIHED = 5370.7877 1-4 NB = 1792.3561 1-4 EEL = 24411.8925 VDWAALS = 52311.3636 EELEC = -484854.9372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 195685.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318165.9865 EKtot = 78002.2150 EPtot = -396168.2015 BOND = 1351.4968 ANGLE = 3717.9259 DIHED = 5422.1057 1-4 NB = 1774.1449 1-4 EEL = 24388.1272 VDWAALS = 51981.9916 EELEC = -484803.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 195686.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318164.4887 EKtot = 78081.3661 EPtot = -396245.8548 BOND = 1403.8710 ANGLE = 3713.4917 DIHED = 5407.8702 1-4 NB = 1761.4246 1-4 EEL = 24351.7148 VDWAALS = 52489.6919 EELEC = -485373.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 195687.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318164.2755 EKtot = 78153.4577 EPtot = -396317.7333 BOND = 1328.0632 ANGLE = 3753.6589 DIHED = 5406.7542 1-4 NB = 1788.5548 1-4 EEL = 24368.7067 VDWAALS = 52547.5286 EELEC = -485510.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 195688.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318166.5453 EKtot = 78319.2574 EPtot = -396485.8027 BOND = 1382.0034 ANGLE = 3596.2131 DIHED = 5344.8495 1-4 NB = 1787.0997 1-4 EEL = 24375.7860 VDWAALS = 52602.5891 EELEC = -485574.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 195689.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318167.6689 EKtot = 77976.4583 EPtot = -396144.1272 BOND = 1339.4951 ANGLE = 3689.5817 DIHED = 5430.6193 1-4 NB = 1805.9200 1-4 EEL = 24432.8404 VDWAALS = 52248.9903 EELEC = -485091.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 195690.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318165.1256 EKtot = 78101.8906 EPtot = -396267.0162 BOND = 1414.5648 ANGLE = 3746.1995 DIHED = 5396.2147 1-4 NB = 1793.8971 1-4 EEL = 24360.5369 VDWAALS = 52589.7718 EELEC = -485568.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 195691.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318166.2564 EKtot = 78112.1602 EPtot = -396278.4166 BOND = 1374.5579 ANGLE = 3718.9669 DIHED = 5374.2442 1-4 NB = 1803.2934 1-4 EEL = 24456.4068 VDWAALS = 52262.1007 EELEC = -485267.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 195692.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318167.0223 EKtot = 77954.2597 EPtot = -396121.2820 BOND = 1395.4305 ANGLE = 3699.9960 DIHED = 5388.4197 1-4 NB = 1790.2684 1-4 EEL = 24403.6949 VDWAALS = 52464.4115 EELEC = -485263.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 195693.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318166.0944 EKtot = 78107.2475 EPtot = -396273.3419 BOND = 1390.0285 ANGLE = 3681.5154 DIHED = 5394.2606 1-4 NB = 1796.5661 1-4 EEL = 24398.0215 VDWAALS = 52314.1085 EELEC = -485247.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 195694.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318168.5515 EKtot = 78386.5273 EPtot = -396555.0788 BOND = 1449.3579 ANGLE = 3662.4973 DIHED = 5425.2702 1-4 NB = 1777.1508 1-4 EEL = 24383.2437 VDWAALS = 51881.2713 EELEC = -485133.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 195695.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318167.2071 EKtot = 78229.7765 EPtot = -396396.9835 BOND = 1438.8518 ANGLE = 3643.1502 DIHED = 5368.3378 1-4 NB = 1773.7658 1-4 EEL = 24362.4155 VDWAALS = 52270.9663 EELEC = -485254.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 195696.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318165.7547 EKtot = 78088.1445 EPtot = -396253.8992 BOND = 1423.2472 ANGLE = 3659.9638 DIHED = 5403.2807 1-4 NB = 1776.9593 1-4 EEL = 24428.0394 VDWAALS = 51954.9712 EELEC = -484900.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 195697.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318167.5215 EKtot = 78204.8537 EPtot = -396372.3752 BOND = 1431.2435 ANGLE = 3692.3746 DIHED = 5432.4722 1-4 NB = 1800.5386 1-4 EEL = 24444.4322 VDWAALS = 52552.8587 EELEC = -485726.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 195698.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318166.3785 EKtot = 77918.8663 EPtot = -396085.2448 BOND = 1369.0192 ANGLE = 3722.6420 DIHED = 5428.6304 1-4 NB = 1793.5225 1-4 EEL = 24386.3997 VDWAALS = 52479.5635 EELEC = -485265.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 195699.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318165.8111 EKtot = 78400.0821 EPtot = -396565.8933 BOND = 1391.5129 ANGLE = 3646.3313 DIHED = 5417.7801 1-4 NB = 1813.0869 1-4 EEL = 24417.2930 VDWAALS = 52981.4091 EELEC = -486233.