------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/23/2008 at 13:17:13 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod262.out | INPCRD: 123_1SVT_chainA_apo_prod261.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod262.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod262.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 =257800.000 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) = 257801.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318111.2249 EKtot = 78065.2581 EPtot = -396176.4830 BOND = 1426.5231 ANGLE = 3660.3570 DIHED = 5370.1223 1-4 NB = 1782.1730 1-4 EEL = 24384.7613 VDWAALS = 52347.9958 EELEC = -485148.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 257802.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318112.1687 EKtot = 78036.8296 EPtot = -396148.9982 BOND = 1390.2406 ANGLE = 3693.4766 DIHED = 5361.8454 1-4 NB = 1774.4171 1-4 EEL = 24324.3778 VDWAALS = 52078.6372 EELEC = -484771.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 257803.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318110.8228 EKtot = 77933.2889 EPtot = -396044.1117 BOND = 1344.0177 ANGLE = 3745.7274 DIHED = 5364.9241 1-4 NB = 1799.3883 1-4 EEL = 24428.6030 VDWAALS = 51961.8454 EELEC = -484688.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 257804.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.0541 EKtot = 78101.2562 EPtot = -396212.3103 BOND = 1369.6539 ANGLE = 3763.6864 DIHED = 5384.3887 1-4 NB = 1810.9085 1-4 EEL = 24397.5152 VDWAALS = 52674.1333 EELEC = -485612.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 257805.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318111.8529 EKtot = 78212.3965 EPtot = -396324.2494 BOND = 1391.1080 ANGLE = 3716.0162 DIHED = 5422.2099 1-4 NB = 1798.5234 1-4 EEL = 24438.6634 VDWAALS = 52238.9388 EELEC = -485329.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 257806.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318111.2348 EKtot = 77958.2519 EPtot = -396069.4867 BOND = 1418.1690 ANGLE = 3748.8455 DIHED = 5420.7770 1-4 NB = 1782.1031 1-4 EEL = 24379.7091 VDWAALS = 51762.1386 EELEC = -484581.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 257807.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318111.2492 EKtot = 78100.4872 EPtot = -396211.7364 BOND = 1352.6238 ANGLE = 3633.7353 DIHED = 5427.2293 1-4 NB = 1813.9921 1-4 EEL = 24415.3084 VDWAALS = 52675.3158 EELEC = -485529.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 257808.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318111.3036 EKtot = 78050.4112 EPtot = -396161.7148 BOND = 1434.5177 ANGLE = 3689.2394 DIHED = 5377.1438 1-4 NB = 1793.0781 1-4 EEL = 24320.4858 VDWAALS = 52337.0728 EELEC = -485113.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 257809.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318111.0592 EKtot = 77992.9606 EPtot = -396104.0198 BOND = 1400.2276 ANGLE = 3750.0941 DIHED = 5414.6711 1-4 NB = 1768.2290 1-4 EEL = 24358.2570 VDWAALS = 52401.7202 EELEC = -485197.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 257810.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318111.1298 EKtot = 78302.1602 EPtot = -396413.2901 BOND = 1397.0299 ANGLE = 3602.0694 DIHED = 5417.7243 1-4 NB = 1795.4609 1-4 EEL = 24416.1557 VDWAALS = 52759.4636 EELEC = -485801.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 257811.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318110.4477 EKtot = 78376.4816 EPtot = -396486.9293 BOND = 1414.9276 ANGLE = 3702.8419 DIHED = 5368.2108 1-4 NB = 1790.8327 1-4 EEL = 24388.8674 VDWAALS = 52532.6211 EELEC = -485685.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 257812.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318110.2796 EKtot = 77936.4666 EPtot = -396046.7462 BOND = 1355.9364 ANGLE = 3729.0653 DIHED = 5396.3963 1-4 NB = 1806.1339 1-4 EEL = 24388.4007 VDWAALS = 52153.1665 EELEC = -484875.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 257813.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318109.9155 EKtot = 78166.7902 EPtot = -396276.7058 BOND = 1417.0751 ANGLE = 3791.9597 DIHED = 5376.7289 1-4 NB = 1788.6469 1-4 EEL = 24343.0684 VDWAALS = 52010.1950 EELEC = -485004.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 257814.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318108.5316 EKtot = 77839.8607 EPtot = -395948.3923 BOND = 1417.8325 ANGLE = 3736.7380 DIHED = 5384.6197 1-4 NB = 1773.0406 1-4 EEL = 24383.2550 VDWAALS = 52653.7983 EELEC = -485297.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 257815.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318109.5924 EKtot = 78340.9351 EPtot = -396450.5275 BOND = 1381.5881 ANGLE = 3731.0492 DIHED = 5408.0099 1-4 NB = 1830.6702 1-4 EEL = 24435.2987 VDWAALS = 52572.7882 EELEC = -485809.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 257816.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318109.9335 EKtot = 78167.1527 EPtot = -396277.0862 BOND = 1385.0986 ANGLE = 3770.6186 DIHED = 5392.0895 1-4 NB = 1765.1177 1-4 EEL = 24347.0792 VDWAALS = 52588.2684 EELEC = -485525.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 257817.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318108.3041 EKtot = 78317.0750 EPtot = -396425.3791 BOND = 1395.9780 ANGLE = 3765.4673 DIHED = 5392.7885 1-4 NB = 1811.0471 1-4 EEL = 24352.9218 VDWAALS = 52789.5366 EELEC = -485933.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 257818.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318109.8684 EKtot = 78192.3982 EPtot = -396302.2666 BOND = 1449.1078 ANGLE = 3774.8139 DIHED = 5434.9620 1-4 NB = 1823.3353 1-4 EEL = 24385.6510 VDWAALS = 52168.3419 EELEC = -485338.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 257819.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318110.3683 EKtot = 77875.6645 EPtot = -395986.0328 BOND = 1399.7751 ANGLE = 3743.1755 DIHED = 5435.9614 1-4 NB = 1778.2290 1-4 EEL = 24378.1129 VDWAALS = 52934.1553 EELEC = -485655.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 257820.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318110.3620 EKtot = 78045.6904 EPtot = -396156.0524 BOND = 1424.2000 ANGLE = 3798.9170 DIHED = 5380.3314 1-4 NB = 1799.1049 1-4 EEL = 24411.2637 VDWAALS = 52521.4230 EELEC = -485491.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 257821.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318107.3332 EKtot = 78183.3835 EPtot = -396290.7166 BOND = 1382.1325 ANGLE = 3807.9923 DIHED = 5373.8322 1-4 NB = 1772.8698 1-4 EEL = 24362.3555 VDWAALS = 52525.0907 EELEC = -485514.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 257822.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318108.8185 EKtot = 78079.8660 EPtot = -396188.6845 BOND = 1398.3060 ANGLE = 3778.1445 DIHED = 5437.4720 1-4 NB = 1788.3134 1-4 EEL = 24385.2756 VDWAALS = 52601.1552 EELEC = -485577.3512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 257823.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.1765 EKtot = 77943.1768 EPtot = -396052.3534 BOND = 1419.9122 ANGLE = 3753.0055 DIHED = 5428.7746 1-4 NB = 1784.8038 1-4 EEL = 24395.6730 VDWAALS = 52403.6771 EELEC = -485238.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 257824.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318110.0913 EKtot = 77968.4554 EPtot = -396078.5467 BOND = 1377.6092 ANGLE = 3783.9684 DIHED = 5332.6053 1-4 NB = 1793.7148 1-4 EEL = 24321.2147 VDWAALS = 52668.1128 EELEC = -485355.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 257825.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318108.3440 EKtot = 78085.0469 EPtot = -396193.3909 BOND = 1392.9950 ANGLE = 3796.9656 DIHED = 5362.6780 1-4 NB = 1769.6942 1-4 EEL = 24396.8342 VDWAALS = 52539.8872 EELEC = -485452.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 257826.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.9316 EKtot = 78161.9255 EPtot = -396272.8571 BOND = 1398.6159 ANGLE = 3742.7115 DIHED = 5366.9476 1-4 NB = 1794.5484 1-4 EEL = 24384.7008 VDWAALS = 52508.1827 EELEC = -485468.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 257827.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318109.6802 EKtot = 77885.2620 EPtot = -395994.9421 BOND = 1414.9744 ANGLE = 3830.2740 DIHED = 5367.0055 1-4 NB = 1795.6268 1-4 EEL = 24427.7338 VDWAALS = 52152.3077 EELEC = -484982.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 257828.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.9145 EKtot = 77970.7062 EPtot = -396080.6207 BOND = 1442.9314 ANGLE = 3705.0065 DIHED = 5425.0447 1-4 NB = 1793.1210 1-4 EEL = 24401.7092 VDWAALS = 52274.2076 EELEC = -485122.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 257829.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318109.2822 EKtot = 78089.9762 EPtot = -396199.2584 BOND = 1425.3326 ANGLE = 3673.9579 DIHED = 5374.9220 1-4 NB = 1781.9871 1-4 EEL = 24425.1575 VDWAALS = 52213.9191 EELEC = -485094.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 257830.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318110.6631 EKtot = 78044.2868 EPtot = -396154.9499 BOND = 1389.8601 ANGLE = 3744.5003 DIHED = 5421.6940 1-4 NB = 1794.1170 1-4 EEL = 24308.2063 VDWAALS = 52329.4871 EELEC = -485142.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 257831.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318111.1013 EKtot = 77942.8665 EPtot = -396053.9678 BOND = 1402.9887 ANGLE = 3809.8667 DIHED = 5423.5860 1-4 NB = 1776.9833 1-4 EEL = 24370.7380 VDWAALS = 51890.2790 EELEC = -484728.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 257832.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318111.5405 EKtot = 78393.1160 EPtot = -396504.6566 BOND = 1347.6961 ANGLE = 3757.0316 DIHED = 5364.4904 1-4 NB = 1801.8872 1-4 EEL = 24359.8086 VDWAALS = 52245.1884 EELEC = -485380.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 257833.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318110.1506 EKtot = 78193.3696 EPtot = -396303.5203 BOND = 1405.5835 ANGLE = 3784.4471 DIHED = 5376.1255 1-4 NB = 1766.5218 1-4 EEL = 24287.6641 VDWAALS = 52703.0003 EELEC = -485626.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 257834.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318109.9152 EKtot = 77922.1239 EPtot = -396032.0391 BOND = 1336.4961 ANGLE = 3634.0819 DIHED = 5450.2522 1-4 NB = 1818.5092 1-4 EEL = 24506.8770 VDWAALS = 52523.6479 EELEC = -485301.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 257835.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318108.4812 EKtot = 78191.3143 EPtot = -396299.7955 BOND = 1380.2367 ANGLE = 3776.1627 DIHED = 5387.6387 1-4 NB = 1760.7479 1-4 EEL = 24383.6001 VDWAALS = 52271.2887 EELEC = -485259.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 257836.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318111.4238 EKtot = 78387.0408 EPtot = -396498.4646 BOND = 1373.6670 ANGLE = 3660.3869 DIHED = 5403.5820 1-4 NB = 1786.1739 1-4 EEL = 24390.1059 VDWAALS = 52758.3467 EELEC = -485870.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 257837.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.7310 EKtot = 78177.9227 EPtot = -396287.6537 BOND = 1392.3260 ANGLE = 3698.5175 DIHED = 5412.8007 1-4 NB = 1782.7890 1-4 EEL = 24366.2465 VDWAALS = 52643.9405 EELEC = -485584.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 257838.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318110.9905 EKtot = 78242.7988 EPtot = -396353.7892 BOND = 1383.5215 ANGLE = 3632.7068 DIHED = 5381.0990 1-4 NB = 1767.6574 1-4 EEL = 24390.0356 VDWAALS = 52531.1301 EELEC = -485439.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 257839.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318110.2731 EKtot = 78157.3717 EPtot = -396267.6448 BOND = 1406.4632 ANGLE = 3674.0022 DIHED = 5366.9348 1-4 NB = 1759.9435 1-4 EEL = 24368.4653 VDWAALS = 51658.0073 EELEC = -484501.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 257840.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318110.7681 EKtot = 78116.1712 EPtot = -396226.9393 BOND = 1363.2691 ANGLE = 3700.0397 DIHED = 5380.3179 1-4 NB = 1790.2769 1-4 EEL = 24362.6853 VDWAALS = 52016.9045 EELEC = -484840.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 257841.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318110.5650 EKtot = 78155.0316 EPtot = -396265.5965 BOND = 1382.1306 ANGLE = 3704.3860 DIHED = 5383.0961 1-4 NB = 1802.1238 1-4 EEL = 24411.3163 VDWAALS = 52743.2484 EELEC = -485691.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 257842.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318111.6811 EKtot = 78266.2074 EPtot = -396377.8885 BOND = 1375.7735 ANGLE = 3728.4291 DIHED = 5374.8624 1-4 NB = 1790.9918 1-4 EEL = 24393.6560 VDWAALS = 52525.6033 EELEC = -485567.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 257843.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318110.9435 EKtot = 78280.7240 EPtot = -396391.6675 BOND = 1343.3194 ANGLE = 3743.6000 DIHED = 5365.7413 1-4 NB = 1768.1232 1-4 EEL = 24339.9103 VDWAALS = 52431.5163 EELEC = -485383.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 257844.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318110.6118 EKtot = 78189.1520 EPtot = -396299.7638 BOND = 1375.3945 ANGLE = 3642.9973 DIHED = 5383.5664 1-4 NB = 1817.0635 1-4 EEL = 24472.6149 VDWAALS = 52144.7577 EELEC = -485136.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 257845.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318110.4395 EKtot = 77847.7439 EPtot = -395958.1834 BOND = 1375.1335 ANGLE = 3657.1721 DIHED = 5372.7931 1-4 NB = 1784.0647 1-4 EEL = 24399.0675 VDWAALS = 52062.5196 EELEC = -484608.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 257846.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318111.5888 EKtot = 78182.8737 EPtot = -396294.4625 BOND = 1357.1454 ANGLE = 3618.6945 DIHED = 5419.6750 1-4 NB = 1822.3252 1-4 EEL = 24467.5124 VDWAALS = 52617.4398 EELEC = -485597.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 257847.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318110.3965 EKtot = 77941.6333 EPtot = -396052.0298 BOND = 1376.8797 ANGLE = 3678.7571 DIHED = 5407.0236 1-4 NB = 1797.6481 1-4 EEL = 24304.0409 VDWAALS = 52110.9661 EELEC = -484727.3453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 257848.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318110.4531 EKtot = 78274.6475 EPtot = -396385.1005 BOND = 1357.9808 ANGLE = 3697.6742 DIHED = 5399.3621 1-4 NB = 1803.8282 1-4 EEL = 24366.9160 VDWAALS = 52385.9497 EELEC = -485396.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 257849.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318109.3186 EKtot = 77760.0523 EPtot = -395869.3709 BOND = 1405.1541 ANGLE = 3737.1191 DIHED = 5363.7364 1-4 NB = 1781.4185 1-4 EEL = 24385.6093 VDWAALS = 52162.7347 EELEC = -484705.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 257850.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318109.7219 EKtot = 78305.0700 EPtot = -396414.7919 BOND = 1414.7336 ANGLE = 3631.9661 DIHED = 5353.7222 1-4 NB = 1781.3013 1-4 EEL = 24366.0925 VDWAALS = 52382.0074 EELEC = -485344.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 257851.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318109.4133 EKtot = 78066.4649 EPtot = -396175.8782 BOND = 1418.0997 ANGLE = 3684.0867 DIHED = 5388.7198 1-4 NB = 1801.2839 1-4 EEL = 24377.0831 VDWAALS = 52178.0402 EELEC = -485023.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 257852.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318110.0748 EKtot = 78071.6210 EPtot = -396181.6957 BOND = 1359.5704 ANGLE = 3677.1158 DIHED = 5347.1532 1-4 NB = 1799.8631 1-4 EEL = 24369.5045 VDWAALS = 52178.0809 EELEC = -484912.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3757E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 257853.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.9154 EKtot = 77998.9672 EPtot = -396109.8826 BOND = 1360.3803 ANGLE = 3652.2371 DIHED = 5369.4938 1-4 NB = 1790.3636 1-4 EEL = 24374.0712 VDWAALS = 52115.6460 EELEC = -484772.0746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 257854.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318110.2763 EKtot = 78092.5935 EPtot = -396202.8698 BOND = 1333.4374 ANGLE = 3695.0957 DIHED = 5393.3533 1-4 NB = 1791.2681 1-4 EEL = 24383.6238 VDWAALS = 52628.3778 EELEC = -485428.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 257855.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.6014 EKtot = 78183.5420 EPtot = -396294.1434 BOND = 1391.3564 ANGLE = 3709.3838 DIHED = 5376.9992 1-4 NB = 1777.3910 1-4 EEL = 24349.7306 VDWAALS = 52532.9431 EELEC = -485431.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 257856.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318110.2868 EKtot = 78267.6949 EPtot = -396377.9817 BOND = 1385.3290 ANGLE = 3737.6668 DIHED = 5419.0628 1-4 NB = 1767.1407 1-4 EEL = 24362.3743 VDWAALS = 52237.4837 EELEC = -485287.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 257857.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318109.7052 EKtot = 78029.6514 EPtot = -396139.3566 BOND = 1376.6697 ANGLE = 3655.5387 DIHED = 5385.9973 1-4 NB = 1780.9304 1-4 EEL = 24321.8455 VDWAALS = 52906.3364 EELEC = -485566.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 257858.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318111.6433 EKtot = 78242.1727 EPtot = -396353.8159 BOND = 1370.8034 ANGLE = 3692.1313 DIHED = 5394.1510 1-4 NB = 1804.1668 1-4 EEL = 24389.5301 VDWAALS = 52631.5864 EELEC = -485636.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 257859.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318109.4332 EKtot = 78092.3362 EPtot = -396201.7695 BOND = 1401.5547 ANGLE = 3694.1501 DIHED = 5376.5083 1-4 NB = 1756.5997 1-4 EEL = 24286.0727 VDWAALS = 52400.5381 EELEC = -485117.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 257860.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318112.6239 EKtot = 78009.9207 EPtot = -396122.5446 BOND = 1349.3350 ANGLE = 3732.9567 DIHED = 5393.1590 1-4 NB = 1824.8383 1-4 EEL = 24378.1771 VDWAALS = 52539.0779 EELEC = -485340.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 257861.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318112.1221 EKtot = 78107.8340 EPtot = -396219.9561 BOND = 1366.8205 ANGLE = 3747.1507 DIHED = 5370.5744 1-4 NB = 1816.3728 1-4 EEL = 24398.0162 VDWAALS = 52619.3161 EELEC = -485538.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 257862.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318111.0132 EKtot = 78431.2882 EPtot = -396542.3014 BOND = 1398.5443 ANGLE = 3706.0246 DIHED = 5336.8795 1-4 NB = 1826.9701 1-4 EEL = 24355.6729 VDWAALS = 52956.3232 EELEC = -486122.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 257863.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.4732 EKtot = 77997.3134 EPtot = -396107.7867 BOND = 1393.2253 ANGLE = 3640.2008 DIHED = 5371.6665 1-4 NB = 1804.4832 1-4 EEL = 24421.5601 VDWAALS = 52329.2066 EELEC = -485068.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 257864.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318111.2164 EKtot = 77979.8396 EPtot = -396091.0559 BOND = 1405.1911 ANGLE = 3624.8024 DIHED = 5423.3763 1-4 NB = 1799.3603 1-4 EEL = 24418.8709 VDWAALS = 51963.5743 EELEC = -484726.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 257865.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.3034 EKtot = 78213.6747 EPtot = -396323.9781 BOND = 1384.0859 ANGLE = 3706.2133 DIHED = 5412.9154 1-4 NB = 1772.6019 1-4 EEL = 24433.5205 VDWAALS = 52300.8507 EELEC = -485334.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 257866.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318111.1865 EKtot = 78419.2851 EPtot = -396530.4716 BOND = 1405.9120 ANGLE = 3687.2470 DIHED = 5362.0271 1-4 NB = 1778.3617 1-4 EEL = 24393.5000 VDWAALS = 52454.1304 EELEC = -485611.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 257867.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.4959 EKtot = 78182.7886 EPtot = -396293.2845 BOND = 1379.8363 ANGLE = 3799.7831 DIHED = 5394.4252 1-4 NB = 1764.5168 1-4 EEL = 24365.4552 VDWAALS = 52450.4936 EELEC = -485447.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 257868.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318108.3899 EKtot = 77784.5493 EPtot = -395892.9391 BOND = 1410.9837 ANGLE = 3823.4521 DIHED = 5413.5689 1-4 NB = 1758.2764 1-4 EEL = 24338.6501 VDWAALS = 52554.8835 EELEC = -485192.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 257869.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318109.8662 EKtot = 77855.6057 EPtot = -395965.4719 BOND = 1385.8414 ANGLE = 3833.2354 DIHED = 5406.9103 1-4 NB = 1776.0334 1-4 EEL = 24363.3676 VDWAALS = 52762.2520 EELEC = -485493.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 257870.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318109.3424 EKtot = 77656.2027 EPtot = -395765.5452 BOND = 1361.0787 ANGLE = 3689.7182 DIHED = 5402.6653 1-4 NB = 1772.5566 1-4 EEL = 24466.1579 VDWAALS = 52136.8640 EELEC = -484594.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 257871.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318109.9100 EKtot = 78163.3016 EPtot = -396273.2116 BOND = 1428.9953 ANGLE = 3686.1671 DIHED = 5386.9449 1-4 NB = 1796.7303 1-4 EEL = 24314.5349 VDWAALS = 52444.6690 EELEC = -485331.2531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 257872.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.4538 EKtot = 77944.5546 EPtot = -396054.0084 BOND = 1439.0271 ANGLE = 3699.4473 DIHED = 5364.3302 1-4 NB = 1800.7816 1-4 EEL = 24389.8488 VDWAALS = 52269.8301 EELEC = -485017.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 257873.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318110.8055 EKtot = 78155.1037 EPtot = -396265.9092 BOND = 1449.4622 ANGLE = 3678.3617 DIHED = 5396.1915 1-4 NB = 1773.6592 1-4 EEL = 24412.2656 VDWAALS = 52773.3890 EELEC = -485749.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 257874.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318110.7202 EKtot = 78264.2114 EPtot = -396374.9316 BOND = 1359.0703 ANGLE = 3723.1205 DIHED = 5367.9361 1-4 NB = 1816.3125 1-4 EEL = 24443.4656 VDWAALS = 53143.4588 EELEC = -486228.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 257875.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318111.6293 EKtot = 78212.8792 EPtot = -396324.5085 BOND = 1353.6551 ANGLE = 3769.9932 DIHED = 5394.7387 1-4 NB = 1790.2056 1-4 EEL = 24430.0459 VDWAALS = 52297.2201 EELEC = -485360.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 257876.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318110.7482 EKtot = 78266.1687 EPtot = -396376.9169 BOND = 1349.3783 ANGLE = 3690.2329 DIHED = 5386.2495 1-4 NB = 1767.2267 1-4 EEL = 24387.8202 VDWAALS = 52531.9584 EELEC = -485489.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 257877.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318111.5685 EKtot = 78032.3436 EPtot = -396143.9121 BOND = 1396.8258 ANGLE = 3664.9811 DIHED = 5355.3444 1-4 NB = 1835.2007 1-4 EEL = 24510.2548 VDWAALS = 52080.1291 EELEC = -484986.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 257878.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318109.5150 EKtot = 77954.3010 EPtot = -396063.8160 BOND = 1389.6951 ANGLE = 3786.7443 DIHED = 5389.8640 1-4 NB = 1806.8257 1-4 EEL = 24376.8399 VDWAALS = 52132.8560 EELEC = -484946.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 257879.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318110.0889 EKtot = 77994.5793 EPtot = -396104.6682 BOND = 1425.2207 ANGLE = 3704.4783 DIHED = 5389.8128 1-4 NB = 1767.6015 1-4 EEL = 24422.9508 VDWAALS = 51968.5488 EELEC = -484783.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 257880.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318109.2660 EKtot = 78210.9825 EPtot = -396320.2485 BOND = 1428.8871 ANGLE = 3643.1564 DIHED = 5390.5769 1-4 NB = 1799.6947 1-4 EEL = 24436.0527 VDWAALS = 52407.1109 EELEC = -485425.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 257881.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318110.4088 EKtot = 78299.4187 EPtot = -396409.8275 BOND = 1423.1134 ANGLE = 3672.3363 DIHED = 5383.1683 1-4 NB = 1788.7352 1-4 EEL = 24418.3416 VDWAALS = 52473.6288 EELEC = -485569.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 257882.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318108.9630 EKtot = 78405.3834 EPtot = -396514.3464 BOND = 1402.1754 ANGLE = 3707.1486 DIHED = 5425.9056 1-4 NB = 1771.1355 1-4 EEL = 24378.1144 VDWAALS = 52679.8674 EELEC = -485878.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 257883.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318109.3580 EKtot = 78169.6516 EPtot = -396279.0096 BOND = 1443.4458 ANGLE = 3810.2230 DIHED = 5424.4316 1-4 NB = 1771.5293 1-4 EEL = 24252.4051 VDWAALS = 52662.1664 EELEC = -485643.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 257884.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318109.9536 EKtot = 77940.9784 EPtot = -396050.9320 BOND = 1473.8217 ANGLE = 3782.5089 DIHED = 5392.9099 1-4 NB = 1793.9717 1-4 EEL = 24414.8003 VDWAALS = 52305.6993 EELEC = -485214.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 257885.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318110.1354 EKtot = 78291.3887 EPtot = -396401.5241 BOND = 1421.0026 ANGLE = 3732.3128 DIHED = 5409.3943 1-4 NB = 1760.4506 1-4 EEL = 24424.4526 VDWAALS = 52725.8352 EELEC = -485874.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 257886.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318109.2166 EKtot = 77910.1247 EPtot = -396019.3412 BOND = 1416.2051 ANGLE = 3720.8010 DIHED = 5405.7918 1-4 NB = 1793.3960 1-4 EEL = 24369.1435 VDWAALS = 52360.8084 EELEC = -485085.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 257887.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318110.9904 EKtot = 78028.7912 EPtot = -396139.7816 BOND = 1404.2627 ANGLE = 3715.0955 DIHED = 5401.1906 1-4 NB = 1788.5887 1-4 EEL = 24435.7220 VDWAALS = 52384.1672 EELEC = -485268.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 257888.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318109.8175 EKtot = 78066.7780 EPtot = -396176.5955 BOND = 1438.2976 ANGLE = 3734.0909 DIHED = 5406.8057 1-4 NB = 1783.2123 1-4 EEL = 24423.0986 VDWAALS = 52265.0879 EELEC = -485227.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 257889.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318110.5793 EKtot = 78078.2464 EPtot = -396188.8258 BOND = 1433.8506 ANGLE = 3763.7163 DIHED = 5387.6046 1-4 NB = 1796.0542 1-4 EEL = 24377.8132 VDWAALS = 52607.1894 EELEC = -485555.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 257890.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318109.9978 EKtot = 78196.8845 EPtot = -396306.8823 BOND = 1422.3790 ANGLE = 3721.0561 DIHED = 5436.5749 1-4 NB = 1760.6870 1-4 EEL = 24361.2706 VDWAALS = 52539.5283 EELEC = -485548.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 257891.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318108.7233 EKtot = 78028.4502 EPtot = -396137.1735 BOND = 1428.7216 ANGLE = 3765.0281 DIHED = 5389.8150 1-4 NB = 1758.3156 1-4 EEL = 24398.1394 VDWAALS = 52569.4484 EELEC = -485446.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 257892.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.5772 EKtot = 78172.4187 EPtot = -396281.9959 BOND = 1367.3296 ANGLE = 3753.9402 DIHED = 5385.7707 1-4 NB = 1803.9373 1-4 EEL = 24440.6543 VDWAALS = 52185.4492 EELEC = -485219.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 257893.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318109.8680 EKtot = 78367.6239 EPtot = -396477.4919 BOND = 1390.6714 ANGLE = 3717.3196 DIHED = 5384.2491 1-4 NB = 1780.5465 1-4 EEL = 24438.7299 VDWAALS = 52306.4789 EELEC = -485495.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 257894.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318109.7669 EKtot = 78268.4915 EPtot = -396378.2584 BOND = 1394.5182 ANGLE = 3787.1759 DIHED = 5387.8561 1-4 NB = 1788.1003 1-4 EEL = 24492.7271 VDWAALS = 52481.5205 EELEC = -485710.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 257895.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318109.3013 EKtot = 77720.7073 EPtot = -395830.0086 BOND = 1400.9131 ANGLE = 3679.7663 DIHED = 5457.7811 1-4 NB = 1812.0139 1-4 EEL = 24456.4776 VDWAALS = 52235.1112 EELEC = -484872.0717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 257896.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318109.8366 EKtot = 78190.0800 EPtot = -396299.9166 BOND = 1359.3908 ANGLE = 3742.3110 DIHED = 5377.1876 1-4 NB = 1822.6545 1-4 EEL = 24434.2060 VDWAALS = 52590.0928 EELEC = -485625.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 257897.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318109.7965 EKtot = 77827.0360 EPtot = -395936.8325 BOND = 1358.7664 ANGLE = 3765.8438 DIHED = 5430.7134 1-4 NB = 1829.5371 1-4 EEL = 24430.8620 VDWAALS = 52688.5618 EELEC = -485441.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 257898.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318110.5012 EKtot = 78255.6151 EPtot = -396366.1163 BOND = 1410.3159 ANGLE = 3781.7591 DIHED = 5371.5188 1-4 NB = 1785.5309 1-4 EEL = 24443.3110 VDWAALS = 52695.5213 EELEC = -485854.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 257899.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318109.2255 EKtot = 78099.3311 EPtot = -396208.5566 BOND = 1444.9732 ANGLE = 3708.0238 DIHED = 5367.5371 1-4 NB = 1799.1073 1-4 EEL = 24424.9138 VDWAALS = 52922.4865 EELEC = -485875.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 257900.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.4314 EKtot = 78276.0267 EPtot = -396387.4582 BOND = 1338.7865 ANGLE = 3772.4086 DIHED = 5428.1483 1-4 NB = 1777.1941 1-4 EEL = 24417.1625 VDWAALS = 52588.0268 EELEC = -485709.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 257901.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318108.3834 EKtot = 78072.5766 EPtot = -396180.9600 BOND = 1455.0731 ANGLE = 3710.2376 DIHED = 5397.0349 1-4 NB = 1763.5915 1-4 EEL = 24405.0011 VDWAALS = 52918.2303 EELEC = -485830.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 257902.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318107.7399 EKtot = 78125.7599 EPtot = -396233.4998 BOND = 1437.2669 ANGLE = 3732.1655 DIHED = 5420.7414 1-4 NB = 1750.3831 1-4 EEL = 24382.7524 VDWAALS = 52739.2938 EELEC = -485696.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 257903.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318109.5697 EKtot = 77909.6306 EPtot = -396019.2003 BOND = 1403.5608 ANGLE = 3762.0402 DIHED = 5449.5405 1-4 NB = 1797.9575 1-4 EEL = 24378.0242 VDWAALS = 52124.9876 EELEC = -484935.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 257904.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318109.0307 EKtot = 78093.1030 EPtot = -396202.1337 BOND = 1387.2159 ANGLE = 3726.4537 DIHED = 5434.0101 1-4 NB = 1769.2458 1-4 EEL = 24317.6190 VDWAALS = 53505.2511 EELEC = -486341.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 257905.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.0332 EKtot = 78065.5817 EPtot = -396175.6149 BOND = 1364.9669 ANGLE = 3678.5541 DIHED = 5406.5582 1-4 NB = 1775.8818 1-4 EEL = 24384.3270 VDWAALS = 52273.7341 EELEC = -485059.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 257906.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318108.7074 EKtot = 78226.2528 EPtot = -396334.9602 BOND = 1450.4709 ANGLE = 3679.5441 DIHED = 5392.0302 1-4 NB = 1780.3427 1-4 EEL = 24419.8442 VDWAALS = 52441.7512 EELEC = -485498.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 257907.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318108.6552 EKtot = 78011.5813 EPtot = -396120.2365 BOND = 1397.3708 ANGLE = 3712.6029 DIHED = 5433.5508 1-4 NB = 1790.8268 1-4 EEL = 24429.1886 VDWAALS = 52249.3480 EELEC = -485133.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 257908.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318109.1785 EKtot = 78303.8572 EPtot = -396413.0356 BOND = 1382.7860 ANGLE = 3682.6632 DIHED = 5406.5020 1-4 NB = 1797.8721 1-4 EEL = 24410.9296 VDWAALS = 52329.1397 EELEC = -485422.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 257909.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318112.2607 EKtot = 78180.2026 EPtot = -396292.4634 BOND = 1355.9401 ANGLE = 3661.5763 DIHED = 5371.3447 1-4 NB = 1816.0295 1-4 EEL = 24388.7590 VDWAALS = 52618.8771 EELEC = -485504.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 257910.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.0458 EKtot = 78174.6488 EPtot = -396284.6946 BOND = 1384.6217 ANGLE = 3617.4743 DIHED = 5377.9242 1-4 NB = 1819.0573 1-4 EEL = 24460.1942 VDWAALS = 52047.9397 EELEC = -484991.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 257911.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318109.8808 EKtot = 78026.3579 EPtot = -396136.2387 BOND = 1376.6564 ANGLE = 3734.7037 DIHED = 5422.4281 1-4 NB = 1801.5701 1-4 EEL = 24415.8536 VDWAALS = 52325.5839 EELEC = -485213.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 257912.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318110.5313 EKtot = 77914.9199 EPtot = -396025.4511 BOND = 1385.4144 ANGLE = 3728.0838 DIHED = 5415.2839 1-4 NB = 1800.1636 1-4 EEL = 24410.5050 VDWAALS = 52407.7915 EELEC = -485172.6934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 257913.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318109.7353 EKtot = 78097.6377 EPtot = -396207.3730 BOND = 1363.4882 ANGLE = 3671.5985 DIHED = 5368.1023 1-4 NB = 1817.8596 1-4 EEL = 24436.5624 VDWAALS = 52476.8702 EELEC = -485341.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 257914.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.5577 EKtot = 78102.2817 EPtot = -396213.8393 BOND = 1362.9593 ANGLE = 3610.4346 DIHED = 5437.5364 1-4 NB = 1794.9165 1-4 EEL = 24439.4118 VDWAALS = 52434.3956 EELEC = -485293.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 257915.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318111.0325 EKtot = 78100.7004 EPtot = -396211.7329 BOND = 1320.0490 ANGLE = 3691.3726 DIHED = 5427.7800 1-4 NB = 1804.0247 1-4 EEL = 24375.2463 VDWAALS = 52156.7139 EELEC = -484986.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 257916.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318109.4844 EKtot = 77990.2442 EPtot = -396099.7286 BOND = 1410.4690 ANGLE = 3675.8126 DIHED = 5387.6487 1-4 NB = 1814.4661 1-4 EEL = 24339.5314 VDWAALS = 52432.8224 EELEC = -485160.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 257917.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318110.9086 EKtot = 78261.6925 EPtot = -396372.6011 BOND = 1394.8096 ANGLE = 3645.5095 DIHED = 5443.7825 1-4 NB = 1797.3862 1-4 EEL = 24447.6533 VDWAALS = 52854.8413 EELEC = -485956.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 257918.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318110.8198 EKtot = 78343.2142 EPtot = -396454.0340 BOND = 1415.6312 ANGLE = 3689.1332 DIHED = 5414.4617 1-4 NB = 1800.0560 1-4 EEL = 24387.6723 VDWAALS = 52642.3529 EELEC = -485803.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 257919.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318109.9196 EKtot = 78198.0436 EPtot = -396307.9632 BOND = 1391.5735 ANGLE = 3704.8305 DIHED = 5405.5365 1-4 NB = 1813.7791 1-4 EEL = 24391.6693 VDWAALS = 52367.9981 EELEC = -485383.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 257920.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318110.9629 EKtot = 77949.4503 EPtot = -396060.4132 BOND = 1381.2924 ANGLE = 3684.1709 DIHED = 5367.1109 1-4 NB = 1809.8578 1-4 EEL = 24404.8720 VDWAALS = 52832.2819 EELEC = -485539.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 257921.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318111.7551 EKtot = 78228.7959 EPtot = -396340.5510 BOND = 1355.3044 ANGLE = 3742.1889 DIHED = 5388.6767 1-4 NB = 1754.6542 1-4 EEL = 24399.6248 VDWAALS = 52688.6420 EELEC = -485669.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 257922.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318109.7042 EKtot = 78194.9943 EPtot = -396304.6985 BOND = 1366.8908 ANGLE = 3663.8293 DIHED = 5359.5487 1-4 NB = 1822.8497 1-4 EEL = 24439.6175 VDWAALS = 52556.5071 EELEC = -485513.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 257923.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318109.9230 EKtot = 78189.7226 EPtot = -396299.6456 BOND = 1459.0521 ANGLE = 3715.4512 DIHED = 5447.9592 1-4 NB = 1762.5699 1-4 EEL = 24329.2034 VDWAALS = 52399.3121 EELEC = -485413.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 257924.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.6326 EKtot = 78093.8229 EPtot = -396204.4555 BOND = 1389.5064 ANGLE = 3677.4233 DIHED = 5421.3559 1-4 NB = 1771.3376 1-4 EEL = 24383.8331 VDWAALS = 52376.0818 EELEC = -485223.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 257925.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318109.1520 EKtot = 78080.4680 EPtot = -396189.6200 BOND = 1378.2081 ANGLE = 3703.6382 DIHED = 5413.5935 1-4 NB = 1796.9941 1-4 EEL = 24413.3785 VDWAALS = 52418.0034 EELEC = -485313.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 257926.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318109.4418 EKtot = 78099.8852 EPtot = -396209.3271 BOND = 1377.2096 ANGLE = 3665.7866 DIHED = 5403.1213 1-4 NB = 1792.3660 1-4 EEL = 24385.2279 VDWAALS = 52601.0748 EELEC = -485434.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 257927.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318109.3203 EKtot = 78165.0006 EPtot = -396274.3209 BOND = 1373.0267 ANGLE = 3689.4212 DIHED = 5408.9711 1-4 NB = 1795.3841 1-4 EEL = 24446.6403 VDWAALS = 52127.8929 EELEC = -485115.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 257928.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318111.5108 EKtot = 78080.2819 EPtot = -396191.7927 BOND = 1336.4688 ANGLE = 3724.4136 DIHED = 5400.4201 1-4 NB = 1788.7904 1-4 EEL = 24467.3487 VDWAALS = 51920.0268 EELEC = -484829.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 257929.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318111.0370 EKtot = 78274.1141 EPtot = -396385.1511 BOND = 1414.4905 ANGLE = 3683.8374 DIHED = 5348.2274 1-4 NB = 1779.1097 1-4 EEL = 24402.0183 VDWAALS = 52453.5261 EELEC = -485466.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 257930.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318109.0256 EKtot = 78116.5685 EPtot = -396225.5941 BOND = 1394.5538 ANGLE = 3733.2970 DIHED = 5360.9954 1-4 NB = 1765.3378 1-4 EEL = 24369.2492 VDWAALS = 52410.0950 EELEC = -485259.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 257931.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318108.9400 EKtot = 77912.7645 EPtot = -396021.7045 BOND = 1425.9591 ANGLE = 3674.0912 DIHED = 5363.8202 1-4 NB = 1773.1037 1-4 EEL = 24401.7138 VDWAALS = 52249.6904 EELEC = -484910.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 257932.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318109.7477 EKtot = 78049.6837 EPtot = -396159.4313 BOND = 1373.8324 ANGLE = 3742.1599 DIHED = 5351.0194 1-4 NB = 1788.5323 1-4 EEL = 24413.6037 VDWAALS = 52370.1550 EELEC = -485198.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 257933.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318112.1627 EKtot = 78049.5813 EPtot = -396161.7440 BOND = 1393.7036 ANGLE = 3758.5319 DIHED = 5377.6688 1-4 NB = 1772.5038 1-4 EEL = 24370.4637 VDWAALS = 51875.6582 EELEC = -484710.