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 195700.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318165.5408 EKtot = 78167.0442 EPtot = -396332.5849 BOND = 1435.3609 ANGLE = 3707.7529 DIHED = 5428.8339 1-4 NB = 1791.2044 1-4 EEL = 24372.0994 VDWAALS = 52472.0017 EELEC = -485539.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 195701.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318165.8975 EKtot = 77844.8312 EPtot = -396010.7287 BOND = 1421.1512 ANGLE = 3775.2815 DIHED = 5448.1765 1-4 NB = 1783.1013 1-4 EEL = 24405.2770 VDWAALS = 52471.1393 EELEC = -485314.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 195702.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318166.4394 EKtot = 78066.7581 EPtot = -396233.1975 BOND = 1392.5602 ANGLE = 3694.1562 DIHED = 5417.1778 1-4 NB = 1762.0458 1-4 EEL = 24382.7391 VDWAALS = 52898.4395 EELEC = -485780.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 195703.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318166.2884 EKtot = 78555.2924 EPtot = -396721.5808 BOND = 1379.2836 ANGLE = 3707.0018 DIHED = 5398.6968 1-4 NB = 1817.3012 1-4 EEL = 24434.7307 VDWAALS = 52771.2398 EELEC = -486229.8348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 195704.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318165.8110 EKtot = 77762.9174 EPtot = -395928.7284 BOND = 1404.9511 ANGLE = 3702.0066 DIHED = 5427.3855 1-4 NB = 1759.5163 1-4 EEL = 24383.6342 VDWAALS = 52643.2492 EELEC = -485249.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 195705.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318166.5237 EKtot = 78114.1060 EPtot = -396280.6298 BOND = 1401.7166 ANGLE = 3697.4580 DIHED = 5446.7173 1-4 NB = 1780.2935 1-4 EEL = 24392.8421 VDWAALS = 52820.8013 EELEC = -485820.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 195706.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318167.3468 EKtot = 78021.5676 EPtot = -396188.9144 BOND = 1342.7847 ANGLE = 3704.4627 DIHED = 5404.7683 1-4 NB = 1788.0446 1-4 EEL = 24361.9892 VDWAALS = 52287.5559 EELEC = -485078.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 195707.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318165.8915 EKtot = 78154.0338 EPtot = -396319.9253 BOND = 1389.0729 ANGLE = 3710.2329 DIHED = 5383.9283 1-4 NB = 1784.3808 1-4 EEL = 24419.3655 VDWAALS = 52392.7312 EELEC = -485399.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 195708.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318166.5305 EKtot = 78418.6028 EPtot = -396585.1334 BOND = 1367.0888 ANGLE = 3706.6190 DIHED = 5361.4328 1-4 NB = 1784.6935 1-4 EEL = 24462.3016 VDWAALS = 52492.5060 EELEC = -485759.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 195709.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318166.8129 EKtot = 78018.0815 EPtot = -396184.8944 BOND = 1397.6093 ANGLE = 3754.5781 DIHED = 5441.3031 1-4 NB = 1799.2321 1-4 EEL = 24433.7341 VDWAALS = 52356.4191 EELEC = -485367.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 195710.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318165.1433 EKtot = 78144.4313 EPtot = -396309.5745 BOND = 1398.0258 ANGLE = 3658.9556 DIHED = 5431.0491 1-4 NB = 1807.7651 1-4 EEL = 24352.6063 VDWAALS = 52028.7735 EELEC = -484986.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 195711.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318164.5691 EKtot = 77809.4210 EPtot = -395973.9901 BOND = 1434.8119 ANGLE = 3693.9330 DIHED = 5388.7984 1-4 NB = 1806.5363 1-4 EEL = 24404.2155 VDWAALS = 52969.7845 EELEC = -485672.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 195712.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318167.0930 EKtot = 77886.9475 EPtot = -396054.0405 BOND = 1433.0869 ANGLE = 3672.6871 DIHED = 5428.4979 1-4 NB = 1795.7739 1-4 EEL = 24444.9720 VDWAALS = 52761.8468 EELEC = -485590.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 195713.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318164.8383 EKtot = 78069.9428 EPtot = -396234.7811 BOND = 1418.7691 ANGLE = 3739.7384 DIHED = 5422.8976 1-4 NB = 1795.8443 1-4 EEL = 24472.5175 VDWAALS = 52737.7611 EELEC = -485822.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 195714.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318165.8519 EKtot = 78152.8322 EPtot = -396318.6842 BOND = 1412.4499 ANGLE = 3710.7905 DIHED = 5431.4310 1-4 NB = 1767.9628 1-4 EEL = 24424.8695 VDWAALS = 52945.2434 EELEC = -486011.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 195715.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318165.6877 EKtot = 78215.6370 EPtot = -396381.3247 BOND = 1477.4427 ANGLE = 3678.1265 DIHED = 5376.4018 1-4 NB = 1783.3188 1-4 EEL = 24431.5139 VDWAALS = 52399.1250 EELEC = -485527.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 195716.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318165.8354 EKtot = 78193.4737 EPtot = -396359.3091 BOND = 1370.4842 ANGLE = 3774.0629 DIHED = 5390.1203 1-4 NB = 1795.1204 1-4 EEL = 24389.0098 VDWAALS = 52305.2704 EELEC = -485383.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 195717.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318167.7027 EKtot = 78471.2345 EPtot = -396638.9372 BOND = 1415.6931 ANGLE = 3682.6754 DIHED = 5463.5447 1-4 NB = 1778.7537 1-4 EEL = 24377.6712 VDWAALS = 52528.0722 EELEC = -485885.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 195718.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318166.0342 EKtot = 78075.8323 EPtot = -396241.8665 BOND = 1419.0357 ANGLE = 3717.0667 DIHED = 5364.2183 1-4 NB = 1776.2535 1-4 EEL = 24398.1097 VDWAALS = 52259.6691 EELEC = -485176.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 195719.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318166.3900 EKtot = 77944.5784 EPtot = -396110.9684 BOND = 1365.3586 ANGLE = 3805.7501 DIHED = 5454.5427 1-4 NB = 1803.0447 1-4 EEL = 24435.9309 VDWAALS = 52505.2756 EELEC = -485480.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 195720.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318165.3288 EKtot = 78055.7771 EPtot = -396221.1059 BOND = 1445.9196 ANGLE = 3738.8973 DIHED = 5425.8862 1-4 NB = 1792.2572 1-4 EEL = 24397.0474 VDWAALS = 52878.7136 EELEC = -485899.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 195721.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318165.3785 EKtot = 78191.6443 EPtot = -396357.0228 BOND = 1358.1963 ANGLE = 3672.5123 DIHED = 5426.8501 1-4 NB = 1828.2028 1-4 EEL = 24390.9536 VDWAALS = 52855.6591 EELEC = -485889.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 195722.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318163.9720 EKtot = 78284.4098 EPtot = -396448.3817 BOND = 1394.4170 ANGLE = 3766.5456 DIHED = 5440.0542 1-4 NB = 1761.8818 1-4 EEL = 24360.4048 VDWAALS = 52481.4096 EELEC = -485653.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 195723.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318164.9080 EKtot = 78209.1950 EPtot = -396374.1030 BOND = 1361.2107 ANGLE = 3692.2969 DIHED = 5442.3902 1-4 NB = 1776.5763 1-4 EEL = 24396.0934 VDWAALS = 52665.3988 EELEC = -485708.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 195724.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318165.4273 EKtot = 78081.4862 EPtot = -396246.9134 BOND = 1427.5753 ANGLE = 3737.1387 DIHED = 5453.8533 1-4 NB = 1768.8546 1-4 EEL = 24361.7168 VDWAALS = 52360.4001 EELEC = -485356.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 195725.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318165.0635 EKtot = 77808.2386 EPtot = -395973.3021 BOND = 1384.9292 ANGLE = 3737.6979 DIHED = 5404.3156 1-4 NB = 1779.4784 1-4 EEL = 24410.1776 VDWAALS = 52469.2612 EELEC = -485159.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 195726.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318165.7386 EKtot = 77993.0922 EPtot = -396158.8308 BOND = 1335.8564 ANGLE = 3772.3877 DIHED = 5393.6265 1-4 NB = 1805.0336 1-4 EEL = 24454.1870 VDWAALS = 52255.0968 EELEC = -485175.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 195727.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318165.2426 EKtot = 78462.2164 EPtot = -396627.4590 BOND = 1431.4908 ANGLE = 3713.6607 DIHED = 5387.6877 1-4 NB = 1789.1799 1-4 EEL = 24377.4562 VDWAALS = 52898.7838 EELEC = -486225.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 195728.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318166.7737 EKtot = 78252.4355 EPtot = -396419.2092 BOND = 1348.4250 ANGLE = 3695.1335 DIHED = 5384.3747 1-4 NB = 1790.0504 1-4 EEL = 24437.7666 VDWAALS = 52368.1423 EELEC = -485443.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 195729.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318164.6881 EKtot = 78164.5279 EPtot = -396329.2161 BOND = 1390.9103 ANGLE = 3678.8125 DIHED = 5422.1181 1-4 NB = 1798.9235 1-4 EEL = 24342.5736 VDWAALS = 52672.9991 EELEC = -485635.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 195730.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318166.3964 EKtot = 78021.5043 EPtot = -396187.9007 BOND = 1405.7166 ANGLE = 3687.9786 DIHED = 5415.6667 1-4 NB = 1777.2242 1-4 EEL = 24380.8387 VDWAALS = 53024.5039 EELEC = -485879.