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 257934.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318111.0248 EKtot = 78155.7602 EPtot = -396266.7850 BOND = 1380.2505 ANGLE = 3678.8437 DIHED = 5371.0075 1-4 NB = 1796.8416 1-4 EEL = 24432.6221 VDWAALS = 52708.5225 EELEC = -485634.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 257935.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318110.3436 EKtot = 78148.9203 EPtot = -396259.2640 BOND = 1374.5452 ANGLE = 3739.0975 DIHED = 5359.5003 1-4 NB = 1786.9737 1-4 EEL = 24408.7344 VDWAALS = 52432.2649 EELEC = -485360.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 257936.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318110.8275 EKtot = 78048.4439 EPtot = -396159.2714 BOND = 1411.9685 ANGLE = 3652.6035 DIHED = 5412.4293 1-4 NB = 1786.2936 1-4 EEL = 24383.3230 VDWAALS = 52294.4233 EELEC = -485100.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 257937.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318111.1641 EKtot = 78106.4438 EPtot = -396217.6079 BOND = 1421.5478 ANGLE = 3676.8305 DIHED = 5423.1227 1-4 NB = 1781.2913 1-4 EEL = 24368.7424 VDWAALS = 52666.2254 EELEC = -485555.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 257938.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.5609 EKtot = 78196.1273 EPtot = -396306.6881 BOND = 1391.2518 ANGLE = 3722.1054 DIHED = 5383.7097 1-4 NB = 1775.2484 1-4 EEL = 24382.9316 VDWAALS = 52372.3258 EELEC = -485334.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 257939.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318107.4625 EKtot = 77672.8194 EPtot = -395780.2819 BOND = 1410.7495 ANGLE = 3691.1292 DIHED = 5418.3801 1-4 NB = 1794.7889 1-4 EEL = 24393.6150 VDWAALS = 53041.4779 EELEC = -485530.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 257940.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.1926 EKtot = 77985.4398 EPtot = -396095.6324 BOND = 1386.3919 ANGLE = 3734.8505 DIHED = 5401.0993 1-4 NB = 1765.9938 1-4 EEL = 24347.7688 VDWAALS = 52600.5743 EELEC = -485332.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 257941.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318109.0215 EKtot = 78115.8141 EPtot = -396224.8357 BOND = 1378.1669 ANGLE = 3656.6622 DIHED = 5432.8621 1-4 NB = 1777.1153 1-4 EEL = 24474.8551 VDWAALS = 52109.1413 EELEC = -485053.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 257942.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318109.8899 EKtot = 78183.3113 EPtot = -396293.2012 BOND = 1324.4184 ANGLE = 3670.6210 DIHED = 5424.1607 1-4 NB = 1816.6465 1-4 EEL = 24373.5622 VDWAALS = 52345.2190 EELEC = -485247.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 257943.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318110.6687 EKtot = 77952.0542 EPtot = -396062.7229 BOND = 1298.3396 ANGLE = 3609.1566 DIHED = 5386.6944 1-4 NB = 1836.2884 1-4 EEL = 24485.4297 VDWAALS = 52240.7915 EELEC = -484919.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 257944.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318108.7291 EKtot = 78190.3657 EPtot = -396299.0948 BOND = 1399.2291 ANGLE = 3670.7925 DIHED = 5436.9583 1-4 NB = 1774.9533 1-4 EEL = 24411.3295 VDWAALS = 52182.1542 EELEC = -485174.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 257945.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318110.1949 EKtot = 78378.1272 EPtot = -396488.3220 BOND = 1364.5082 ANGLE = 3662.4669 DIHED = 5386.6329 1-4 NB = 1821.0194 1-4 EEL = 24369.6586 VDWAALS = 52332.5785 EELEC = -485425.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 257946.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318109.9664 EKtot = 78150.0214 EPtot = -396259.9878 BOND = 1416.8517 ANGLE = 3704.8877 DIHED = 5374.1120 1-4 NB = 1773.7189 1-4 EEL = 24354.3387 VDWAALS = 52445.4472 EELEC = -485329.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 257947.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318109.3238 EKtot = 78011.5542 EPtot = -396120.8781 BOND = 1447.9324 ANGLE = 3767.9391 DIHED = 5422.3131 1-4 NB = 1783.1972 1-4 EEL = 24404.4732 VDWAALS = 52175.4852 EELEC = -485122.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 257948.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -318108.3888 EKtot = 77654.9508 EPtot = -395763.3396 BOND = 1400.7559 ANGLE = 3760.6652 DIHED = 5401.9196 1-4 NB = 1788.9939 1-4 EEL = 24343.7238 VDWAALS = 52453.1772 EELEC = -484912.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 257949.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318109.8165 EKtot = 78051.1222 EPtot = -396160.9387 BOND = 1441.8049 ANGLE = 3729.7684 DIHED = 5378.8570 1-4 NB = 1784.3546 1-4 EEL = 24292.4773 VDWAALS = 52016.5920 EELEC = -484804.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 257950.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.5749 EKtot = 78175.9726 EPtot = -396285.5475 BOND = 1402.5365 ANGLE = 3771.8355 DIHED = 5401.3482 1-4 NB = 1769.7713 1-4 EEL = 24343.4263 VDWAALS = 52352.2881 EELEC = -485326.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 257951.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.4402 EKtot = 78090.3478 EPtot = -396200.7880 BOND = 1381.6983 ANGLE = 3750.1355 DIHED = 5431.0794 1-4 NB = 1783.9071 1-4 EEL = 24441.8979 VDWAALS = 52665.2978 EELEC = -485654.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 257952.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318107.9982 EKtot = 78217.0528 EPtot = -396325.0510 BOND = 1458.5958 ANGLE = 3675.5446 DIHED = 5407.2162 1-4 NB = 1794.2376 1-4 EEL = 24398.4382 VDWAALS = 52687.6728 EELEC = -485746.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 257953.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318110.1604 EKtot = 78368.8863 EPtot = -396479.0467 BOND = 1322.1098 ANGLE = 3647.7634 DIHED = 5407.2451 1-4 NB = 1799.4238 1-4 EEL = 24452.9720 VDWAALS = 52401.8763 EELEC = -485510.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 257954.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318109.3827 EKtot = 78258.3449 EPtot = -396367.7276 BOND = 1412.1365 ANGLE = 3662.8724 DIHED = 5401.8421 1-4 NB = 1797.2976 1-4 EEL = 24414.3967 VDWAALS = 52377.9390 EELEC = -485434.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 257955.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318109.9804 EKtot = 78051.2643 EPtot = -396161.2447 BOND = 1389.5667 ANGLE = 3615.7301 DIHED = 5393.2308 1-4 NB = 1799.1256 1-4 EEL = 24399.4558 VDWAALS = 52851.2153 EELEC = -485609.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 257956.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318109.6082 EKtot = 77997.0377 EPtot = -396106.6460 BOND = 1431.6983 ANGLE = 3712.3798 DIHED = 5412.5346 1-4 NB = 1773.7095 1-4 EEL = 24370.9156 VDWAALS = 52519.2696 EELEC = -485327.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 257957.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318109.7834 EKtot = 78223.3766 EPtot = -396333.1600 BOND = 1413.6705 ANGLE = 3683.5563 DIHED = 5370.7861 1-4 NB = 1786.2451 1-4 EEL = 24396.2455 VDWAALS = 52349.7872 EELEC = -485333.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 257958.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318110.2881 EKtot = 77929.2923 EPtot = -396039.5804 BOND = 1402.3788 ANGLE = 3716.4579 DIHED = 5432.5779 1-4 NB = 1764.4772 1-4 EEL = 24355.1529 VDWAALS = 52443.5504 EELEC = -485154.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 257959.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.9077 EKtot = 78093.9697 EPtot = -396204.8774 BOND = 1347.0087 ANGLE = 3642.1237 DIHED = 5390.1875 1-4 NB = 1798.1549 1-4 EEL = 24454.9427 VDWAALS = 52555.0582 EELEC = -485392.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 257960.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318109.4238 EKtot = 78261.1614 EPtot = -396370.5851 BOND = 1403.1754 ANGLE = 3707.7778 DIHED = 5409.7610 1-4 NB = 1773.4201 1-4 EEL = 24349.8483 VDWAALS = 52443.7154 EELEC = -485458.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 257961.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318108.5540 EKtot = 78195.3180 EPtot = -396303.8721 BOND = 1436.6800 ANGLE = 3701.2992 DIHED = 5417.0838 1-4 NB = 1773.1144 1-4 EEL = 24345.4671 VDWAALS = 52347.3873 EELEC = -485324.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 257962.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318108.5737 EKtot = 78001.7921 EPtot = -396110.3658 BOND = 1413.1105 ANGLE = 3674.8174 DIHED = 5352.1616 1-4 NB = 1767.1732 1-4 EEL = 24357.3599 VDWAALS = 52256.7928 EELEC = -484931.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 257963.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318109.8785 EKtot = 77938.7185 EPtot = -396048.5969 BOND = 1384.4214 ANGLE = 3714.6990 DIHED = 5376.8819 1-4 NB = 1797.3959 1-4 EEL = 24417.5365 VDWAALS = 52211.1380 EELEC = -484950.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 257964.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318111.2627 EKtot = 78247.7292 EPtot = -396358.9919 BOND = 1382.1130 ANGLE = 3782.3413 DIHED = 5407.4982 1-4 NB = 1777.1552 1-4 EEL = 24396.0003 VDWAALS = 52273.3282 EELEC = -485377.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 257965.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.4699 EKtot = 78121.7319 EPtot = -396232.2018 BOND = 1398.8182 ANGLE = 3706.9134 DIHED = 5396.4306 1-4 NB = 1800.1397 1-4 EEL = 24452.5145 VDWAALS = 52933.9730 EELEC = -485920.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 257966.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.8310 EKtot = 78174.3373 EPtot = -396285.1683 BOND = 1411.0965 ANGLE = 3794.9559 DIHED = 5448.7385 1-4 NB = 1798.8764 1-4 EEL = 24360.2638 VDWAALS = 52444.3464 EELEC = -485543.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 257967.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.3545 EKtot = 78214.6913 EPtot = -396325.0458 BOND = 1425.9355 ANGLE = 3779.8836 DIHED = 5416.3583 1-4 NB = 1773.6392 1-4 EEL = 24369.3643 VDWAALS = 52505.3216 EELEC = -485595.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 257968.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318111.0296 EKtot = 78311.3481 EPtot = -396422.3777 BOND = 1387.9959 ANGLE = 3778.2815 DIHED = 5396.5324 1-4 NB = 1838.0122 1-4 EEL = 24458.6758 VDWAALS = 52447.3063 EELEC = -485729.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 257969.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318111.8660 EKtot = 78419.6197 EPtot = -396531.4856 BOND = 1382.2011 ANGLE = 3789.0175 DIHED = 5417.1069 1-4 NB = 1770.5674 1-4 EEL = 24398.0330 VDWAALS = 52597.7673 EELEC = -485886.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 257970.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.6562 EKtot = 78121.6286 EPtot = -396232.2847 BOND = 1367.9104 ANGLE = 3741.9069 DIHED = 5445.5868 1-4 NB = 1787.2802 1-4 EEL = 24392.6284 VDWAALS = 51812.2598 EELEC = -484779.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 257971.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318109.4629 EKtot = 77963.2181 EPtot = -396072.6810 BOND = 1411.9254 ANGLE = 3732.5452 DIHED = 5417.4937 1-4 NB = 1819.9349 1-4 EEL = 24375.9876 VDWAALS = 52329.3159 EELEC = -485159.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 257972.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318110.6576 EKtot = 78230.4058 EPtot = -396341.0634 BOND = 1405.7304 ANGLE = 3812.4249 DIHED = 5403.4088 1-4 NB = 1743.9652 1-4 EEL = 24337.2797 VDWAALS = 52425.8933 EELEC = -485469.7657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 257973.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318110.9698 EKtot = 78296.0139 EPtot = -396406.9837 BOND = 1400.1846 ANGLE = 3723.1760 DIHED = 5422.7465 1-4 NB = 1766.3359 1-4 EEL = 24406.3588 VDWAALS = 52374.6699 EELEC = -485500.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 257974.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318109.6001 EKtot = 77897.6528 EPtot = -396007.2530 BOND = 1426.0294 ANGLE = 3737.7606 DIHED = 5391.6617 1-4 NB = 1779.8068 1-4 EEL = 24399.1065 VDWAALS = 52763.6774 EELEC = -485505.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 257975.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.0341 EKtot = 78021.0076 EPtot = -396130.0417 BOND = 1415.3179 ANGLE = 3672.1560 DIHED = 5397.0828 1-4 NB = 1780.1112 1-4 EEL = 24362.9451 VDWAALS = 52863.3401 EELEC = -485620.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9090E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 257976.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.8584 EKtot = 78178.3465 EPtot = -396288.2049 BOND = 1475.1643 ANGLE = 3704.0111 DIHED = 5412.9140 1-4 NB = 1830.6083 1-4 EEL = 24454.0263 VDWAALS = 52482.4844 EELEC = -485647.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 257977.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318110.3691 EKtot = 78357.9796 EPtot = -396468.3487 BOND = 1395.8753 ANGLE = 3755.6501 DIHED = 5374.4258 1-4 NB = 1797.9543 1-4 EEL = 24344.6273 VDWAALS = 52759.1206 EELEC = -485896.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 257978.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318110.0734 EKtot = 77942.5597 EPtot = -396052.6330 BOND = 1389.1314 ANGLE = 3748.6311 DIHED = 5396.2172 1-4 NB = 1820.6689 1-4 EEL = 24385.6168 VDWAALS = 52072.7783 EELEC = -484865.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 257979.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318112.0246 EKtot = 78242.0517 EPtot = -396354.0764 BOND = 1360.7372 ANGLE = 3777.1304 DIHED = 5391.0432 1-4 NB = 1812.0627 1-4 EEL = 24369.5213 VDWAALS = 52092.0334 EELEC = -485156.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 257980.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.4238 EKtot = 78089.2419 EPtot = -396199.6657 BOND = 1421.0196 ANGLE = 3728.1105 DIHED = 5417.1279 1-4 NB = 1781.2354 1-4 EEL = 24392.6268 VDWAALS = 52358.2852 EELEC = -485298.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 257981.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318109.6503 EKtot = 78231.1890 EPtot = -396340.8394 BOND = 1384.5581 ANGLE = 3747.4000 DIHED = 5421.8127 1-4 NB = 1783.0075 1-4 EEL = 24390.1599 VDWAALS = 52207.9112 EELEC = -485275.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 257982.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318111.0392 EKtot = 78032.9929 EPtot = -396144.0321 BOND = 1416.6609 ANGLE = 3708.7623 DIHED = 5381.5263 1-4 NB = 1798.9966 1-4 EEL = 24388.4732 VDWAALS = 52934.6041 EELEC = -485773.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7206E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 257983.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318110.9414 EKtot = 77776.6948 EPtot = -395887.6362 BOND = 1393.2619 ANGLE = 3696.7136 DIHED = 5429.2551 1-4 NB = 1790.2180 1-4 EEL = 24458.6109 VDWAALS = 52012.2788 EELEC = -484667.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 257984.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318109.4426 EKtot = 78129.5086 EPtot = -396238.9512 BOND = 1380.9795 ANGLE = 3720.1472 DIHED = 5398.2481 1-4 NB = 1784.7234 1-4 EEL = 24345.3124 VDWAALS = 52889.7762 EELEC = -485758.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 257985.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318109.9704 EKtot = 77925.3805 EPtot = -396035.3508 BOND = 1406.2279 ANGLE = 3732.5704 DIHED = 5410.1666 1-4 NB = 1767.4729 1-4 EEL = 24403.6577 VDWAALS = 52612.0110 EELEC = -485367.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 257986.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318110.5929 EKtot = 78098.6443 EPtot = -396209.2372 BOND = 1325.8492 ANGLE = 3755.1057 DIHED = 5418.2362 1-4 NB = 1811.3453 1-4 EEL = 24413.1048 VDWAALS = 52217.4329 EELEC = -485150.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 257987.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318110.3676 EKtot = 78266.4536 EPtot = -396376.8213 BOND = 1410.6491 ANGLE = 3726.1203 DIHED = 5410.8932 1-4 NB = 1818.8773 1-4 EEL = 24372.1996 VDWAALS = 52873.3221 EELEC = -485988.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 257988.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318109.6459 EKtot = 78227.2461 EPtot = -396336.8920 BOND = 1383.3626 ANGLE = 3718.5284 DIHED = 5411.1894 1-4 NB = 1764.8207 1-4 EEL = 24381.5305 VDWAALS = 52561.2136 EELEC = -485557.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 257989.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318111.1323 EKtot = 77965.8476 EPtot = -396076.9798 BOND = 1399.1397 ANGLE = 3691.6150 DIHED = 5393.8135 1-4 NB = 1793.0899 1-4 EEL = 24446.3349 VDWAALS = 52114.3911 EELEC = -484915.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 257990.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.7600 EKtot = 78213.5635 EPtot = -396324.3235 BOND = 1382.9504 ANGLE = 3682.8176 DIHED = 5377.6425 1-4 NB = 1815.4693 1-4 EEL = 24380.2573 VDWAALS = 52304.9349 EELEC = -485268.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 257991.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318110.0865 EKtot = 78328.7399 EPtot = -396438.8264 BOND = 1428.1169 ANGLE = 3731.8397 DIHED = 5400.4201 1-4 NB = 1784.2164 1-4 EEL = 24281.9870 VDWAALS = 52664.6959 EELEC = -485730.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 257992.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318109.4326 EKtot = 77848.8798 EPtot = -395958.3124 BOND = 1343.3148 ANGLE = 3742.0913 DIHED = 5383.3812 1-4 NB = 1792.9540 1-4 EEL = 24427.0609 VDWAALS = 52560.4382 EELEC = -485207.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 257993.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318108.7783 EKtot = 77939.1995 EPtot = -396047.9778 BOND = 1408.9634 ANGLE = 3716.0977 DIHED = 5345.6875 1-4 NB = 1766.8663 1-4 EEL = 24354.8088 VDWAALS = 52585.0328 EELEC = -485225.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 257994.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.1760 EKtot = 78064.8691 EPtot = -396175.0451 BOND = 1421.8336 ANGLE = 3673.7462 DIHED = 5400.7093 1-4 NB = 1814.9406 1-4 EEL = 24372.7753 VDWAALS = 52848.9365 EELEC = -485707.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 257995.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318110.2961 EKtot = 78064.3812 EPtot = -396174.6773 BOND = 1399.4624 ANGLE = 3785.0632 DIHED = 5378.8672 1-4 NB = 1784.4320 1-4 EEL = 24436.7432 VDWAALS = 52243.4766 EELEC = -485202.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 257996.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318112.0250 EKtot = 78152.3437 EPtot = -396264.3687 BOND = 1358.4354 ANGLE = 3649.7809 DIHED = 5372.3271 1-4 NB = 1795.5277 1-4 EEL = 24388.1649 VDWAALS = 52039.0301 EELEC = -484867.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 257997.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318109.1980 EKtot = 77937.0714 EPtot = -396046.2694 BOND = 1413.7876 ANGLE = 3698.2178 DIHED = 5379.1240 1-4 NB = 1787.1778 1-4 EEL = 24389.5796 VDWAALS = 52202.9125 EELEC = -484917.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 257998.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.4183 EKtot = 77969.9492 EPtot = -396079.3674 BOND = 1389.9747 ANGLE = 3803.0263 DIHED = 5370.5102 1-4 NB = 1758.9393 1-4 EEL = 24339.1868 VDWAALS = 52688.4751 EELEC = -485429.4799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 257999.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318109.4667 EKtot = 78170.0546 EPtot = -396279.5213 BOND = 1414.1668 ANGLE = 3660.5348 DIHED = 5393.5549 1-4 NB = 1800.6315 1-4 EEL = 24372.5589 VDWAALS = 52349.9149 EELEC = -485270.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 258000.