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 195731.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318165.1614 EKtot = 78193.1762 EPtot = -396358.3376 BOND = 1442.2546 ANGLE = 3776.3806 DIHED = 5411.6001 1-4 NB = 1787.0983 1-4 EEL = 24398.6815 VDWAALS = 52837.8491 EELEC = -486012.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 195732.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318165.1977 EKtot = 77884.4281 EPtot = -396049.6258 BOND = 1403.7707 ANGLE = 3710.1027 DIHED = 5425.9388 1-4 NB = 1803.0791 1-4 EEL = 24387.3694 VDWAALS = 52681.5557 EELEC = -485461.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 195733.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318166.4244 EKtot = 78296.0781 EPtot = -396462.5026 BOND = 1376.2521 ANGLE = 3774.3347 DIHED = 5413.9146 1-4 NB = 1780.6354 1-4 EEL = 24383.7684 VDWAALS = 52156.1580 EELEC = -485347.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 195734.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318165.4866 EKtot = 78260.2507 EPtot = -396425.7373 BOND = 1408.4406 ANGLE = 3721.6980 DIHED = 5375.0834 1-4 NB = 1780.0572 1-4 EEL = 24380.8393 VDWAALS = 52328.4483 EELEC = -485420.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 195735.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318166.2066 EKtot = 78273.6896 EPtot = -396439.8962 BOND = 1399.5526 ANGLE = 3716.2946 DIHED = 5393.7791 1-4 NB = 1791.1944 1-4 EEL = 24371.7663 VDWAALS = 52313.1220 EELEC = -485425.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 195736.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318164.7808 EKtot = 78157.4560 EPtot = -396322.2368 BOND = 1423.2829 ANGLE = 3665.1074 DIHED = 5393.5655 1-4 NB = 1806.5434 1-4 EEL = 24462.3294 VDWAALS = 52711.3865 EELEC = -485784.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 195737.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318166.2838 EKtot = 78232.6647 EPtot = -396398.9484 BOND = 1403.5988 ANGLE = 3672.9001 DIHED = 5417.3363 1-4 NB = 1780.7098 1-4 EEL = 24324.3925 VDWAALS = 52201.0051 EELEC = -485198.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 195738.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318164.5316 EKtot = 77925.3643 EPtot = -396089.8959 BOND = 1425.8971 ANGLE = 3731.7661 DIHED = 5395.2847 1-4 NB = 1789.0024 1-4 EEL = 24408.9455 VDWAALS = 53029.2224 EELEC = -485870.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 195739.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318165.6689 EKtot = 78203.9484 EPtot = -396369.6173 BOND = 1412.1044 ANGLE = 3711.3140 DIHED = 5395.6360 1-4 NB = 1781.8847 1-4 EEL = 24404.1479 VDWAALS = 52394.2816 EELEC = -485468.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 195740.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318167.2364 EKtot = 78382.4913 EPtot = -396549.7277 BOND = 1353.4315 ANGLE = 3733.6332 DIHED = 5441.7139 1-4 NB = 1794.7250 1-4 EEL = 24355.9137 VDWAALS = 52598.3129 EELEC = -485827.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 195741.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318168.1068 EKtot = 78555.7828 EPtot = -396723.8897 BOND = 1370.2982 ANGLE = 3677.2997 DIHED = 5374.0525 1-4 NB = 1801.8770 1-4 EEL = 24403.0375 VDWAALS = 52474.2448 EELEC = -485824.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 195742.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318165.4515 EKtot = 78145.6754 EPtot = -396311.1269 BOND = 1396.5345 ANGLE = 3814.4424 DIHED = 5422.6187 1-4 NB = 1782.2558 1-4 EEL = 24370.2265 VDWAALS = 52562.8042 EELEC = -485660.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 195743.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318165.7593 EKtot = 77995.0147 EPtot = -396160.7740 BOND = 1433.4388 ANGLE = 3684.9164 DIHED = 5409.7597 1-4 NB = 1815.0583 1-4 EEL = 24461.2336 VDWAALS = 52139.5281 EELEC = -485104.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 195744.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318168.3794 EKtot = 78406.8107 EPtot = -396575.1901 BOND = 1401.9277 ANGLE = 3619.1112 DIHED = 5407.4391 1-4 NB = 1795.5747 1-4 EEL = 24470.4136 VDWAALS = 52688.8761 EELEC = -485958.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 195745.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318165.2004 EKtot = 77940.7916 EPtot = -396105.9921 BOND = 1367.3211 ANGLE = 3776.9577 DIHED = 5415.7343 1-4 NB = 1794.1364 1-4 EEL = 24371.7763 VDWAALS = 52362.8534 EELEC = -485194.