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318110.7426 EKtot = 78236.9383 EPtot = -396347.6809 BOND = 1407.9473 ANGLE = 3654.8406 DIHED = 5468.2947 1-4 NB = 1797.8874 1-4 EEL = 24416.6013 VDWAALS = 52656.1957 EELEC = -485749.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 258001.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318109.7908 EKtot = 78073.5192 EPtot = -396183.3101 BOND = 1375.4717 ANGLE = 3743.6940 DIHED = 5379.5649 1-4 NB = 1795.5340 1-4 EEL = 24385.3279 VDWAALS = 52133.7759 EELEC = -484996.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 258002.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318110.0611 EKtot = 77972.4276 EPtot = -396082.4886 BOND = 1419.8707 ANGLE = 3725.7291 DIHED = 5420.4937 1-4 NB = 1792.6054 1-4 EEL = 24427.5964 VDWAALS = 52583.2709 EELEC = -485452.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 258003.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318109.9834 EKtot = 78220.8077 EPtot = -396330.7911 BOND = 1398.9158 ANGLE = 3661.9239 DIHED = 5381.1475 1-4 NB = 1798.2076 1-4 EEL = 24453.5795 VDWAALS = 52802.1544 EELEC = -485826.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 258004.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318109.5264 EKtot = 78187.2889 EPtot = -396296.8153 BOND = 1370.3489 ANGLE = 3678.6371 DIHED = 5391.0809 1-4 NB = 1786.5139 1-4 EEL = 24405.5979 VDWAALS = 52526.9732 EELEC = -485455.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 258005.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318111.1574 EKtot = 78376.6413 EPtot = -396487.7988 BOND = 1360.6601 ANGLE = 3674.5517 DIHED = 5390.3766 1-4 NB = 1791.7801 1-4 EEL = 24299.2822 VDWAALS = 52756.1596 EELEC = -485760.6091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 258006.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318111.6476 EKtot = 78310.2651 EPtot = -396421.9128 BOND = 1375.4993 ANGLE = 3657.9005 DIHED = 5383.2063 1-4 NB = 1810.1134 1-4 EEL = 24353.2500 VDWAALS = 52438.8995 EELEC = -485440.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 258007.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318111.1425 EKtot = 78103.9672 EPtot = -396215.1097 BOND = 1343.9634 ANGLE = 3638.7463 DIHED = 5386.3459 1-4 NB = 1814.5902 1-4 EEL = 24460.0647 VDWAALS = 52714.0894 EELEC = -485572.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 258008.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318110.3093 EKtot = 78283.2365 EPtot = -396393.5458 BOND = 1378.2772 ANGLE = 3738.5184 DIHED = 5433.0427 1-4 NB = 1785.0156 1-4 EEL = 24426.1291 VDWAALS = 52770.4933 EELEC = -485925.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 258009.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318110.0099 EKtot = 78219.6124 EPtot = -396329.6223 BOND = 1373.8347 ANGLE = 3706.8259 DIHED = 5372.5804 1-4 NB = 1813.9454 1-4 EEL = 24358.2322 VDWAALS = 52028.9170 EELEC = -484983.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 258010.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318108.4177 EKtot = 77874.6732 EPtot = -395983.0908 BOND = 1385.7568 ANGLE = 3693.5254 DIHED = 5371.8494 1-4 NB = 1813.4172 1-4 EEL = 24431.5467 VDWAALS = 52526.4440 EELEC = -485205.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 258011.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318107.4707 EKtot = 77974.4169 EPtot = -396081.8877 BOND = 1410.9417 ANGLE = 3719.3634 DIHED = 5373.8843 1-4 NB = 1828.1886 1-4 EEL = 24442.6270 VDWAALS = 52970.7420 EELEC = -485827.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 258012.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318110.5538 EKtot = 77965.9707 EPtot = -396076.5245 BOND = 1340.2328 ANGLE = 3645.5267 DIHED = 5381.2637 1-4 NB = 1795.4921 1-4 EEL = 24404.3342 VDWAALS = 53362.2068 EELEC = -486005.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 258013.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318111.0770 EKtot = 78273.5868 EPtot = -396384.6638 BOND = 1397.7997 ANGLE = 3689.4872 DIHED = 5389.9676 1-4 NB = 1801.9114 1-4 EEL = 24365.9058 VDWAALS = 52100.3719 EELEC = -485130.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 258014.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318109.2374 EKtot = 78084.7097 EPtot = -396193.9471 BOND = 1406.3580 ANGLE = 3749.6308 DIHED = 5415.6628 1-4 NB = 1791.2065 1-4 EEL = 24354.7444 VDWAALS = 52033.6879 EELEC = -484945.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 258015.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318112.0387 EKtot = 78276.5528 EPtot = -396388.5915 BOND = 1422.1094 ANGLE = 3710.4211 DIHED = 5415.0663 1-4 NB = 1766.3533 1-4 EEL = 24372.1195 VDWAALS = 52132.7406 EELEC = -485207.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 258016.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318109.3250 EKtot = 77829.5211 EPtot = -395938.8461 BOND = 1443.5673 ANGLE = 3744.8172 DIHED = 5416.8249 1-4 NB = 1800.1544 1-4 EEL = 24354.0040 VDWAALS = 52491.2764 EELEC = -485189.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 258017.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318110.5703 EKtot = 78034.9648 EPtot = -396145.5352 BOND = 1398.6107 ANGLE = 3646.2279 DIHED = 5355.4220 1-4 NB = 1815.2797 1-4 EEL = 24402.9990 VDWAALS = 52046.2026 EELEC = -484810.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 258018.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318109.6438 EKtot = 78293.7093 EPtot = -396403.3532 BOND = 1414.1766 ANGLE = 3745.0840 DIHED = 5365.7507 1-4 NB = 1771.9062 1-4 EEL = 24320.8937 VDWAALS = 52125.0194 EELEC = -485146.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 258019.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318110.0693 EKtot = 78085.6556 EPtot = -396195.7248 BOND = 1384.9162 ANGLE = 3797.2279 DIHED = 5372.4353 1-4 NB = 1764.1359 1-4 EEL = 24307.3846 VDWAALS = 52063.1839 EELEC = -484885.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 258020.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318110.6142 EKtot = 78325.9476 EPtot = -396436.5619 BOND = 1375.4967 ANGLE = 3763.4418 DIHED = 5409.0206 1-4 NB = 1783.5475 1-4 EEL = 24366.3891 VDWAALS = 53306.0584 EELEC = -486440.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 258021.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.5256 EKtot = 78175.7738 EPtot = -396286.2994 BOND = 1406.4783 ANGLE = 3743.3483 DIHED = 5418.3678 1-4 NB = 1770.1817 1-4 EEL = 24390.3544 VDWAALS = 52469.4658 EELEC = -485484.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 258022.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.9687 EKtot = 78201.2425 EPtot = -396311.2112 BOND = 1366.2133 ANGLE = 3733.7223 DIHED = 5369.6336 1-4 NB = 1792.6105 1-4 EEL = 24414.7578 VDWAALS = 52375.9397 EELEC = -485364.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 258023.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318109.5106 EKtot = 78095.0204 EPtot = -396204.5310 BOND = 1355.1527 ANGLE = 3789.4885 DIHED = 5430.6139 1-4 NB = 1767.6833 1-4 EEL = 24305.0602 VDWAALS = 52419.2419 EELEC = -485271.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 258024.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318110.1139 EKtot = 78149.5238 EPtot = -396259.6377 BOND = 1391.0272 ANGLE = 3683.2123 DIHED = 5371.2512 1-4 NB = 1771.1069 1-4 EEL = 24346.1065 VDWAALS = 52162.0602 EELEC = -484984.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 258025.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318111.1237 EKtot = 78141.1921 EPtot = -396252.3157 BOND = 1368.4860 ANGLE = 3714.1137 DIHED = 5412.6085 1-4 NB = 1754.5095 1-4 EEL = 24361.0384 VDWAALS = 52508.8423 EELEC = -485371.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 258026.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318109.6244 EKtot = 78119.3147 EPtot = -396228.9392 BOND = 1411.5215 ANGLE = 3730.5426 DIHED = 5398.1610 1-4 NB = 1789.0250 1-4 EEL = 24305.9613 VDWAALS = 52471.1651 EELEC = -485335.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 258027.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318109.4783 EKtot = 78128.8231 EPtot = -396238.3014 BOND = 1389.5865 ANGLE = 3750.0110 DIHED = 5351.5138 1-4 NB = 1802.1199 1-4 EEL = 24365.8636 VDWAALS = 52840.3114 EELEC = -485737.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 258028.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318109.4810 EKtot = 77976.7856 EPtot = -396086.2666 BOND = 1432.8059 ANGLE = 3677.0292 DIHED = 5398.0534 1-4 NB = 1757.5348 1-4 EEL = 24363.2704 VDWAALS = 52088.4340 EELEC = -484803.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 258029.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318108.1718 EKtot = 78274.7700 EPtot = -396382.9418 BOND = 1411.0343 ANGLE = 3715.8478 DIHED = 5375.2696 1-4 NB = 1792.8039 1-4 EEL = 24345.1137 VDWAALS = 52319.3775 EELEC = -485342.3887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 258030.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.1831 EKtot = 78019.2413 EPtot = -396128.4244 BOND = 1329.7019 ANGLE = 3799.7901 DIHED = 5399.8839 1-4 NB = 1788.0391 1-4 EEL = 24382.9438 VDWAALS = 52773.0940 EELEC = -485601.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 258031.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318110.4315 EKtot = 78004.2092 EPtot = -396114.6408 BOND = 1431.7046 ANGLE = 3698.1743 DIHED = 5407.2696 1-4 NB = 1795.7231 1-4 EEL = 24371.2464 VDWAALS = 52657.9396 EELEC = -485476.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 258032.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.2454 EKtot = 78039.5359 EPtot = -396149.7813 BOND = 1406.3042 ANGLE = 3745.3545 DIHED = 5371.6826 1-4 NB = 1784.7089 1-4 EEL = 24365.0531 VDWAALS = 52347.6870 EELEC = -485170.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 258033.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318108.5771 EKtot = 78026.3442 EPtot = -396134.9214 BOND = 1367.6162 ANGLE = 3708.7191 DIHED = 5410.3009 1-4 NB = 1792.8414 1-4 EEL = 24392.6959 VDWAALS = 52680.1047 EELEC = -485487.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 258034.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318109.1598 EKtot = 78229.2037 EPtot = -396338.3635 BOND = 1374.6422 ANGLE = 3735.8282 DIHED = 5401.1792 1-4 NB = 1814.0352 1-4 EEL = 24410.2470 VDWAALS = 52398.2163 EELEC = -485472.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 258035.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318108.1999 EKtot = 78052.2780 EPtot = -396160.4779 BOND = 1433.8020 ANGLE = 3763.0710 DIHED = 5349.8840 1-4 NB = 1779.6401 1-4 EEL = 24388.5267 VDWAALS = 52782.6499 EELEC = -485658.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 258036.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318109.8660 EKtot = 78264.6903 EPtot = -396374.5562 BOND = 1425.3763 ANGLE = 3645.2377 DIHED = 5414.7124 1-4 NB = 1794.1298 1-4 EEL = 24330.2369 VDWAALS = 52577.4840 EELEC = -485561.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7481E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 258037.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318108.6434 EKtot = 78213.0641 EPtot = -396321.7074 BOND = 1406.7250 ANGLE = 3713.7705 DIHED = 5380.5007 1-4 NB = 1772.2305 1-4 EEL = 24309.1330 VDWAALS = 52350.7671 EELEC = -485254.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 258038.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318111.4902 EKtot = 78324.9186 EPtot = -396436.4087 BOND = 1384.3855 ANGLE = 3650.1421 DIHED = 5389.1684 1-4 NB = 1784.8869 1-4 EEL = 24440.4561 VDWAALS = 52484.3896 EELEC = -485569.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 258039.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318110.5601 EKtot = 78308.8361 EPtot = -396419.3963 BOND = 1390.3183 ANGLE = 3641.9031 DIHED = 5368.6343 1-4 NB = 1799.4563 1-4 EEL = 24394.8496 VDWAALS = 52974.8085 EELEC = -485989.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 258040.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318109.1812 EKtot = 78240.5822 EPtot = -396349.7633 BOND = 1366.6042 ANGLE = 3782.0035 DIHED = 5385.4406 1-4 NB = 1767.5294 1-4 EEL = 24306.8785 VDWAALS = 52226.9980 EELEC = -485185.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 258041.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318111.1411 EKtot = 78041.9318 EPtot = -396153.0729 BOND = 1385.6424 ANGLE = 3716.1548 DIHED = 5412.9080 1-4 NB = 1772.3068 1-4 EEL = 24327.0035 VDWAALS = 52309.2648 EELEC = -485076.3531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 258042.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318110.7667 EKtot = 77989.1282 EPtot = -396099.8949 BOND = 1422.9308 ANGLE = 3661.2578 DIHED = 5362.4582 1-4 NB = 1758.0480 1-4 EEL = 24332.0584 VDWAALS = 52468.9260 EELEC = -485105.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 258043.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318111.0618 EKtot = 78149.9501 EPtot = -396261.0120 BOND = 1333.6912 ANGLE = 3716.1011 DIHED = 5361.0165 1-4 NB = 1794.7255 1-4 EEL = 24397.9570 VDWAALS = 52988.1906 EELEC = -485852.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 258044.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.2777 EKtot = 77984.6323 EPtot = -396094.9100 BOND = 1345.6711 ANGLE = 3732.0254 DIHED = 5378.5840 1-4 NB = 1796.5067 1-4 EEL = 24401.0768 VDWAALS = 51905.1996 EELEC = -484653.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 258045.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.8932 EKtot = 78186.1873 EPtot = -396297.0805 BOND = 1374.3377 ANGLE = 3749.4855 DIHED = 5388.2763 1-4 NB = 1750.6031 1-4 EEL = 24314.9913 VDWAALS = 52185.9340 EELEC = -485060.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 258046.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318108.9857 EKtot = 77812.5504 EPtot = -395921.5361 BOND = 1418.1395 ANGLE = 3727.2668 DIHED = 5355.7719 1-4 NB = 1816.9553 1-4 EEL = 24330.7175 VDWAALS = 52145.9868 EELEC = -484716.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 258047.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318111.2636 EKtot = 78358.0980 EPtot = -396469.3616 BOND = 1367.4042 ANGLE = 3771.1849 DIHED = 5381.4835 1-4 NB = 1829.2212 1-4 EEL = 24388.6970 VDWAALS = 52207.1531 EELEC = -485414.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 258048.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318111.5420 EKtot = 78228.0851 EPtot = -396339.6271 BOND = 1336.7607 ANGLE = 3721.7112 DIHED = 5378.8087 1-4 NB = 1779.2790 1-4 EEL = 24335.4891 VDWAALS = 52343.5866 EELEC = -485235.2624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 258049.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.9436 EKtot = 78066.4147 EPtot = -396177.3583 BOND = 1399.1777 ANGLE = 3701.6986 DIHED = 5399.8841 1-4 NB = 1771.5291 1-4 EEL = 24466.0056 VDWAALS = 52536.8921 EELEC = -485452.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 258050.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318112.0170 EKtot = 78275.7484 EPtot = -396387.7654 BOND = 1360.9428 ANGLE = 3745.7066 DIHED = 5349.0971 1-4 NB = 1813.5081 1-4 EEL = 24373.7312 VDWAALS = 52606.1281 EELEC = -485636.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6149E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 258051.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318110.0689 EKtot = 77934.3060 EPtot = -396044.3749 BOND = 1334.0786 ANGLE = 3755.6864 DIHED = 5370.5458 1-4 NB = 1837.7602 1-4 EEL = 24420.5925 VDWAALS = 52267.5873 EELEC = -485030.6256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 258052.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.6843 EKtot = 78258.2690 EPtot = -396368.9533 BOND = 1384.5939 ANGLE = 3752.4267 DIHED = 5396.4823 1-4 NB = 1802.0759 1-4 EEL = 24372.2575 VDWAALS = 52467.7709 EELEC = -485544.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 258053.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318109.0999 EKtot = 78028.8171 EPtot = -396137.9170 BOND = 1410.3115 ANGLE = 3705.0285 DIHED = 5385.2865 1-4 NB = 1811.5761 1-4 EEL = 24366.9936 VDWAALS = 52320.3293 EELEC = -485137.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 258054.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318111.2851 EKtot = 78109.9396 EPtot = -396221.2247 BOND = 1392.8473 ANGLE = 3703.5227 DIHED = 5399.1420 1-4 NB = 1804.4286 1-4 EEL = 24392.5979 VDWAALS = 52014.0934 EELEC = -484927.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 258055.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318109.4246 EKtot = 77836.2256 EPtot = -395945.6503 BOND = 1405.1484 ANGLE = 3782.2471 DIHED = 5377.7615 1-4 NB = 1799.4633 1-4 EEL = 24403.6812 VDWAALS = 52526.2726 EELEC = -485240.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 258056.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.7474 EKtot = 78185.5636 EPtot = -396296.3110 BOND = 1367.0310 ANGLE = 3798.7571 DIHED = 5373.3613 1-4 NB = 1812.9491 1-4 EEL = 24430.3000 VDWAALS = 52661.8723 EELEC = -485740.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 258057.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318110.5265 EKtot = 78053.0918 EPtot = -396163.6183 BOND = 1422.5839 ANGLE = 3698.1836 DIHED = 5367.0613 1-4 NB = 1803.8412 1-4 EEL = 24468.6495 VDWAALS = 52430.8997 EELEC = -485354.8375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 258058.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318110.1376 EKtot = 78099.6764 EPtot = -396209.8140 BOND = 1333.5598 ANGLE = 3724.7055 DIHED = 5346.0055 1-4 NB = 1795.3541 1-4 EEL = 24431.3828 VDWAALS = 52493.1749 EELEC = -485333.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 258059.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318109.8705 EKtot = 77925.7783 EPtot = -396035.6488 BOND = 1413.8948 ANGLE = 3742.0114 DIHED = 5398.1971 1-4 NB = 1774.7032 1-4 EEL = 24385.9690 VDWAALS = 51751.8325 EELEC = -484502.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 258060.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318111.6125 EKtot = 78380.2270 EPtot = -396491.8395 BOND = 1384.9865 ANGLE = 3635.1225 DIHED = 5348.7230 1-4 NB = 1813.9003 1-4 EEL = 24454.6334 VDWAALS = 52916.1519 EELEC = -486045.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 258061.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318111.3399 EKtot = 78376.7783 EPtot = -396488.1182 BOND = 1418.2542 ANGLE = 3694.2775 DIHED = 5382.8457 1-4 NB = 1745.0792 1-4 EEL = 24355.1488 VDWAALS = 52644.5211 EELEC = -485728.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 258062.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318108.7066 EKtot = 77778.9930 EPtot = -395887.6996 BOND = 1396.2064 ANGLE = 3717.2882 DIHED = 5370.0348 1-4 NB = 1785.7054 1-4 EEL = 24336.7635 VDWAALS = 52241.3486 EELEC = -484735.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 258063.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.3980 EKtot = 78216.3762 EPtot = -396326.7742 BOND = 1406.5253 ANGLE = 3682.5266 DIHED = 5380.6549 1-4 NB = 1835.2618 1-4 EEL = 24407.1716 VDWAALS = 52836.4991 EELEC = -485875.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 258064.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318109.3967 EKtot = 78070.0542 EPtot = -396179.4509 BOND = 1338.0253 ANGLE = 3673.1422 DIHED = 5341.2674 1-4 NB = 1785.4874 1-4 EEL = 24318.6390 VDWAALS = 52090.3369 EELEC = -484726.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 258065.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318111.7212 EKtot = 78128.4675 EPtot = -396240.1887 BOND = 1387.0971 ANGLE = 3628.2578 DIHED = 5373.4847 1-4 NB = 1807.6996 1-4 EEL = 24419.0116 VDWAALS = 52013.2940 EELEC = -484869.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 258066.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.5198 EKtot = 78185.0744 EPtot = -396295.5941 BOND = 1353.3203 ANGLE = 3640.7851 DIHED = 5388.8954 1-4 NB = 1788.0474 1-4 EEL = 24386.4206 VDWAALS = 52397.1323 EELEC = -485250.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 258067.