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 195746.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318165.9981 EKtot = 78088.6834 EPtot = -396254.6815 BOND = 1379.6110 ANGLE = 3694.7096 DIHED = 5390.0027 1-4 NB = 1796.8270 1-4 EEL = 24391.4056 VDWAALS = 52393.9428 EELEC = -485301.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 195747.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318165.8289 EKtot = 78018.3784 EPtot = -396184.2073 BOND = 1405.8446 ANGLE = 3698.7972 DIHED = 5395.3327 1-4 NB = 1816.3516 1-4 EEL = 24467.7888 VDWAALS = 52079.8409 EELEC = -485048.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 195748.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318165.0403 EKtot = 78278.1133 EPtot = -396443.1536 BOND = 1440.0265 ANGLE = 3662.7929 DIHED = 5411.2827 1-4 NB = 1790.8419 1-4 EEL = 24380.9136 VDWAALS = 52872.5515 EELEC = -486001.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 195749.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318166.5433 EKtot = 78081.5158 EPtot = -396248.0590 BOND = 1366.6363 ANGLE = 3707.2475 DIHED = 5378.3184 1-4 NB = 1806.8125 1-4 EEL = 24434.4707 VDWAALS = 52134.8414 EELEC = -485076.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 195750.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318166.2962 EKtot = 78178.8525 EPtot = -396345.1487 BOND = 1396.8270 ANGLE = 3620.6590 DIHED = 5377.7887 1-4 NB = 1808.0219 1-4 EEL = 24416.7007 VDWAALS = 52626.4852 EELEC = -485591.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 195751.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318166.4278 EKtot = 78029.1920 EPtot = -396195.6199 BOND = 1414.0073 ANGLE = 3673.8623 DIHED = 5394.8778 1-4 NB = 1796.0806 1-4 EEL = 24357.8406 VDWAALS = 52314.8135 EELEC = -485147.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 195752.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318165.7145 EKtot = 77792.2793 EPtot = -395957.9938 BOND = 1394.0575 ANGLE = 3660.9768 DIHED = 5415.2721 1-4 NB = 1803.7675 1-4 EEL = 24427.8938 VDWAALS = 52292.7272 EELEC = -484952.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 195753.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.6708 EKtot = 78182.9594 EPtot = -396349.6302 BOND = 1315.8765 ANGLE = 3724.1478 DIHED = 5397.7389 1-4 NB = 1807.6063 1-4 EEL = 24437.0707 VDWAALS = 52554.2439 EELEC = -485586.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 195754.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318165.5848 EKtot = 78028.2752 EPtot = -396193.8601 BOND = 1396.4070 ANGLE = 3707.0511 DIHED = 5411.5590 1-4 NB = 1783.8193 1-4 EEL = 24478.3614 VDWAALS = 52430.0240 EELEC = -485401.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 195755.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318165.7769 EKtot = 77894.9865 EPtot = -396060.7634 BOND = 1399.3847 ANGLE = 3695.9839 DIHED = 5384.2532 1-4 NB = 1778.4833 1-4 EEL = 24392.7982 VDWAALS = 52049.0088 EELEC = -484760.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 195756.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318166.3717 EKtot = 78063.0461 EPtot = -396229.4178 BOND = 1371.9965 ANGLE = 3644.3437 DIHED = 5346.7423 1-4 NB = 1798.4493 1-4 EEL = 24446.8255 VDWAALS = 51932.8214 EELEC = -484770.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 195757.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318166.9344 EKtot = 78327.7705 EPtot = -396494.7050 BOND = 1405.7101 ANGLE = 3676.5678 DIHED = 5368.5057 1-4 NB = 1794.6426 1-4 EEL = 24397.4049 VDWAALS = 52255.0357 EELEC = -485392.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 195758.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318165.7913 EKtot = 77893.7927 EPtot = -396059.5840 BOND = 1379.1280 ANGLE = 3652.6026 DIHED = 5402.9829 1-4 NB = 1798.7545 1-4 EEL = 24433.5078 VDWAALS = 52350.0371 EELEC = -485076.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 195759.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318166.0939 EKtot = 77831.3336 EPtot = -395997.4276 BOND = 1349.0038 ANGLE = 3727.8461 DIHED = 5463.6510 1-4 NB = 1763.9099 1-4 EEL = 24359.7153 VDWAALS = 52571.0402 EELEC = -485232.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 195760.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318167.1272 EKtot = 78288.0611 EPtot = -396455.1883 BOND = 1364.5170 ANGLE = 3612.0125 DIHED = 5405.4927 1-4 NB = 1827.5928 1-4 EEL = 24395.8373 VDWAALS = 52504.4518 EELEC = -485565.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 195761.