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.9137 EKtot = 77997.7225 EPtot = -396108.6362 BOND = 1371.2433 ANGLE = 3687.6500 DIHED = 5354.3133 1-4 NB = 1768.4831 1-4 EEL = 24307.1094 VDWAALS = 52457.8886 EELEC = -485055.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 258068.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318110.1725 EKtot = 77930.8548 EPtot = -396041.0272 BOND = 1375.8443 ANGLE = 3693.2150 DIHED = 5379.1787 1-4 NB = 1797.0018 1-4 EEL = 24376.5911 VDWAALS = 52057.3112 EELEC = -484720.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4120E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 258069.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.5246 EKtot = 78110.0524 EPtot = -396219.5770 BOND = 1351.8026 ANGLE = 3735.0520 DIHED = 5387.6975 1-4 NB = 1800.2709 1-4 EEL = 24402.5562 VDWAALS = 52420.3663 EELEC = -485317.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 258070.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.7543 EKtot = 78102.6279 EPtot = -396214.3822 BOND = 1381.2032 ANGLE = 3638.9577 DIHED = 5381.5684 1-4 NB = 1777.9959 1-4 EEL = 24434.8037 VDWAALS = 52101.5605 EELEC = -484930.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 258071.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318111.2064 EKtot = 78097.8109 EPtot = -396209.0174 BOND = 1371.5955 ANGLE = 3654.3860 DIHED = 5382.6399 1-4 NB = 1796.5188 1-4 EEL = 24368.5696 VDWAALS = 52061.8548 EELEC = -484844.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 258072.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.2724 EKtot = 78022.4482 EPtot = -396131.7206 BOND = 1341.3629 ANGLE = 3732.3824 DIHED = 5394.1246 1-4 NB = 1818.4882 1-4 EEL = 24454.5659 VDWAALS = 52458.0248 EELEC = -485330.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 258073.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.4457 EKtot = 78020.6430 EPtot = -396130.0886 BOND = 1384.3927 ANGLE = 3698.0775 DIHED = 5369.7296 1-4 NB = 1745.1875 1-4 EEL = 24403.0244 VDWAALS = 52235.5282 EELEC = -484966.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 258074.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.9243 EKtot = 78373.9668 EPtot = -396485.8911 BOND = 1379.6164 ANGLE = 3753.6654 DIHED = 5407.6061 1-4 NB = 1780.3915 1-4 EEL = 24383.0718 VDWAALS = 51668.3401 EELEC = -484858.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 258075.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.8328 EKtot = 78276.2275 EPtot = -396388.0603 BOND = 1432.1340 ANGLE = 3710.5391 DIHED = 5355.0756 1-4 NB = 1788.5839 1-4 EEL = 24328.1828 VDWAALS = 52612.9090 EELEC = -485615.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 258076.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318109.8629 EKtot = 78049.3736 EPtot = -396159.2365 BOND = 1424.8664 ANGLE = 3601.2446 DIHED = 5403.7339 1-4 NB = 1772.0457 1-4 EEL = 24336.9364 VDWAALS = 52416.1202 EELEC = -485114.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 258077.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318110.8058 EKtot = 78222.7788 EPtot = -396333.5846 BOND = 1463.0617 ANGLE = 3629.0971 DIHED = 5358.5371 1-4 NB = 1784.4287 1-4 EEL = 24358.9544 VDWAALS = 52503.0755 EELEC = -485430.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 258078.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318108.3374 EKtot = 78084.9180 EPtot = -396193.2554 BOND = 1373.1413 ANGLE = 3749.1241 DIHED = 5373.7636 1-4 NB = 1808.9556 1-4 EEL = 24376.6103 VDWAALS = 52534.4600 EELEC = -485409.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 258079.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318110.5582 EKtot = 78305.7831 EPtot = -396416.3413 BOND = 1388.7073 ANGLE = 3707.7040 DIHED = 5356.3029 1-4 NB = 1802.0555 1-4 EEL = 24453.6322 VDWAALS = 52165.8143 EELEC = -485290.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 258080.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318109.9250 EKtot = 77958.1272 EPtot = -396068.0522 BOND = 1338.1096 ANGLE = 3683.4395 DIHED = 5357.9519 1-4 NB = 1796.7562 1-4 EEL = 24450.4175 VDWAALS = 52824.4278 EELEC = -485519.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 258081.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318109.1628 EKtot = 78304.6602 EPtot = -396413.8230 BOND = 1399.7750 ANGLE = 3723.1963 DIHED = 5400.0361 1-4 NB = 1768.0934 1-4 EEL = 24382.4970 VDWAALS = 52377.9025 EELEC = -485465.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 258082.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318110.1483 EKtot = 77859.9374 EPtot = -395970.0857 BOND = 1402.8869 ANGLE = 3702.0890 DIHED = 5354.5119 1-4 NB = 1782.3061 1-4 EEL = 24377.7091 VDWAALS = 52327.4231 EELEC = -484917.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 258083.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318110.9578 EKtot = 78141.5498 EPtot = -396252.5076 BOND = 1393.3527 ANGLE = 3748.4869 DIHED = 5378.5948 1-4 NB = 1753.0726 1-4 EEL = 24383.9985 VDWAALS = 52520.9820 EELEC = -485430.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 258084.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318111.6480 EKtot = 78153.7532 EPtot = -396265.4013 BOND = 1335.8292 ANGLE = 3684.9203 DIHED = 5367.6630 1-4 NB = 1785.6737 1-4 EEL = 24420.2774 VDWAALS = 51935.3025 EELEC = -484795.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 258085.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318110.0178 EKtot = 78188.6563 EPtot = -396298.6742 BOND = 1369.7417 ANGLE = 3682.1624 DIHED = 5360.7054 1-4 NB = 1800.3434 1-4 EEL = 24364.1351 VDWAALS = 52303.5580 EELEC = -485179.3201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 258086.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318110.6336 EKtot = 78032.3367 EPtot = -396142.9702 BOND = 1417.3452 ANGLE = 3643.6029 DIHED = 5356.1411 1-4 NB = 1782.7457 1-4 EEL = 24376.8623 VDWAALS = 52434.0645 EELEC = -485153.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 258087.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318110.5473 EKtot = 78391.1893 EPtot = -396501.7366 BOND = 1403.6326 ANGLE = 3681.8758 DIHED = 5366.3224 1-4 NB = 1798.2178 1-4 EEL = 24377.7184 VDWAALS = 52308.1317 EELEC = -485437.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 258088.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318109.1303 EKtot = 78139.5338 EPtot = -396248.6641 BOND = 1393.3842 ANGLE = 3758.5369 DIHED = 5398.0992 1-4 NB = 1752.1012 1-4 EEL = 24315.3218 VDWAALS = 52687.2558 EELEC = -485553.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 258089.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318110.5469 EKtot = 78236.0914 EPtot = -396346.6383 BOND = 1390.5640 ANGLE = 3731.0125 DIHED = 5402.5369 1-4 NB = 1763.6346 1-4 EEL = 24380.5531 VDWAALS = 53192.7413 EELEC = -486207.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 258090.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318109.8031 EKtot = 77790.6967 EPtot = -395900.4998 BOND = 1393.3669 ANGLE = 3766.1780 DIHED = 5383.0741 1-4 NB = 1775.5541 1-4 EEL = 24359.4115 VDWAALS = 52587.9182 EELEC = -485166.0026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 258091.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318112.0236 EKtot = 78191.8170 EPtot = -396303.8406 BOND = 1375.3122 ANGLE = 3699.0336 DIHED = 5434.7044 1-4 NB = 1805.7913 1-4 EEL = 24450.0269 VDWAALS = 52270.2759 EELEC = -485338.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 258092.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318110.3593 EKtot = 78363.7517 EPtot = -396474.1110 BOND = 1460.8896 ANGLE = 3757.8320 DIHED = 5381.5875 1-4 NB = 1790.2044 1-4 EEL = 24378.2671 VDWAALS = 52558.4468 EELEC = -485801.3382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 258093.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318112.0009 EKtot = 78533.1546 EPtot = -396645.1555 BOND = 1345.2734 ANGLE = 3726.7789 DIHED = 5327.9266 1-4 NB = 1768.5190 1-4 EEL = 24375.0706 VDWAALS = 52257.9366 EELEC = -485446.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 258094.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318110.8344 EKtot = 77971.8856 EPtot = -396082.7200 BOND = 1396.1988 ANGLE = 3710.0556 DIHED = 5405.7933 1-4 NB = 1811.5030 1-4 EEL = 24350.8590 VDWAALS = 52950.6071 EELEC = -485707.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 258095.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318112.1950 EKtot = 78169.5109 EPtot = -396281.7059 BOND = 1393.3741 ANGLE = 3677.9236 DIHED = 5358.9129 1-4 NB = 1783.5361 1-4 EEL = 24414.2158 VDWAALS = 52268.2530 EELEC = -485177.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 258096.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318110.4222 EKtot = 77928.0803 EPtot = -396038.5025 BOND = 1386.8014 ANGLE = 3718.5151 DIHED = 5366.6188 1-4 NB = 1764.9009 1-4 EEL = 24372.5255 VDWAALS = 52180.8894 EELEC = -484828.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 258097.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.3319 EKtot = 78161.7510 EPtot = -396272.0829 BOND = 1408.4039 ANGLE = 3739.5388 DIHED = 5380.3111 1-4 NB = 1809.9932 1-4 EEL = 24370.1856 VDWAALS = 52423.6834 EELEC = -485404.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 258098.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318109.3994 EKtot = 78113.5646 EPtot = -396222.9641 BOND = 1417.4628 ANGLE = 3688.0967 DIHED = 5365.7876 1-4 NB = 1778.8839 1-4 EEL = 24352.8171 VDWAALS = 52220.3074 EELEC = -485046.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 258099.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.2312 EKtot = 78121.7936 EPtot = -396232.0248 BOND = 1398.9207 ANGLE = 3677.8639 DIHED = 5393.0674 1-4 NB = 1776.2523 1-4 EEL = 24366.5877 VDWAALS = 52540.1687 EELEC = -485384.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 258100.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318112.3364 EKtot = 77971.5627 EPtot = -396083.8992 BOND = 1346.3731 ANGLE = 3699.6305 DIHED = 5379.1625 1-4 NB = 1813.8280 1-4 EEL = 24444.2789 VDWAALS = 52184.1110 EELEC = -484951.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 258101.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318109.7285 EKtot = 78209.7245 EPtot = -396319.4530 BOND = 1397.5078 ANGLE = 3789.5593 DIHED = 5387.4762 1-4 NB = 1786.1582 1-4 EEL = 24377.5109 VDWAALS = 52838.1158 EELEC = -485895.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 258102.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318109.5527 EKtot = 77794.2994 EPtot = -395903.8520 BOND = 1402.8564 ANGLE = 3681.6415 DIHED = 5369.3369 1-4 NB = 1786.8223 1-4 EEL = 24455.5461 VDWAALS = 52741.2511 EELEC = -485341.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 258103.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318110.8666 EKtot = 78274.9168 EPtot = -396385.7834 BOND = 1405.9646 ANGLE = 3711.4110 DIHED = 5384.3725 1-4 NB = 1795.2646 1-4 EEL = 24467.5250 VDWAALS = 52990.8572 EELEC = -486141.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 258104.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318110.8395 EKtot = 78281.5091 EPtot = -396392.3486 BOND = 1420.1514 ANGLE = 3664.8554 DIHED = 5380.0170 1-4 NB = 1773.3514 1-4 EEL = 24373.1565 VDWAALS = 52427.8140 EELEC = -485431.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 258105.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318111.1511 EKtot = 77957.5543 EPtot = -396068.7054 BOND = 1411.5338 ANGLE = 3780.5472 DIHED = 5352.2984 1-4 NB = 1789.6993 1-4 EEL = 24458.6732 VDWAALS = 52336.4614 EELEC = -485197.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 258106.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318112.2428 EKtot = 78422.8282 EPtot = -396535.0710 BOND = 1379.6163 ANGLE = 3684.3112 DIHED = 5386.1538 1-4 NB = 1790.8717 1-4 EEL = 24429.3501 VDWAALS = 52368.9641 EELEC = -485574.3381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 258107.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -318111.8807 EKtot = 78647.1341 EPtot = -396759.0148 BOND = 1398.3233 ANGLE = 3714.1167 DIHED = 5367.9453 1-4 NB = 1787.5503 1-4 EEL = 24416.3565 VDWAALS = 52476.1333 EELEC = -485919.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 258108.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318109.3970 EKtot = 78071.6612 EPtot = -396181.0581 BOND = 1409.2875 ANGLE = 3749.4755 DIHED = 5362.4017 1-4 NB = 1773.5125 1-4 EEL = 24463.7020 VDWAALS = 52343.0642 EELEC = -485282.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 258109.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318110.6282 EKtot = 78388.9648 EPtot = -396499.5930 BOND = 1389.5380 ANGLE = 3710.1136 DIHED = 5372.2609 1-4 NB = 1803.8258 1-4 EEL = 24383.0445 VDWAALS = 52961.5225 EELEC = -486119.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 258110.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318110.2124 EKtot = 78141.7958 EPtot = -396252.0083 BOND = 1360.6402 ANGLE = 3683.7410 DIHED = 5414.2238 1-4 NB = 1792.8535 1-4 EEL = 24306.5740 VDWAALS = 52044.6858 EELEC = -484854.7266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 258111.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318109.5425 EKtot = 78302.6860 EPtot = -396412.2284 BOND = 1415.7261 ANGLE = 3666.0192 DIHED = 5424.0563 1-4 NB = 1773.4433 1-4 EEL = 24380.3110 VDWAALS = 52484.3694 EELEC = -485556.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 258112.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318109.3983 EKtot = 77901.8318 EPtot = -396011.2301 BOND = 1326.5961 ANGLE = 3747.4584 DIHED = 5372.0502 1-4 NB = 1795.3701 1-4 EEL = 24404.3620 VDWAALS = 52108.4021 EELEC = -484765.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3336E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 258113.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318109.9160 EKtot = 78174.4851 EPtot = -396284.4012 BOND = 1417.0027 ANGLE = 3686.4856 DIHED = 5372.8504 1-4 NB = 1782.9730 1-4 EEL = 24326.8591 VDWAALS = 52692.7066 EELEC = -485563.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 258114.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318110.3169 EKtot = 78197.6401 EPtot = -396307.9570 BOND = 1395.8539 ANGLE = 3716.6135 DIHED = 5357.8955 1-4 NB = 1803.3379 1-4 EEL = 24405.8658 VDWAALS = 52272.5978 EELEC = -485260.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 258115.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318111.0013 EKtot = 78046.9132 EPtot = -396157.9145 BOND = 1369.0860 ANGLE = 3679.1157 DIHED = 5405.5144 1-4 NB = 1791.3058 1-4 EEL = 24459.5569 VDWAALS = 51939.2208 EELEC = -484801.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 258116.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318110.3305 EKtot = 77905.2962 EPtot = -396015.6267 BOND = 1363.4611 ANGLE = 3664.7541 DIHED = 5352.4172 1-4 NB = 1788.5257 1-4 EEL = 24351.9689 VDWAALS = 52634.2679 EELEC = -485171.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 258117.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.9542 EKtot = 78111.0005 EPtot = -396220.9547 BOND = 1393.6939 ANGLE = 3720.5033 DIHED = 5343.2646 1-4 NB = 1761.4217 1-4 EEL = 24435.9410 VDWAALS = 52312.9210 EELEC = -485188.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 258118.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.0746 EKtot = 78202.9814 EPtot = -396313.0560 BOND = 1395.7518 ANGLE = 3657.7696 DIHED = 5364.5129 1-4 NB = 1786.6310 1-4 EEL = 24435.3480 VDWAALS = 52153.2828 EELEC = -485106.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 258119.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318110.4617 EKtot = 78349.9897 EPtot = -396460.4514 BOND = 1413.1431 ANGLE = 3652.8662 DIHED = 5374.4407 1-4 NB = 1773.4792 1-4 EEL = 24419.1456 VDWAALS = 52636.2175 EELEC = -485729.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 258120.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318111.5587 EKtot = 78051.3964 EPtot = -396162.9551 BOND = 1408.7687 ANGLE = 3657.3710 DIHED = 5453.2904 1-4 NB = 1814.3446 1-4 EEL = 24477.8802 VDWAALS = 51919.5619 EELEC = -484894.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 258121.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318111.1510 EKtot = 78237.8595 EPtot = -396349.0105 BOND = 1408.2826 ANGLE = 3573.3469 DIHED = 5400.2135 1-4 NB = 1784.0649 1-4 EEL = 24423.3272 VDWAALS = 52693.8421 EELEC = -485632.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 258122.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318109.7260 EKtot = 77928.0422 EPtot = -396037.7683 BOND = 1393.5660 ANGLE = 3732.5401 DIHED = 5351.0771 1-4 NB = 1770.3884 1-4 EEL = 24388.9489 VDWAALS = 52284.8725 EELEC = -484959.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 258123.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.5832 EKtot = 78177.1234 EPtot = -396286.7066 BOND = 1380.7189 ANGLE = 3738.0690 DIHED = 5388.3615 1-4 NB = 1775.1815 1-4 EEL = 24372.1459 VDWAALS = 52633.0985 EELEC = -485574.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 258124.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318110.6612 EKtot = 78081.4732 EPtot = -396192.1344 BOND = 1383.9679 ANGLE = 3642.5870 DIHED = 5363.8807 1-4 NB = 1809.9125 1-4 EEL = 24482.7637 VDWAALS = 52198.1645 EELEC = -485073.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 258125.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318109.5883 EKtot = 78143.3485 EPtot = -396252.9368 BOND = 1432.0754 ANGLE = 3729.2897 DIHED = 5404.1417 1-4 NB = 1783.8491 1-4 EEL = 24415.6182 VDWAALS = 52939.3829 EELEC = -485957.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 258126.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318108.5132 EKtot = 77931.9891 EPtot = -396040.5023 BOND = 1392.6902 ANGLE = 3753.2252 DIHED = 5418.2522 1-4 NB = 1758.0110 1-4 EEL = 24428.4916 VDWAALS = 52197.0465 EELEC = -484988.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 258127.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318111.1610 EKtot = 78321.1909 EPtot = -396432.3519 BOND = 1385.6940 ANGLE = 3674.0997 DIHED = 5383.5342 1-4 NB = 1824.2247 1-4 EEL = 24406.3068 VDWAALS = 52364.3096 EELEC = -485470.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 258128.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318108.6744 EKtot = 78097.0168 EPtot = -396205.6912 BOND = 1418.8366 ANGLE = 3698.0195 DIHED = 5421.8148 1-4 NB = 1766.8277 1-4 EEL = 24333.7394 VDWAALS = 52819.3217 EELEC = -485664.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 258129.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318109.1662 EKtot = 77753.1389 EPtot = -395862.3051 BOND = 1347.3146 ANGLE = 3715.6895 DIHED = 5368.6647 1-4 NB = 1785.1695 1-4 EEL = 24431.4427 VDWAALS = 52733.5505 EELEC = -485244.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 258130.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.6904 EKtot = 78178.7743 EPtot = -396288.4647 BOND = 1396.2653 ANGLE = 3714.4109 DIHED = 5392.2486 1-4 NB = 1768.4406 1-4 EEL = 24329.6993 VDWAALS = 52370.1200 EELEC = -485259.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 258131.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318110.3227 EKtot = 78221.5222 EPtot = -396331.8450 BOND = 1369.8311 ANGLE = 3717.3905 DIHED = 5353.3749 1-4 NB = 1778.1183 1-4 EEL = 24427.5851 VDWAALS = 51890.0732 EELEC = -484868.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 258132.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318109.8888 EKtot = 77899.5287 EPtot = -396009.4174 BOND = 1396.2720 ANGLE = 3701.7296 DIHED = 5432.4275 1-4 NB = 1817.0921 1-4 EEL = 24450.0761 VDWAALS = 52984.0400 EELEC = -485791.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 258133.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.2590 EKtot = 78185.9013 EPtot = -396296.1603 BOND = 1401.2348 ANGLE = 3682.0870 DIHED = 5402.7746 1-4 NB = 1783.3811 1-4 EEL = 24420.0319 VDWAALS = 52246.6610 EELEC = -485232.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 258134.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318108.7662 EKtot = 78088.7452 EPtot = -396197.5114 BOND = 1409.2756 ANGLE = 3719.4364 DIHED = 5415.4377 1-4 NB = 1799.0748 1-4 EEL = 24512.9263 VDWAALS = 52278.9807 EELEC = -485332.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 258135.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318110.6344 EKtot = 78339.1373 EPtot = -396449.7717 BOND = 1351.7145 ANGLE = 3760.2233 DIHED = 5384.8869 1-4 NB = 1774.2661 1-4 EEL = 24374.1921 VDWAALS = 52938.8238 EELEC = -486033.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 258136.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318110.7606 EKtot = 77961.4935 EPtot = -396072.2541 BOND = 1385.4117 ANGLE = 3732.0489 DIHED = 5404.8007 1-4 NB = 1773.0456 1-4 EEL = 24405.4086 VDWAALS = 51994.6001 EELEC = -484767.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 258137.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.2503 EKtot = 78170.9580 EPtot = -396280.2083 BOND = 1386.9677 ANGLE = 3696.7556 DIHED = 5384.7924 1-4 NB = 1755.9478 1-4 EEL = 24398.0663 VDWAALS = 52618.8416 EELEC = -485521.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 258138.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.2760 EKtot = 78127.4243 EPtot = -396237.7003 BOND = 1410.2932 ANGLE = 3720.1421 DIHED = 5408.1375 1-4 NB = 1771.0918 1-4 EEL = 24417.9746 VDWAALS = 52499.7396 EELEC = -485465.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5934E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 258139.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318110.9180 EKtot = 78249.4531 EPtot = -396360.3712 BOND = 1405.8600 ANGLE = 3708.0341 DIHED = 5385.7894 1-4 NB = 1766.8850 1-4 EEL = 24417.3723 VDWAALS = 52357.9427 EELEC = -485402.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 258140.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318110.1016 EKtot = 78111.0741 EPtot = -396221.1758 BOND = 1454.6684 ANGLE = 3621.1925 DIHED = 5376.5715 1-4 NB = 1764.1190 1-4 EEL = 24412.1916 VDWAALS = 52584.3206 EELEC = -485434.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 258141.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318112.0707 EKtot = 78110.2346 EPtot = -396222.3053 BOND = 1449.4881 ANGLE = 3719.7539 DIHED = 5408.6954 1-4 NB = 1774.4690 1-4 EEL = 24402.6706 VDWAALS = 52568.7497 EELEC = -485546.1322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 258142.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318111.9105 EKtot = 78327.9059 EPtot = -396439.8164 BOND = 1384.7523 ANGLE = 3692.8562 DIHED = 5375.5334 1-4 NB = 1795.0743 1-4 EEL = 24488.4499 VDWAALS = 53003.9547 EELEC = -486180.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 258143.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318110.3805 EKtot = 78000.6858 EPtot = -396111.0662 BOND = 1447.1015 ANGLE = 3691.6221 DIHED = 5417.3183 1-4 NB = 1763.9823 1-4 EEL = 24395.7063 VDWAALS = 52491.8532 EELEC = -485318.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 258144.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.6313 EKtot = 78135.6889 EPtot = -396246.3202 BOND = 1449.5388 ANGLE = 3755.4770 DIHED = 5394.5774 1-4 NB = 1758.6890 1-4 EEL = 24452.1987 VDWAALS = 52364.5918 EELEC = -485421.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 258145.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318111.0913 EKtot = 78506.6527 EPtot = -396617.7441 BOND = 1405.4954 ANGLE = 3740.0034 DIHED = 5382.0937 1-4 NB = 1777.1137 1-4 EEL = 24320.1398 VDWAALS = 52306.3196 EELEC = -485548.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 258146.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.3046 EKtot = 78095.0083 EPtot = -396205.3129 BOND = 1328.3878 ANGLE = 3715.7422 DIHED = 5387.7674 1-4 NB = 1792.6028 1-4 EEL = 24403.6332 VDWAALS = 52682.9956 EELEC = -485516.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 258147.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318110.9266 EKtot = 78115.5524 EPtot = -396226.4790 BOND = 1407.5735 ANGLE = 3695.1349 DIHED = 5377.3707 1-4 NB = 1790.7896 1-4 EEL = 24388.1650 VDWAALS = 52710.3795 EELEC = -485595.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 258148.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318110.0871 EKtot = 78026.1695 EPtot = -396136.2566 BOND = 1422.6127 ANGLE = 3697.6519 DIHED = 5403.4945 1-4 NB = 1786.0604 1-4 EEL = 24342.4079 VDWAALS = 52084.3895 EELEC = -484872.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 258149.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318111.2958 EKtot = 78115.1109 EPtot = -396226.4067 BOND = 1378.6532 ANGLE = 3662.8751 DIHED = 5369.5226 1-4 NB = 1810.4903 1-4 EEL = 24362.4005 VDWAALS = 52313.9139 EELEC = -485124.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 258150.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318110.5073 EKtot = 78227.9431 EPtot = -396338.4504 BOND = 1398.5036 ANGLE = 3720.2127 DIHED = 5367.8279 1-4 NB = 1774.2318 1-4 EEL = 24362.7580 VDWAALS = 52606.8009 EELEC = -485568.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 258151.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318111.6383 EKtot = 78200.6709 EPtot = -396312.3092 BOND = 1384.4485 ANGLE = 3736.7272 DIHED = 5403.2038 1-4 NB = 1789.4256 1-4 EEL = 24429.4936 VDWAALS = 52866.7110 EELEC = -485922.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 258152.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318110.3109 EKtot = 77700.0437 EPtot = -395810.3546 BOND = 1404.7128 ANGLE = 3674.2949 DIHED = 5420.0713 1-4 NB = 1790.3696 1-4 EEL = 24432.8479 VDWAALS = 52313.4518 EELEC = -484846.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 258153.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318109.8982 EKtot = 78136.0376 EPtot = -396245.9358 BOND = 1451.3698 ANGLE = 3774.5446 DIHED = 5421.1450 1-4 NB = 1748.5985 1-4 EEL = 24386.9691 VDWAALS = 52210.8126 EELEC = -485239.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 258154.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318109.2648 EKtot = 77981.7720 EPtot = -396091.0368 BOND = 1400.3994 ANGLE = 3711.2383 DIHED = 5367.4595 1-4 NB = 1799.0216 1-4 EEL = 24414.7119 VDWAALS = 52389.3512 EELEC = -485173.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 258155.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318110.8471 EKtot = 78069.4613 EPtot = -396180.3084 BOND = 1418.5185 ANGLE = 3676.7617 DIHED = 5359.6035 1-4 NB = 1764.1377 1-4 EEL = 24358.1163 VDWAALS = 52684.7745 EELEC = -485442.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 258156.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.6108 EKtot = 78173.2054 EPtot = -396282.8162 BOND = 1378.6702 ANGLE = 3755.1502 DIHED = 5392.0038 1-4 NB = 1798.4275 1-4 EEL = 24491.7462 VDWAALS = 52152.9817 EELEC = -485251.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 258157.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318110.9650 EKtot = 78070.7956 EPtot = -396181.7606 BOND = 1363.2281 ANGLE = 3743.0207 DIHED = 5361.5859 1-4 NB = 1817.5232 1-4 EEL = 24439.0244 VDWAALS = 52403.1803 EELEC = -485309.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 258158.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318109.6559 EKtot = 78486.0714 EPtot = -396595.7272 BOND = 1364.1880 ANGLE = 3745.7168 DIHED = 5375.9492 1-4 NB = 1796.3212 1-4 EEL = 24383.5761 VDWAALS = 52461.6930 EELEC = -485723.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 258159.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318109.2113 EKtot = 78165.6408 EPtot = -396274.8521 BOND = 1447.4902 ANGLE = 3726.0307 DIHED = 5401.2893 1-4 NB = 1792.5022 1-4 EEL = 24327.9833 VDWAALS = 52622.8693 EELEC = -485593.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 258160.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318109.4643 EKtot = 78255.8450 EPtot = -396365.3094 BOND = 1430.9351 ANGLE = 3785.0675 DIHED = 5374.1810 1-4 NB = 1784.1916 1-4 EEL = 24367.9866 VDWAALS = 52456.8072 EELEC = -485564.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 258161.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318111.9536 EKtot = 78163.9760 EPtot = -396275.9297 BOND = 1354.0483 ANGLE = 3761.7052 DIHED = 5384.5818 1-4 NB = 1798.6907 1-4 EEL = 24412.2675 VDWAALS = 52740.2323 EELEC = -485727.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 258162.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318108.9841 EKtot = 78153.5187 EPtot = -396262.5027 BOND = 1418.1021 ANGLE = 3818.2335 DIHED = 5410.2836 1-4 NB = 1756.6793 1-4 EEL = 24337.7776 VDWAALS = 52398.6738 EELEC = -485402.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 258163.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318110.2832 EKtot = 77943.6345 EPtot = -396053.9176 BOND = 1432.0086 ANGLE = 3703.9496 DIHED = 5379.9008 1-4 NB = 1773.1097 1-4 EEL = 24415.5638 VDWAALS = 52602.1348 EELEC = -485360.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 258164.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318109.5418 EKtot = 77927.2737 EPtot = -396036.8155 BOND = 1416.5824 ANGLE = 3761.9856 DIHED = 5387.8035 1-4 NB = 1770.5447 1-4 EEL = 24388.9415 VDWAALS = 52610.2870 EELEC = -485372.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 258165.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318112.1803 EKtot = 78261.7824 EPtot = -396373.9627 BOND = 1390.9058 ANGLE = 3675.6362 DIHED = 5369.8049 1-4 NB = 1790.5527 1-4 EEL = 24410.8541 VDWAALS = 52044.3005 EELEC = -485056.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 258166.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318111.8130 EKtot = 78252.5903 EPtot = -396364.4033 BOND = 1388.2878 ANGLE = 3670.1096 DIHED = 5432.2478 1-4 NB = 1776.1272 1-4 EEL = 24447.9783 VDWAALS = 52662.1051 EELEC = -485741.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 258167.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318109.8305 EKtot = 78142.1519 EPtot = -396251.9824 BOND = 1363.0225 ANGLE = 3732.7955 DIHED = 5335.8557 1-4 NB = 1830.9783 1-4 EEL = 24385.4685 VDWAALS = 52535.4218 EELEC = -485435.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 258168.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.0331 EKtot = 78161.7004 EPtot = -396271.7335 BOND = 1378.2714 ANGLE = 3724.5325 DIHED = 5398.8239 1-4 NB = 1778.0192 1-4 EEL = 24409.9648 VDWAALS = 52264.0200 EELEC = -485225.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 258169.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318110.6162 EKtot = 78101.3007 EPtot = -396211.9169 BOND = 1361.8816 ANGLE = 3680.0384 DIHED = 5364.3921 1-4 NB = 1812.8738 1-4 EEL = 24461.2957 VDWAALS = 52272.2615 EELEC = -485164.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 258170.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318109.6815 EKtot = 78150.4230 EPtot = -396260.1045 BOND = 1446.7620 ANGLE = 3796.5015 DIHED = 5418.5002 1-4 NB = 1784.0200 1-4 EEL = 24387.7338 VDWAALS = 52383.5153 EELEC = -485477.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 258171.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318109.3547 EKtot = 77868.4305 EPtot = -395977.7852 BOND = 1376.9342 ANGLE = 3752.6211 DIHED = 5412.6010 1-4 NB = 1793.0205 1-4 EEL = 24418.7597 VDWAALS = 52500.4828 EELEC = -485232.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 258172.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318111.4763 EKtot = 78040.0468 EPtot = -396151.5231 BOND = 1359.0190 ANGLE = 3745.2075 DIHED = 5355.7101 1-4 NB = 1779.0252 1-4 EEL = 24423.1388 VDWAALS = 52277.3615 EELEC = -485090.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 258173.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318110.5752 EKtot = 78086.4307 EPtot = -396197.0058 BOND = 1448.9829 ANGLE = 3704.3552 DIHED = 5362.9759 1-4 NB = 1812.3181 1-4 EEL = 24497.5935 VDWAALS = 51971.4134 EELEC = -484994.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 258174.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318111.0794 EKtot = 78291.1443 EPtot = -396402.2237 BOND = 1426.5443 ANGLE = 3682.2186 DIHED = 5382.1779 1-4 NB = 1777.7041 1-4 EEL = 24383.8814 VDWAALS = 52474.8843 EELEC = -485529.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 258175.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318110.9406 EKtot = 78278.1900 EPtot = -396389.1306 BOND = 1398.9732 ANGLE = 3710.3724 DIHED = 5392.8158 1-4 NB = 1767.5278 1-4 EEL = 24340.2066 VDWAALS = 52721.7646 EELEC = -485720.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 258176.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318108.9628 EKtot = 78123.9851 EPtot = -396232.9479 BOND = 1448.0658 ANGLE = 3811.0493 DIHED = 5418.2670 1-4 NB = 1744.5063 1-4 EEL = 24371.7668 VDWAALS = 52426.3473 EELEC = -485452.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 258177.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318108.6656 EKtot = 78349.2244 EPtot = -396457.8900 BOND = 1401.1904 ANGLE = 3805.2183 DIHED = 5342.5215 1-4 NB = 1783.4502 1-4 EEL = 24289.4915 VDWAALS = 52422.0866 EELEC = -485501.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 258178.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318110.0577 EKtot = 77789.3126 EPtot = -395899.3704 BOND = 1374.9496 ANGLE = 3696.7614 DIHED = 5386.8101 1-4 NB = 1790.8147 1-4 EEL = 24415.5868 VDWAALS = 52491.2169 EELEC = -485055.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 258179.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318110.0933 EKtot = 78097.0315 EPtot = -396207.1248 BOND = 1404.9895 ANGLE = 3739.5970 DIHED = 5381.8035 1-4 NB = 1757.3811 1-4 EEL = 24438.6038 VDWAALS = 52258.9914 EELEC = -485188.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 258180.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.0502 EKtot = 78088.7238 EPtot = -396198.7739 BOND = 1369.0437 ANGLE = 3705.6575 DIHED = 5375.3000 1-4 NB = 1795.8567 1-4 EEL = 24490.7327 VDWAALS = 53030.5875 EELEC = -485965.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 258181.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318109.1254 EKtot = 78213.1293 EPtot = -396322.2547 BOND = 1411.7240 ANGLE = 3774.9825 DIHED = 5355.0042 1-4 NB = 1784.4319 1-4 EEL = 24431.4311 VDWAALS = 52567.2242 EELEC = -485647.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 258182.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318108.6933 EKtot = 78147.5030 EPtot = -396256.1963 BOND = 1385.3024 ANGLE = 3699.2732 DIHED = 5362.8163 1-4 NB = 1815.6307 1-4 EEL = 24339.9793 VDWAALS = 52491.1626 EELEC = -485350.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 258183.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318109.3994 EKtot = 78301.5330 EPtot = -396410.9323 BOND = 1359.1938 ANGLE = 3641.2591 DIHED = 5377.7318 1-4 NB = 1777.9876 1-4 EEL = 24352.7268 VDWAALS = 52403.1988 EELEC = -485323.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 258184.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318111.2571 EKtot = 78165.1529 EPtot = -396276.4100 BOND = 1389.6099 ANGLE = 3602.1350 DIHED = 5377.4404 1-4 NB = 1797.0180 1-4 EEL = 24416.7037 VDWAALS = 52544.7865 EELEC = -485404.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 258185.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318109.8777 EKtot = 77738.9549 EPtot = -395848.8325 BOND = 1333.5148 ANGLE = 3626.5456 DIHED = 5406.8357 1-4 NB = 1799.4325 1-4 EEL = 24457.2757 VDWAALS = 52300.6326 EELEC = -484773.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 258186.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318109.1187 EKtot = 77841.4843 EPtot = -395950.6030 BOND = 1395.4153 ANGLE = 3621.7717 DIHED = 5410.4037 1-4 NB = 1804.7919 1-4 EEL = 24437.9514 VDWAALS = 52607.8369 EELEC = -485228.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 258187.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318110.6849 EKtot = 77865.7336 EPtot = -395976.4185 BOND = 1383.5130 ANGLE = 3610.7029 DIHED = 5355.0890 1-4 NB = 1803.9076 1-4 EEL = 24358.5311 VDWAALS = 52777.9939 EELEC = -485266.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 258188.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318109.4628 EKtot = 78261.3938 EPtot = -396370.8566 BOND = 1420.8400 ANGLE = 3717.3661 DIHED = 5384.2754 1-4 NB = 1781.1413 1-4 EEL = 24405.2650 VDWAALS = 52579.5032 EELEC = -485659.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 258189.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318109.5589 EKtot = 78239.8707 EPtot = -396349.4296 BOND = 1376.5028 ANGLE = 3680.3416 DIHED = 5409.7918 1-4 NB = 1799.5614 1-4 EEL = 24352.7931 VDWAALS = 52535.8716 EELEC = -485504.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 258190.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318108.5826 EKtot = 78063.5680 EPtot = -396172.1505 BOND = 1374.1439 ANGLE = 3678.8157 DIHED = 5345.3291 1-4 NB = 1792.0904 1-4 EEL = 24433.5123 VDWAALS = 52564.7824 EELEC = -485360.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 258191.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318109.1050 EKtot = 77881.8442 EPtot = -395990.9492 BOND = 1417.2870 ANGLE = 3669.0595 DIHED = 5399.9440 1-4 NB = 1768.1459 1-4 EEL = 24359.0496 VDWAALS = 52482.8945 EELEC = -485087.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 258192.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318110.8533 EKtot = 78290.7724 EPtot = -396401.6257 BOND = 1336.2831 ANGLE = 3717.5251 DIHED = 5378.2252 1-4 NB = 1784.9683 1-4 EEL = 24463.4806 VDWAALS = 52425.1039 EELEC = -485507.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 258193.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318111.7690 EKtot = 78350.8085 EPtot = -396462.5775 BOND = 1351.4479 ANGLE = 3600.1375 DIHED = 5392.3882 1-4 NB = 1776.5080 1-4 EEL = 24423.1858 VDWAALS = 52626.2213 EELEC = -485632.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 258194.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318109.9956 EKtot = 77774.9723 EPtot = -395884.9679 BOND = 1329.2319 ANGLE = 3702.3512 DIHED = 5431.3993 1-4 NB = 1800.8024 1-4 EEL = 24386.0377 VDWAALS = 52355.3260 EELEC = -484890.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 258195.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318109.3303 EKtot = 78205.7231 EPtot = -396315.0534 BOND = 1412.7518 ANGLE = 3615.5870 DIHED = 5352.1726 1-4 NB = 1787.5414 1-4 EEL = 24490.7126 VDWAALS = 52370.3905 EELEC = -485344.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 258196.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318109.5339 EKtot = 78157.0727 EPtot = -396266.6065 BOND = 1404.2984 ANGLE = 3637.0172 DIHED = 5390.8847 1-4 NB = 1782.7130 1-4 EEL = 24478.6475 VDWAALS = 52272.2679 EELEC = -485232.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 258197.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.1627 EKtot = 78195.0669 EPtot = -396305.2295 BOND = 1416.6073 ANGLE = 3628.2162 DIHED = 5388.6327 1-4 NB = 1796.3926 1-4 EEL = 24395.7852 VDWAALS = 52399.5906 EELEC = -485330.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 258198.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318108.6511 EKtot = 77647.5950 EPtot = -395756.2462 BOND = 1411.8604 ANGLE = 3700.0484 DIHED = 5395.0808 1-4 NB = 1801.2101 1-4 EEL = 24403.3560 VDWAALS = 51984.2043 EELEC = -484452.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 258199.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318108.9297 EKtot = 78077.1580 EPtot = -396186.0877 BOND = 1346.4898 ANGLE = 3687.8666 DIHED = 5371.4980 1-4 NB = 1798.9688 1-4 EEL = 24479.9371 VDWAALS = 52773.3883 EELEC = -485644.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 258200.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.9186 EKtot = 77986.3779 EPtot = -396097.2965 BOND = 1372.9849 ANGLE = 3777.3545 DIHED = 5381.3908 1-4 NB = 1787.1993 1-4 EEL = 24464.7272 VDWAALS = 52328.5113 EELEC = -485209.