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318165.7144 EKtot = 78310.0344 EPtot = -396475.7488 BOND = 1389.8353 ANGLE = 3657.9361 DIHED = 5392.5456 1-4 NB = 1805.1729 1-4 EEL = 24391.3264 VDWAALS = 52419.2045 EELEC = -485531.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 195762.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318166.0175 EKtot = 78231.0317 EPtot = -396397.0491 BOND = 1367.0328 ANGLE = 3693.3853 DIHED = 5355.4116 1-4 NB = 1806.1510 1-4 EEL = 24413.0617 VDWAALS = 52398.5541 EELEC = -485430.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 195763.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318167.2089 EKtot = 78019.3944 EPtot = -396186.6033 BOND = 1367.1108 ANGLE = 3611.9532 DIHED = 5404.7430 1-4 NB = 1803.5914 1-4 EEL = 24417.4214 VDWAALS = 52352.9727 EELEC = -485144.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 195764.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318167.1309 EKtot = 78278.5097 EPtot = -396445.6406 BOND = 1401.5860 ANGLE = 3669.0921 DIHED = 5396.8102 1-4 NB = 1818.7716 1-4 EEL = 24423.3382 VDWAALS = 52602.9483 EELEC = -485758.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 195765.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318165.5674 EKtot = 78107.5447 EPtot = -396273.1120 BOND = 1396.1516 ANGLE = 3728.3824 DIHED = 5410.3316 1-4 NB = 1779.8892 1-4 EEL = 24375.6377 VDWAALS = 52549.1747 EELEC = -485512.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 195766.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318164.5209 EKtot = 78116.4363 EPtot = -396280.9572 BOND = 1416.9575 ANGLE = 3624.4194 DIHED = 5419.6565 1-4 NB = 1763.7955 1-4 EEL = 24379.7322 VDWAALS = 52711.6077 EELEC = -485597.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 195767.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318165.6976 EKtot = 77989.4131 EPtot = -396155.1107 BOND = 1387.3599 ANGLE = 3673.6654 DIHED = 5391.3224 1-4 NB = 1784.4123 1-4 EEL = 24391.8982 VDWAALS = 52441.5700 EELEC = -485225.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 195768.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318164.5456 EKtot = 78017.1784 EPtot = -396181.7240 BOND = 1355.6955 ANGLE = 3725.3765 DIHED = 5383.9861 1-4 NB = 1809.1532 1-4 EEL = 24371.7861 VDWAALS = 52346.6298 EELEC = -485174.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 195769.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318165.6007 EKtot = 78201.8837 EPtot = -396367.4845 BOND = 1401.6731 ANGLE = 3745.6880 DIHED = 5388.4650 1-4 NB = 1803.7158 1-4 EEL = 24449.0812 VDWAALS = 52452.7315 EELEC = -485608.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 195770.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318165.5160 EKtot = 78043.2457 EPtot = -396208.7617 BOND = 1389.3303 ANGLE = 3722.8785 DIHED = 5388.6995 1-4 NB = 1811.7487 1-4 EEL = 24440.0870 VDWAALS = 53045.3089 EELEC = -486006.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 195771.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318165.9168 EKtot = 78135.4639 EPtot = -396301.3807 BOND = 1415.1938 ANGLE = 3638.2745 DIHED = 5382.2914 1-4 NB = 1816.2966 1-4 EEL = 24448.9588 VDWAALS = 53252.9367 EELEC = -486255.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 195772.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318166.3693 EKtot = 78418.2376 EPtot = -396584.6069 BOND = 1454.6090 ANGLE = 3669.3536 DIHED = 5404.0928 1-4 NB = 1775.0977 1-4 EEL = 24378.7042 VDWAALS = 52886.4005 EELEC = -486152.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 195773.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.7558 EKtot = 78118.7031 EPtot = -396285.4590 BOND = 1416.4263 ANGLE = 3697.2345 DIHED = 5390.0025 1-4 NB = 1799.6062 1-4 EEL = 24467.0596 VDWAALS = 52359.6180 EELEC = -485415.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 195774.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318165.2011 EKtot = 78075.1799 EPtot = -396240.3810 BOND = 1395.8563 ANGLE = 3823.6524 DIHED = 5410.7788 1-4 NB = 1791.7404 1-4 EEL = 24398.7464 VDWAALS = 51901.2442 EELEC = -484962.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 195775.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318167.5274 EKtot = 78292.8351 EPtot = -396460.3625 BOND = 1397.8273 ANGLE = 3663.8430 DIHED = 5402.7867 1-4 NB = 1795.9995 1-4 EEL = 24385.8099 VDWAALS = 51992.7014 EELEC = -485099.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 195776.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318166.0781 EKtot = 78118.1457 EPtot = -396284.2237 BOND = 1430.2260 ANGLE = 3701.1766 DIHED = 5375.8088 1-4 NB = 1776.3309 1-4 EEL = 24312.0898 VDWAALS = 52942.9782 EELEC = -485822.