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 258201.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318110.9941 EKtot = 78250.0575 EPtot = -396361.0516 BOND = 1392.9000 ANGLE = 3722.3237 DIHED = 5384.3001 1-4 NB = 1778.2128 1-4 EEL = 24378.5846 VDWAALS = 52442.0247 EELEC = -485459.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 258202.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318108.7102 EKtot = 78001.5593 EPtot = -396110.2695 BOND = 1406.7328 ANGLE = 3695.0659 DIHED = 5411.7187 1-4 NB = 1791.4118 1-4 EEL = 24410.8302 VDWAALS = 52390.4365 EELEC = -485216.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 258203.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318110.6878 EKtot = 78353.7476 EPtot = -396464.4354 BOND = 1393.9779 ANGLE = 3738.1148 DIHED = 5358.1249 1-4 NB = 1778.5989 1-4 EEL = 24429.3900 VDWAALS = 52630.4501 EELEC = -485793.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 258204.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318109.5216 EKtot = 78046.6099 EPtot = -396156.1316 BOND = 1431.6564 ANGLE = 3742.0646 DIHED = 5390.4288 1-4 NB = 1749.4552 1-4 EEL = 24339.4707 VDWAALS = 51951.6229 EELEC = -484760.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 258205.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318109.5889 EKtot = 77961.3923 EPtot = -396070.9811 BOND = 1400.1560 ANGLE = 3727.7301 DIHED = 5427.8225 1-4 NB = 1792.9829 1-4 EEL = 24440.1583 VDWAALS = 52153.8128 EELEC = -485013.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 258206.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318109.5932 EKtot = 78234.8720 EPtot = -396344.4651 BOND = 1435.4497 ANGLE = 3681.2536 DIHED = 5393.6294 1-4 NB = 1781.6077 1-4 EEL = 24356.8516 VDWAALS = 52461.8354 EELEC = -485455.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 258207.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318108.3312 EKtot = 77753.6505 EPtot = -395861.9816 BOND = 1415.0441 ANGLE = 3750.6615 DIHED = 5395.9813 1-4 NB = 1803.7936 1-4 EEL = 24420.7659 VDWAALS = 52382.4584 EELEC = -485030.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 258208.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318108.8558 EKtot = 78163.9291 EPtot = -396272.7849 BOND = 1400.1479 ANGLE = 3709.4058 DIHED = 5376.8709 1-4 NB = 1787.3365 1-4 EEL = 24474.5404 VDWAALS = 52957.8456 EELEC = -485978.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 258209.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318109.4945 EKtot = 78225.8598 EPtot = -396335.3543 BOND = 1388.9385 ANGLE = 3670.9494 DIHED = 5371.0286 1-4 NB = 1792.3047 1-4 EEL = 24456.6059 VDWAALS = 52399.2618 EELEC = -485414.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 258210.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.8851 EKtot = 78184.2903 EPtot = -396295.1753 BOND = 1391.5005 ANGLE = 3682.3174 DIHED = 5358.2245 1-4 NB = 1762.9967 1-4 EEL = 24400.9391 VDWAALS = 52888.8660 EELEC = -485780.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 258211.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318110.4739 EKtot = 77893.8009 EPtot = -396004.2748 BOND = 1418.7503 ANGLE = 3695.7853 DIHED = 5381.7339 1-4 NB = 1766.2594 1-4 EEL = 24342.7766 VDWAALS = 52183.7174 EELEC = -484793.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 258212.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318109.0771 EKtot = 78064.2948 EPtot = -396173.3719 BOND = 1439.3513 ANGLE = 3709.2115 DIHED = 5416.5548 1-4 NB = 1788.5199 1-4 EEL = 24361.9559 VDWAALS = 52424.0155 EELEC = -485312.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 258213.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318109.1859 EKtot = 77788.1902 EPtot = -395897.3761 BOND = 1387.2052 ANGLE = 3694.1557 DIHED = 5365.8933 1-4 NB = 1787.7254 1-4 EEL = 24424.5713 VDWAALS = 51998.8261 EELEC = -484555.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 258214.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318110.0107 EKtot = 78172.6009 EPtot = -396282.6116 BOND = 1402.7278 ANGLE = 3671.2952 DIHED = 5392.3802 1-4 NB = 1823.2545 1-4 EEL = 24405.5676 VDWAALS = 52259.7641 EELEC = -485237.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 258215.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318107.4612 EKtot = 77700.7375 EPtot = -395808.1987 BOND = 1417.5236 ANGLE = 3756.0270 DIHED = 5408.4248 1-4 NB = 1784.2398 1-4 EEL = 24409.3103 VDWAALS = 52749.8271 EELEC = -485333.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 258216.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318108.2492 EKtot = 77812.7282 EPtot = -395920.9774 BOND = 1402.4371 ANGLE = 3732.4389 DIHED = 5390.6873 1-4 NB = 1788.7368 1-4 EEL = 24417.2431 VDWAALS = 52281.0866 EELEC = -484933.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 258217.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318109.8011 EKtot = 78435.8566 EPtot = -396545.6577 BOND = 1409.5482 ANGLE = 3681.2197 DIHED = 5338.4238 1-4 NB = 1796.7700 1-4 EEL = 24423.0590 VDWAALS = 52628.6788 EELEC = -485823.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 258218.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318110.4665 EKtot = 78399.2695 EPtot = -396509.7359 BOND = 1432.7626 ANGLE = 3675.3523 DIHED = 5387.8502 1-4 NB = 1772.1783 1-4 EEL = 24389.4550 VDWAALS = 52393.2088 EELEC = -485560.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 258219.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318111.1336 EKtot = 78150.9304 EPtot = -396262.0640 BOND = 1384.2183 ANGLE = 3734.3050 DIHED = 5416.1451 1-4 NB = 1788.1067 1-4 EEL = 24367.1180 VDWAALS = 52748.9349 EELEC = -485700.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 258220.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318111.2637 EKtot = 78126.8852 EPtot = -396238.1489 BOND = 1378.8573 ANGLE = 3765.9316 DIHED = 5404.3066 1-4 NB = 1806.0553 1-4 EEL = 24495.2920 VDWAALS = 52553.3995 EELEC = -485641.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 258221.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318107.9780 EKtot = 78027.4286 EPtot = -396135.4066 BOND = 1401.1042 ANGLE = 3799.1154 DIHED = 5366.6806 1-4 NB = 1779.9749 1-4 EEL = 24328.8112 VDWAALS = 52202.3632 EELEC = -485013.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 258222.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318110.3957 EKtot = 78107.8366 EPtot = -396218.2323 BOND = 1394.3291 ANGLE = 3696.0862 DIHED = 5383.3523 1-4 NB = 1788.9102 1-4 EEL = 24416.3862 VDWAALS = 51849.3528 EELEC = -484746.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 258223.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318110.1452 EKtot = 78280.2459 EPtot = -396390.3912 BOND = 1400.6978 ANGLE = 3716.2233 DIHED = 5374.2929 1-4 NB = 1788.4302 1-4 EEL = 24373.9462 VDWAALS = 52817.1959 EELEC = -485861.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 258224.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.3758 EKtot = 78066.8894 EPtot = -396177.2652 BOND = 1408.7210 ANGLE = 3597.9828 DIHED = 5445.5030 1-4 NB = 1798.3082 1-4 EEL = 24379.1166 VDWAALS = 52408.1957 EELEC = -485215.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5294E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 258225.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318109.8738 EKtot = 78259.9782 EPtot = -396369.8520 BOND = 1339.9613 ANGLE = 3652.0819 DIHED = 5397.8981 1-4 NB = 1794.2348 1-4 EEL = 24448.2988 VDWAALS = 52283.6988 EELEC = -485286.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 258226.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318109.3379 EKtot = 78008.8971 EPtot = -396118.2350 BOND = 1375.2554 ANGLE = 3666.4746 DIHED = 5396.5028 1-4 NB = 1794.4687 1-4 EEL = 24393.5445 VDWAALS = 52621.2583 EELEC = -485365.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 258227.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318109.3512 EKtot = 78115.3217 EPtot = -396224.6729 BOND = 1361.4002 ANGLE = 3673.5563 DIHED = 5383.5055 1-4 NB = 1756.5337 1-4 EEL = 24360.9052 VDWAALS = 51750.0710 EELEC = -484510.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 258228.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.8571 EKtot = 78203.0117 EPtot = -396313.8688 BOND = 1359.7531 ANGLE = 3651.3019 DIHED = 5366.8183 1-4 NB = 1808.8144 1-4 EEL = 24368.2173 VDWAALS = 52371.8626 EELEC = -485240.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 258229.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318111.2989 EKtot = 78323.9187 EPtot = -396435.2176 BOND = 1385.1995 ANGLE = 3663.7601 DIHED = 5375.7506 1-4 NB = 1764.0246 1-4 EEL = 24265.0346 VDWAALS = 52352.2333 EELEC = -485241.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 258230.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318111.3131 EKtot = 78192.3041 EPtot = -396303.6173 BOND = 1351.5096 ANGLE = 3748.3603 DIHED = 5377.1510 1-4 NB = 1799.9978 1-4 EEL = 24354.1361 VDWAALS = 52436.8668 EELEC = -485371.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 258231.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318108.5375 EKtot = 77978.3052 EPtot = -396086.8427 BOND = 1405.5892 ANGLE = 3728.1475 DIHED = 5386.0512 1-4 NB = 1779.9807 1-4 EEL = 24369.2149 VDWAALS = 51768.3390 EELEC = -484524.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 258232.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318109.8211 EKtot = 77996.3168 EPtot = -396106.1379 BOND = 1350.6636 ANGLE = 3728.7264 DIHED = 5347.3744 1-4 NB = 1803.5618 1-4 EEL = 24399.2307 VDWAALS = 52682.7451 EELEC = -485418.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 258233.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318109.9823 EKtot = 77923.1770 EPtot = -396033.1593 BOND = 1404.8201 ANGLE = 3634.7499 DIHED = 5389.3164 1-4 NB = 1756.7160 1-4 EEL = 24374.8835 VDWAALS = 51933.2307 EELEC = -484526.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 258234.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318109.5065 EKtot = 77933.5982 EPtot = -396043.1046 BOND = 1381.9445 ANGLE = 3686.5175 DIHED = 5410.4958 1-4 NB = 1772.0123 1-4 EEL = 24363.2469 VDWAALS = 52478.8407 EELEC = -485136.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 258235.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318109.1531 EKtot = 77983.7353 EPtot = -396092.8884 BOND = 1351.4791 ANGLE = 3717.2953 DIHED = 5416.5624 1-4 NB = 1771.0583 1-4 EEL = 24389.9648 VDWAALS = 52312.1618 EELEC = -485051.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 258236.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318110.5827 EKtot = 77942.4707 EPtot = -396053.0535 BOND = 1379.0929 ANGLE = 3645.6467 DIHED = 5365.2931 1-4 NB = 1795.5019 1-4 EEL = 24420.5020 VDWAALS = 52712.7808 EELEC = -485371.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 258237.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318109.6347 EKtot = 78044.4742 EPtot = -396154.1089 BOND = 1359.7143 ANGLE = 3647.5262 DIHED = 5423.3243 1-4 NB = 1797.6987 1-4 EEL = 24396.3411 VDWAALS = 52648.3819 EELEC = -485427.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 258238.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318108.6709 EKtot = 78113.9175 EPtot = -396222.5884 BOND = 1392.1306 ANGLE = 3746.4118 DIHED = 5344.7603 1-4 NB = 1786.7453 1-4 EEL = 24388.2818 VDWAALS = 51956.8261 EELEC = -484837.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 258239.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318110.3892 EKtot = 78139.8398 EPtot = -396250.2290 BOND = 1414.8071 ANGLE = 3640.0867 DIHED = 5400.0827 1-4 NB = 1784.1374 1-4 EEL = 24367.5807 VDWAALS = 52265.9813 EELEC = -485122.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 258240.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318109.7623 EKtot = 78251.0287 EPtot = -396360.7910 BOND = 1378.5775 ANGLE = 3726.8094 DIHED = 5423.7349 1-4 NB = 1749.9223 1-4 EEL = 24355.1819 VDWAALS = 52094.3336 EELEC = -485089.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 258241.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318109.3196 EKtot = 77998.5245 EPtot = -396107.8441 BOND = 1318.4274 ANGLE = 3761.4996 DIHED = 5371.2373 1-4 NB = 1802.0976 1-4 EEL = 24395.6884 VDWAALS = 52256.8939 EELEC = -485013.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 258242.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.0334 EKtot = 78213.7975 EPtot = -396323.8309 BOND = 1376.9128 ANGLE = 3695.2550 DIHED = 5411.8766 1-4 NB = 1795.2454 1-4 EEL = 24400.3069 VDWAALS = 52171.3499 EELEC = -485174.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 258243.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318109.5921 EKtot = 78113.2943 EPtot = -396222.8864 BOND = 1382.8249 ANGLE = 3753.6621 DIHED = 5386.3770 1-4 NB = 1764.5356 1-4 EEL = 24370.7409 VDWAALS = 52344.5749 EELEC = -485225.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 258244.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318108.6326 EKtot = 77932.4408 EPtot = -396041.0733 BOND = 1396.9045 ANGLE = 3707.4723 DIHED = 5359.0293 1-4 NB = 1788.4599 1-4 EEL = 24407.6076 VDWAALS = 52151.5248 EELEC = -484852.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 258245.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318111.4505 EKtot = 78041.3644 EPtot = -396152.8149 BOND = 1422.4297 ANGLE = 3689.8321 DIHED = 5357.2960 1-4 NB = 1745.5919 1-4 EEL = 24332.5447 VDWAALS = 52958.2652 EELEC = -485658.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 258246.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318111.4209 EKtot = 78122.3436 EPtot = -396233.7645 BOND = 1388.8034 ANGLE = 3717.8462 DIHED = 5398.2323 1-4 NB = 1767.7712 1-4 EEL = 24412.0530 VDWAALS = 51690.8946 EELEC = -484609.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 258247.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.8610 EKtot = 78276.1451 EPtot = -396386.0060 BOND = 1419.3707 ANGLE = 3719.8401 DIHED = 5343.9516 1-4 NB = 1788.8110 1-4 EEL = 24375.6293 VDWAALS = 51856.1213 EELEC = -484889.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 258248.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318112.0586 EKtot = 78183.4520 EPtot = -396295.5106 BOND = 1372.1389 ANGLE = 3685.0056 DIHED = 5388.4208 1-4 NB = 1799.2604 1-4 EEL = 24459.0669 VDWAALS = 52352.6613 EELEC = -485352.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 258249.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318111.5024 EKtot = 77828.8679 EPtot = -395940.3703 BOND = 1408.4042 ANGLE = 3722.7716 DIHED = 5360.7837 1-4 NB = 1804.0770 1-4 EEL = 24452.2235 VDWAALS = 52177.4088 EELEC = -484866.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 258250.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318110.1579 EKtot = 77774.3030 EPtot = -395884.4609 BOND = 1374.3481 ANGLE = 3757.6850 DIHED = 5394.2389 1-4 NB = 1776.8334 1-4 EEL = 24362.0840 VDWAALS = 52706.7458 EELEC = -485256.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 258251.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318110.0524 EKtot = 78241.2759 EPtot = -396351.3283 BOND = 1444.7067 ANGLE = 3634.4135 DIHED = 5362.8452 1-4 NB = 1771.7631 1-4 EEL = 24414.3397 VDWAALS = 52504.2677 EELEC = -485483.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 258252.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.8792 EKtot = 78275.0792 EPtot = -396384.9584 BOND = 1413.0891 ANGLE = 3660.3457 DIHED = 5342.4330 1-4 NB = 1780.1168 1-4 EEL = 24437.3317 VDWAALS = 52433.7983 EELEC = -485452.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 258253.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.3677 EKtot = 77970.1014 EPtot = -396079.4691 BOND = 1357.0557 ANGLE = 3655.9156 DIHED = 5396.8020 1-4 NB = 1789.0740 1-4 EEL = 24427.3004 VDWAALS = 52353.5574 EELEC = -485059.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 258254.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.7970 EKtot = 78127.9195 EPtot = -396238.7165 BOND = 1403.8082 ANGLE = 3692.0766 DIHED = 5399.6207 1-4 NB = 1753.7887 1-4 EEL = 24392.8355 VDWAALS = 52037.1246 EELEC = -484917.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 258255.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318110.7667 EKtot = 78338.0858 EPtot = -396448.8525 BOND = 1376.5079 ANGLE = 3652.0372 DIHED = 5340.4693 1-4 NB = 1768.8524 1-4 EEL = 24417.9195 VDWAALS = 52282.0397 EELEC = -485286.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 258256.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318109.9887 EKtot = 78307.8247 EPtot = -396417.8134 BOND = 1360.0693 ANGLE = 3659.4240 DIHED = 5361.2699 1-4 NB = 1771.2741 1-4 EEL = 24396.2523 VDWAALS = 52391.1639 EELEC = -485357.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 258257.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318108.8234 EKtot = 78089.8887 EPtot = -396198.7121 BOND = 1335.2529 ANGLE = 3660.5245 DIHED = 5426.8983 1-4 NB = 1750.7320 1-4 EEL = 24370.1256 VDWAALS = 52383.2385 EELEC = -485125.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 258258.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318109.4724 EKtot = 77902.1560 EPtot = -396011.6284 BOND = 1369.6780 ANGLE = 3708.6491 DIHED = 5380.3056 1-4 NB = 1781.9267 1-4 EEL = 24450.3031 VDWAALS = 52599.9574 EELEC = -485302.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 258259.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318108.1975 EKtot = 78130.1125 EPtot = -396238.3100 BOND = 1439.6150 ANGLE = 3629.9029 DIHED = 5401.8330 1-4 NB = 1758.1610 1-4 EEL = 24371.9024 VDWAALS = 52335.5227 EELEC = -485175.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 258260.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318108.4330 EKtot = 77989.8632 EPtot = -396098.2962 BOND = 1341.7399 ANGLE = 3705.0326 DIHED = 5406.0068 1-4 NB = 1779.7669 1-4 EEL = 24477.6363 VDWAALS = 52576.6759 EELEC = -485385.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 258261.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.1623 EKtot = 78084.9821 EPtot = -396195.1445 BOND = 1360.5379 ANGLE = 3641.2503 DIHED = 5383.4957 1-4 NB = 1813.7823 1-4 EEL = 24479.3978 VDWAALS = 52214.4117 EELEC = -485088.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 258262.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318108.6775 EKtot = 78550.5719 EPtot = -396659.2494 BOND = 1331.1136 ANGLE = 3717.3418 DIHED = 5411.5244 1-4 NB = 1774.0784 1-4 EEL = 24358.5168 VDWAALS = 53070.4845 EELEC = -486322.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 258263.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318110.5468 EKtot = 78430.3472 EPtot = -396540.8940 BOND = 1363.2462 ANGLE = 3706.8749 DIHED = 5403.0238 1-4 NB = 1782.0960 1-4 EEL = 24347.4046 VDWAALS = 53111.7204 EELEC = -486255.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 258264.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318110.7132 EKtot = 78229.1459 EPtot = -396339.8591 BOND = 1338.8922 ANGLE = 3717.1362 DIHED = 5369.9772 1-4 NB = 1788.3195 1-4 EEL = 24400.4414 VDWAALS = 51960.8460 EELEC = -484915.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 258265.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318109.0447 EKtot = 78357.1201 EPtot = -396466.1648 BOND = 1402.7223 ANGLE = 3646.8342 DIHED = 5405.5090 1-4 NB = 1793.4811 1-4 EEL = 24404.7806 VDWAALS = 52219.4082 EELEC = -485338.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 258266.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318108.6672 EKtot = 78086.9673 EPtot = -396195.6344 BOND = 1353.5409 ANGLE = 3744.7016 DIHED = 5373.2757 1-4 NB = 1788.6149 1-4 EEL = 24382.2249 VDWAALS = 52858.0763 EELEC = -485696.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 258267.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318108.6519 EKtot = 78238.3964 EPtot = -396347.0483 BOND = 1376.2468 ANGLE = 3764.4827 DIHED = 5426.6876 1-4 NB = 1792.3575 1-4 EEL = 24373.8430 VDWAALS = 52624.8824 EELEC = -485705.