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 195777.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318167.3301 EKtot = 78083.6910 EPtot = -396251.0211 BOND = 1456.4488 ANGLE = 3734.4276 DIHED = 5430.8307 1-4 NB = 1767.0237 1-4 EEL = 24350.2226 VDWAALS = 52509.8829 EELEC = -485499.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 195778.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318167.1114 EKtot = 78141.9212 EPtot = -396309.0326 BOND = 1339.4729 ANGLE = 3669.9042 DIHED = 5397.4502 1-4 NB = 1820.7290 1-4 EEL = 24444.5817 VDWAALS = 51980.7392 EELEC = -484961.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 195779.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318164.9185 EKtot = 78058.4624 EPtot = -396223.3809 BOND = 1375.3450 ANGLE = 3760.5108 DIHED = 5376.0329 1-4 NB = 1804.5328 1-4 EEL = 24444.4068 VDWAALS = 52866.8680 EELEC = -485851.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 195780.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318166.2320 EKtot = 78183.6084 EPtot = -396349.8404 BOND = 1442.2500 ANGLE = 3653.5922 DIHED = 5395.4009 1-4 NB = 1783.3892 1-4 EEL = 24402.1027 VDWAALS = 52273.6379 EELEC = -485300.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 195781.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318167.2406 EKtot = 78312.3118 EPtot = -396479.5524 BOND = 1311.3707 ANGLE = 3783.5271 DIHED = 5421.2716 1-4 NB = 1776.3978 1-4 EEL = 24365.0590 VDWAALS = 52602.5494 EELEC = -485739.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4027E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 195782.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318165.7080 EKtot = 78046.8392 EPtot = -396212.5472 BOND = 1331.1029 ANGLE = 3742.6363 DIHED = 5391.2674 1-4 NB = 1799.0404 1-4 EEL = 24424.6334 VDWAALS = 52607.1838 EELEC = -485508.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 195783.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318166.9882 EKtot = 78148.3675 EPtot = -396315.3558 BOND = 1362.0363 ANGLE = 3716.8313 DIHED = 5417.9448 1-4 NB = 1756.1046 1-4 EEL = 24353.7925 VDWAALS = 53066.7399 EELEC = -485988.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 195784.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318166.1128 EKtot = 78139.2609 EPtot = -396305.3737 BOND = 1419.4385 ANGLE = 3722.5214 DIHED = 5433.7278 1-4 NB = 1760.6602 1-4 EEL = 24383.3939 VDWAALS = 52486.3900 EELEC = -485511.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 195785.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318164.9294 EKtot = 78415.1343 EPtot = -396580.0637 BOND = 1377.5363 ANGLE = 3714.1626 DIHED = 5413.4320 1-4 NB = 1771.8265 1-4 EEL = 24421.8815 VDWAALS = 52059.9796 EELEC = -485338.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 195786.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318166.8363 EKtot = 77992.4390 EPtot = -396159.2753 BOND = 1407.8044 ANGLE = 3707.1717 DIHED = 5423.8601 1-4 NB = 1777.9098 1-4 EEL = 24391.2454 VDWAALS = 52341.2378 EELEC = -485208.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 195787.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318165.7798 EKtot = 78031.1450 EPtot = -396196.9248 BOND = 1339.0998 ANGLE = 3736.3978 DIHED = 5451.0909 1-4 NB = 1799.6823 1-4 EEL = 24388.1296 VDWAALS = 52047.4088 EELEC = -484958.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 195788.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318165.5552 EKtot = 77905.5768 EPtot = -396071.1320 BOND = 1405.2640 ANGLE = 3672.3626 DIHED = 5447.2581 1-4 NB = 1783.7645 1-4 EEL = 24376.2354 VDWAALS = 52567.6799 EELEC = -485323.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 195789.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318165.7792 EKtot = 78124.2489 EPtot = -396290.0281 BOND = 1382.5875 ANGLE = 3644.2631 DIHED = 5388.7373 1-4 NB = 1815.7975 1-4 EEL = 24402.6050 VDWAALS = 52127.1110 EELEC = -485051.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 195790.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318168.5413 EKtot = 78392.4637 EPtot = -396561.0050 BOND = 1397.0390 ANGLE = 3573.7636 DIHED = 5411.8475 1-4 NB = 1792.0682 1-4 EEL = 24419.6824 VDWAALS = 52627.3753 EELEC = -485782.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 195791.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318167.3967 EKtot = 78129.5966 EPtot = -396296.9933 BOND = 1407.7077 ANGLE = 3683.3928 DIHED = 5419.6486 1-4 NB = 1802.4877 1-4 EEL = 24356.8798 VDWAALS = 52764.5824 EELEC = -485731.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 195792.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318166.1347 EKtot = 78100.5049 EPtot = -396266.6396 BOND = 1406.6874 ANGLE = 3707.1070 DIHED = 5445.9417 1-4 NB = 1773.1627 1-4 EEL = 24435.6941 VDWAALS = 52359.4607 EELEC = -485394.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 195793.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318166.4935 EKtot = 78166.5106 EPtot = -396333.0041 BOND = 1400.2221 ANGLE = 3718.8791 DIHED = 5426.1775 1-4 NB = 1803.1537 1-4 EEL = 24390.5434 VDWAALS = 52650.8963 EELEC = -485722.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 195794.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318166.7209 EKtot = 78308.4173 EPtot = -396475.1382 BOND = 1394.6279 ANGLE = 3707.3831 DIHED = 5401.3767 1-4 NB = 1813.9521 1-4 EEL = 24384.4773 VDWAALS = 52677.5732 EELEC = -485854.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 195795.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318166.4103 EKtot = 77990.1485 EPtot = -396156.5588 BOND = 1388.1898 ANGLE = 3685.0893 DIHED = 5385.5150 1-4 NB = 1755.5725 1-4 EEL = 24389.3191 VDWAALS = 52916.1726 EELEC = -485676.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 195796.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318167.6020 EKtot = 78283.0928 EPtot = -396450.6948 BOND = 1405.4330 ANGLE = 3724.0241 DIHED = 5413.7038 1-4 NB = 1792.7844 1-4 EEL = 24411.0016 VDWAALS = 52148.7884 EELEC = -485346.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 195797.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318166.8966 EKtot = 78194.9239 EPtot = -396361.8205 BOND = 1380.9129 ANGLE = 3663.7925 DIHED = 5416.4404 1-4 NB = 1779.9707 1-4 EEL = 24363.5093 VDWAALS = 52192.2123 EELEC = -485158.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 195798.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318166.3966 EKtot = 78204.5482 EPtot = -396370.9449 BOND = 1379.7105 ANGLE = 3746.4103 DIHED = 5394.9901 1-4 NB = 1804.2648 1-4 EEL = 24374.8997 VDWAALS = 52629.3644 EELEC = -485700.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 195799.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318165.2289 EKtot = 77780.1544 EPtot = -395945.3833 BOND = 1406.9307 ANGLE = 3667.9259 DIHED = 5437.7922 1-4 NB = 1782.6587 1-4 EEL = 24358.8216 VDWAALS = 51924.9242 EELEC = -484524.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 195800.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318166.6549 EKtot = 78193.7963 EPtot = -396360.4512 BOND = 1420.4527 ANGLE = 3727.1703 DIHED = 5403.3247 1-4 NB = 1793.1594 1-4 EEL = 24364.0534 VDWAALS = 52266.5181 EELEC = -485335.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 195800.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318166.3402 EKtot = 78105.1101 EPtot = -396271.4504 BOND = 1390.3335 ANGLE = 3703.9519 DIHED = 5389.0301 1-4 NB = 1789.8868 1-4 EEL = 24374.6370 VDWAALS = 52444.1589 EELEC = -485363.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 195800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 0.9987 EKtot = 170.6691 EPtot = 171.0132 BOND = 31.5760 ANGLE = 48.1117 DIHED = 25.5808 1-4 NB = 17.9196 1-4 EEL = 45.5259 VDWAALS = 300.4833 EELEC = 375.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1423 Ewald error estimate: 0.4435E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9607.45 31.87 | Nonbond 19804.74 65.70 | Bond 3.82 0.01 | Angle 29.06 0.10 | Dihedral 115.27 0.38 | Shake 165.63 0.55 | RunMD 417.76 1.39 | Other 1.18 0.00 | ------------------------------ | Total 30144.91 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.19 2.97 | Build List 919.07 3.05 | --------------------------------- | Total 1815.26 6.02 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11380.28 37.75 | Exclude Masked 239.86 0.80 | Other 1208.12 4.01 | --------------------------------- | Total 12828.26 42.56 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 370.59 1.23 | Grid Charges 296.79 0.98 | Scalar Sum 1307.73 4.34 | Gradient Sum 459.79 1.53 | FFT 2668.58 8.85 | --------------------------------- | Total 5103.49 16.93 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.89 0.16 | Image Reassign 10.28 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 57.24 0.19 | Master Setup CPU time: 0.99 seconds | Master NonSetup CPU time: 31615.26 seconds | Master Total CPU time: 31616.25 seconds 8.78 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31738 seconds | Master Total wall time: 31739 seconds 8.82 hours