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 258268.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318108.7351 EKtot = 78168.7357 EPtot = -396277.4708 BOND = 1398.2641 ANGLE = 3713.6475 DIHED = 5386.6829 1-4 NB = 1784.1350 1-4 EEL = 24416.0425 VDWAALS = 52261.7342 EELEC = -485237.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 258269.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.7680 EKtot = 78161.0784 EPtot = -396271.8463 BOND = 1422.4535 ANGLE = 3612.6407 DIHED = 5382.2274 1-4 NB = 1770.5705 1-4 EEL = 24367.9770 VDWAALS = 52301.9683 EELEC = -485129.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 258270.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318109.7573 EKtot = 77972.9502 EPtot = -396082.7074 BOND = 1387.8543 ANGLE = 3704.2243 DIHED = 5343.8398 1-4 NB = 1750.8867 1-4 EEL = 24363.1713 VDWAALS = 53181.4132 EELEC = -485814.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 258271.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318109.5731 EKtot = 78079.5648 EPtot = -396189.1379 BOND = 1393.2246 ANGLE = 3666.1674 DIHED = 5336.7874 1-4 NB = 1776.9530 1-4 EEL = 24384.4022 VDWAALS = 52293.8625 EELEC = -485040.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 258272.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318108.0881 EKtot = 78047.7696 EPtot = -396155.8577 BOND = 1404.6244 ANGLE = 3676.8697 DIHED = 5390.3653 1-4 NB = 1790.4141 1-4 EEL = 24410.2781 VDWAALS = 53030.1902 EELEC = -485858.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 258273.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318108.8119 EKtot = 78144.2609 EPtot = -396253.0728 BOND = 1382.5606 ANGLE = 3677.3071 DIHED = 5390.6710 1-4 NB = 1786.7648 1-4 EEL = 24328.5961 VDWAALS = 52641.2224 EELEC = -485460.1950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 258274.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318110.3475 EKtot = 78140.5573 EPtot = -396250.9047 BOND = 1368.9738 ANGLE = 3687.6383 DIHED = 5411.0136 1-4 NB = 1785.8031 1-4 EEL = 24429.0067 VDWAALS = 52519.2952 EELEC = -485452.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 258275.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.2671 EKtot = 78215.9734 EPtot = -396326.2405 BOND = 1320.7300 ANGLE = 3714.6015 DIHED = 5404.9472 1-4 NB = 1817.6976 1-4 EEL = 24384.1871 VDWAALS = 52608.2998 EELEC = -485576.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 258276.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318108.8962 EKtot = 78153.5700 EPtot = -396262.4662 BOND = 1395.0002 ANGLE = 3740.2182 DIHED = 5336.7336 1-4 NB = 1767.0842 1-4 EEL = 24446.4112 VDWAALS = 52581.0572 EELEC = -485528.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 258277.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318111.8897 EKtot = 78332.3322 EPtot = -396444.2219 BOND = 1325.9174 ANGLE = 3678.9190 DIHED = 5409.7865 1-4 NB = 1788.8690 1-4 EEL = 24403.8484 VDWAALS = 52801.3557 EELEC = -485852.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 258278.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318108.8618 EKtot = 78152.5179 EPtot = -396261.3797 BOND = 1383.4714 ANGLE = 3733.8524 DIHED = 5416.3255 1-4 NB = 1762.7339 1-4 EEL = 24365.2412 VDWAALS = 52747.5247 EELEC = -485670.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 258279.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318109.4853 EKtot = 77952.4385 EPtot = -396061.9237 BOND = 1388.2824 ANGLE = 3685.0479 DIHED = 5401.3623 1-4 NB = 1769.3916 1-4 EEL = 24323.2962 VDWAALS = 52749.0418 EELEC = -485378.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 258280.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.0453 EKtot = 78194.5928 EPtot = -396304.6381 BOND = 1380.8827 ANGLE = 3642.7383 DIHED = 5380.9617 1-4 NB = 1772.8983 1-4 EEL = 24391.9189 VDWAALS = 52201.3550 EELEC = -485075.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 258281.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318108.4999 EKtot = 78038.3334 EPtot = -396146.8333 BOND = 1390.7798 ANGLE = 3719.0289 DIHED = 5389.0607 1-4 NB = 1804.2751 1-4 EEL = 24365.7436 VDWAALS = 52298.7370 EELEC = -485114.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 258282.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318109.2239 EKtot = 78000.0256 EPtot = -396109.2495 BOND = 1371.3466 ANGLE = 3736.3488 DIHED = 5387.5309 1-4 NB = 1782.7904 1-4 EEL = 24357.3106 VDWAALS = 52758.3815 EELEC = -485502.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 258283.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318110.8118 EKtot = 78208.6461 EPtot = -396319.4579 BOND = 1352.9382 ANGLE = 3678.3998 DIHED = 5396.6118 1-4 NB = 1802.9679 1-4 EEL = 24412.7131 VDWAALS = 52617.6167 EELEC = -485580.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 258284.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318110.8187 EKtot = 78369.1540 EPtot = -396479.9726 BOND = 1345.3250 ANGLE = 3687.9293 DIHED = 5406.1771 1-4 NB = 1797.2771 1-4 EEL = 24426.7038 VDWAALS = 52538.0365 EELEC = -485681.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 258285.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318110.8207 EKtot = 77941.7227 EPtot = -396052.5435 BOND = 1380.4537 ANGLE = 3650.6955 DIHED = 5387.2529 1-4 NB = 1802.2765 1-4 EEL = 24382.5919 VDWAALS = 52643.6667 EELEC = -485299.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 258286.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318109.6351 EKtot = 78137.7395 EPtot = -396247.3747 BOND = 1407.3929 ANGLE = 3735.9992 DIHED = 5393.0037 1-4 NB = 1791.1614 1-4 EEL = 24400.8858 VDWAALS = 52539.8389 EELEC = -485515.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 258287.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318111.0571 EKtot = 78289.1235 EPtot = -396400.1806 BOND = 1406.1496 ANGLE = 3795.2396 DIHED = 5371.5548 1-4 NB = 1781.8526 1-4 EEL = 24386.4534 VDWAALS = 52503.5964 EELEC = -485645.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 258288.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318111.2014 EKtot = 78417.3885 EPtot = -396528.5898 BOND = 1388.3257 ANGLE = 3734.3291 DIHED = 5427.0854 1-4 NB = 1813.0100 1-4 EEL = 24405.2825 VDWAALS = 52618.4711 EELEC = -485915.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 258289.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318111.7664 EKtot = 78308.7682 EPtot = -396420.5346 BOND = 1381.8376 ANGLE = 3793.0416 DIHED = 5400.8080 1-4 NB = 1754.8875 1-4 EEL = 24304.9264 VDWAALS = 52404.8587 EELEC = -485460.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7524E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 258290.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318110.2479 EKtot = 78005.5579 EPtot = -396115.8058 BOND = 1427.6932 ANGLE = 3717.8617 DIHED = 5345.2588 1-4 NB = 1783.6964 1-4 EEL = 24350.0938 VDWAALS = 52572.5213 EELEC = -485312.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 258291.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318111.6637 EKtot = 78140.9796 EPtot = -396252.6433 BOND = 1414.3573 ANGLE = 3689.8155 DIHED = 5355.0817 1-4 NB = 1802.6128 1-4 EEL = 24418.0903 VDWAALS = 52347.4745 EELEC = -485280.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 258292.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.7078 EKtot = 78256.4330 EPtot = -396367.1409 BOND = 1347.6157 ANGLE = 3684.0173 DIHED = 5399.8432 1-4 NB = 1812.8561 1-4 EEL = 24409.4287 VDWAALS = 52430.8863 EELEC = -485451.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 258293.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318109.7428 EKtot = 78393.9218 EPtot = -396503.6646 BOND = 1448.3720 ANGLE = 3717.9605 DIHED = 5392.2833 1-4 NB = 1765.2759 1-4 EEL = 24311.4448 VDWAALS = 52756.6729 EELEC = -485895.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 258294.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.1066 EKtot = 78018.1631 EPtot = -396127.2697 BOND = 1372.8916 ANGLE = 3708.9840 DIHED = 5411.5886 1-4 NB = 1784.6995 1-4 EEL = 24339.1611 VDWAALS = 52435.3387 EELEC = -485179.9332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 258295.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318110.7653 EKtot = 78047.7951 EPtot = -396158.5603 BOND = 1398.2971 ANGLE = 3671.0297 DIHED = 5394.7232 1-4 NB = 1777.5379 1-4 EEL = 24383.7856 VDWAALS = 52268.4708 EELEC = -485052.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 258296.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318110.8094 EKtot = 78252.3640 EPtot = -396363.1734 BOND = 1402.4503 ANGLE = 3752.8663 DIHED = 5429.2239 1-4 NB = 1748.9164 1-4 EEL = 24265.7299 VDWAALS = 52656.6459 EELEC = -485619.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 258297.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318109.5151 EKtot = 78440.8658 EPtot = -396550.3810 BOND = 1410.1954 ANGLE = 3702.6516 DIHED = 5383.2025 1-4 NB = 1780.1899 1-4 EEL = 24400.8701 VDWAALS = 52748.9196 EELEC = -485976.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 258298.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318109.0897 EKtot = 77955.8596 EPtot = -396064.9493 BOND = 1413.8642 ANGLE = 3769.0734 DIHED = 5382.9296 1-4 NB = 1775.3277 1-4 EEL = 24406.2105 VDWAALS = 51780.7571 EELEC = -484593.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 258299.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318110.2885 EKtot = 78259.9317 EPtot = -396370.2202 BOND = 1400.3818 ANGLE = 3823.0886 DIHED = 5429.2242 1-4 NB = 1726.3370 1-4 EEL = 24328.5356 VDWAALS = 52507.8495 EELEC = -485585.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 258300.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318109.2236 EKtot = 78168.9601 EPtot = -396278.1837 BOND = 1399.7797 ANGLE = 3770.6877 DIHED = 5410.8261 1-4 NB = 1811.9999 1-4 EEL = 24431.9213 VDWAALS = 52651.1273 EELEC = -485754.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 258301.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318110.1659 EKtot = 77983.0289 EPtot = -396093.1948 BOND = 1397.7523 ANGLE = 3705.7958 DIHED = 5408.0126 1-4 NB = 1786.4462 1-4 EEL = 24444.1039 VDWAALS = 52185.6747 EELEC = -485020.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 258302.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318108.9836 EKtot = 78169.9273 EPtot = -396278.9109 BOND = 1459.0430 ANGLE = 3747.6198 DIHED = 5399.7093 1-4 NB = 1784.8200 1-4 EEL = 24425.4048 VDWAALS = 53094.7051 EELEC = -486190.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 258303.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318109.3121 EKtot = 78147.2845 EPtot = -396256.5966 BOND = 1396.7690 ANGLE = 3750.4082 DIHED = 5379.5998 1-4 NB = 1761.4903 1-4 EEL = 24337.9393 VDWAALS = 52375.9118 EELEC = -485258.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 258304.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318111.0127 EKtot = 78189.3544 EPtot = -396300.3671 BOND = 1403.9481 ANGLE = 3752.3113 DIHED = 5387.1577 1-4 NB = 1789.6017 1-4 EEL = 24367.1374 VDWAALS = 52204.7663 EELEC = -485205.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 258305.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318110.8786 EKtot = 78177.9303 EPtot = -396288.8088 BOND = 1420.8049 ANGLE = 3637.6386 DIHED = 5378.5018 1-4 NB = 1780.4357 1-4 EEL = 24408.0352 VDWAALS = 52278.0435 EELEC = -485192.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 258306.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318108.2793 EKtot = 78017.3196 EPtot = -396125.5990 BOND = 1391.8860 ANGLE = 3765.7157 DIHED = 5401.3626 1-4 NB = 1786.0836 1-4 EEL = 24386.5335 VDWAALS = 52421.6557 EELEC = -485278.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 258307.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318110.3813 EKtot = 78431.1619 EPtot = -396541.5432 BOND = 1382.0546 ANGLE = 3768.9270 DIHED = 5387.9409 1-4 NB = 1772.6789 1-4 EEL = 24245.7758 VDWAALS = 52632.5319 EELEC = -485731.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 258308.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.2855 EKtot = 78215.6370 EPtot = -396325.9225 BOND = 1405.0592 ANGLE = 3642.9345 DIHED = 5409.2010 1-4 NB = 1780.4523 1-4 EEL = 24344.7252 VDWAALS = 52167.6811 EELEC = -485075.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 258309.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318109.3570 EKtot = 77811.0840 EPtot = -395920.4410 BOND = 1384.7691 ANGLE = 3702.5771 DIHED = 5405.9197 1-4 NB = 1788.4182 1-4 EEL = 24359.0411 VDWAALS = 52164.7059 EELEC = -484725.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 258310.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318109.9488 EKtot = 78183.8051 EPtot = -396293.7539 BOND = 1405.7600 ANGLE = 3747.6909 DIHED = 5370.9661 1-4 NB = 1752.6355 1-4 EEL = 24334.8683 VDWAALS = 52420.6275 EELEC = -485326.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 258311.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318110.1977 EKtot = 78266.4168 EPtot = -396376.6146 BOND = 1353.2582 ANGLE = 3699.2951 DIHED = 5357.8883 1-4 NB = 1770.4734 1-4 EEL = 24395.4622 VDWAALS = 51963.0637 EELEC = -484916.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 258312.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318110.2801 EKtot = 78037.7747 EPtot = -396148.0547 BOND = 1415.5277 ANGLE = 3625.2878 DIHED = 5344.0262 1-4 NB = 1764.5839 1-4 EEL = 24358.4092 VDWAALS = 52309.5464 EELEC = -484965.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 258313.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318110.2080 EKtot = 78454.4264 EPtot = -396564.6344 BOND = 1406.1395 ANGLE = 3633.1248 DIHED = 5391.0078 1-4 NB = 1796.3889 1-4 EEL = 24392.3893 VDWAALS = 53203.4194 EELEC = -486387.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 258314.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318109.9310 EKtot = 77976.5687 EPtot = -396086.4997 BOND = 1385.9147 ANGLE = 3662.4685 DIHED = 5377.8630 1-4 NB = 1782.4957 1-4 EEL = 24427.1124 VDWAALS = 51915.7919 EELEC = -484638.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 258315.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.8864 EKtot = 78088.0691 EPtot = -396198.9555 BOND = 1392.8973 ANGLE = 3702.1310 DIHED = 5357.8025 1-4 NB = 1802.0583 1-4 EEL = 24336.0992 VDWAALS = 52364.3212 EELEC = -485154.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 258316.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.5676 EKtot = 78085.2071 EPtot = -396195.7747 BOND = 1398.5344 ANGLE = 3682.6719 DIHED = 5395.3350 1-4 NB = 1756.1045 1-4 EEL = 24398.1094 VDWAALS = 52486.4180 EELEC = -485312.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 258317.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318110.0874 EKtot = 77955.6948 EPtot = -396065.7822 BOND = 1411.8683 ANGLE = 3661.6552 DIHED = 5392.4468 1-4 NB = 1774.0834 1-4 EEL = 24393.4940 VDWAALS = 52128.1467 EELEC = -484827.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 258318.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318109.0894 EKtot = 78231.7472 EPtot = -396340.8366 BOND = 1395.8750 ANGLE = 3666.7430 DIHED = 5349.9798 1-4 NB = 1795.1185 1-4 EEL = 24289.2483 VDWAALS = 52043.0482 EELEC = -484880.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 258319.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318109.5754 EKtot = 78373.5831 EPtot = -396483.1585 BOND = 1384.7422 ANGLE = 3661.1780 DIHED = 5455.4049 1-4 NB = 1777.8220 1-4 EEL = 24383.8435 VDWAALS = 52622.1173 EELEC = -485768.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 258320.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318110.1093 EKtot = 77892.8054 EPtot = -396002.9146 BOND = 1412.9185 ANGLE = 3708.7855 DIHED = 5346.9653 1-4 NB = 1796.1169 1-4 EEL = 24334.0516 VDWAALS = 52206.8277 EELEC = -484808.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 258321.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318109.1583 EKtot = 78128.5371 EPtot = -396237.6954 BOND = 1404.2547 ANGLE = 3738.6494 DIHED = 5367.1377 1-4 NB = 1783.0857 1-4 EEL = 24436.6736 VDWAALS = 52949.2911 EELEC = -485916.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 258322.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318111.0819 EKtot = 78238.1342 EPtot = -396349.2161 BOND = 1389.9656 ANGLE = 3762.4193 DIHED = 5398.8670 1-4 NB = 1764.6237 1-4 EEL = 24440.3628 VDWAALS = 52397.2935 EELEC = -485502.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 258323.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318111.2824 EKtot = 78253.0138 EPtot = -396364.2962 BOND = 1375.3365 ANGLE = 3770.9071 DIHED = 5400.3273 1-4 NB = 1796.7043 1-4 EEL = 24395.1062 VDWAALS = 52704.1029 EELEC = -485806.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 258324.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318109.7567 EKtot = 77683.4727 EPtot = -395793.2294 BOND = 1419.8039 ANGLE = 3652.0591 DIHED = 5414.5181 1-4 NB = 1819.4764 1-4 EEL = 24429.6927 VDWAALS = 51998.4555 EELEC = -484527.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 258325.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318109.7518 EKtot = 78090.6538 EPtot = -396200.4056 BOND = 1402.5786 ANGLE = 3676.6797 DIHED = 5412.7951 1-4 NB = 1813.1512 1-4 EEL = 24380.2016 VDWAALS = 52293.2192 EELEC = -485179.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 258326.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318110.6255 EKtot = 78253.3382 EPtot = -396363.9637 BOND = 1342.8072 ANGLE = 3789.3104 DIHED = 5414.8376 1-4 NB = 1791.5696 1-4 EEL = 24251.8284 VDWAALS = 52693.8977 EELEC = -485648.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 258327.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318109.5505 EKtot = 78117.8509 EPtot = -396227.4013 BOND = 1399.4725 ANGLE = 3773.2462 DIHED = 5362.9819 1-4 NB = 1765.8806 1-4 EEL = 24328.2632 VDWAALS = 52038.2804 EELEC = -484895.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 258328.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318109.8040 EKtot = 78380.8656 EPtot = -396490.6696 BOND = 1387.3995 ANGLE = 3696.9099 DIHED = 5358.7882 1-4 NB = 1797.8448 1-4 EEL = 24364.5700 VDWAALS = 52319.0753 EELEC = -485415.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 258329.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318110.8899 EKtot = 77978.8570 EPtot = -396089.7468 BOND = 1352.7793 ANGLE = 3813.3242 DIHED = 5411.1437 1-4 NB = 1812.7836 1-4 EEL = 24433.7165 VDWAALS = 52332.7439 EELEC = -485246.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 258330.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318109.9605 EKtot = 78351.3774 EPtot = -396461.3380 BOND = 1423.7426 ANGLE = 3763.6295 DIHED = 5356.5733 1-4 NB = 1799.2979 1-4 EEL = 24365.6125 VDWAALS = 52321.3342 EELEC = -485491.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 258331.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318110.2226 EKtot = 78071.9950 EPtot = -396182.2176 BOND = 1390.6681 ANGLE = 3735.7626 DIHED = 5380.0617 1-4 NB = 1792.4393 1-4 EEL = 24379.0503 VDWAALS = 52208.4360 EELEC = -485068.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 258332.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318110.4641 EKtot = 78381.2680 EPtot = -396491.7321 BOND = 1405.4321 ANGLE = 3773.7794 DIHED = 5367.0620 1-4 NB = 1761.6235 1-4 EEL = 24327.5077 VDWAALS = 52679.7181 EELEC = -485806.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 258333.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318110.8156 EKtot = 78012.9718 EPtot = -396123.7875 BOND = 1375.0792 ANGLE = 3809.8206 DIHED = 5405.1214 1-4 NB = 1771.0059 1-4 EEL = 24402.9174 VDWAALS = 51565.9556 EELEC = -484453.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 258334.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318111.0766 EKtot = 78260.7003 EPtot = -396371.7768 BOND = 1417.0032 ANGLE = 3730.2688 DIHED = 5387.7612 1-4 NB = 1769.1410 1-4 EEL = 24384.6538 VDWAALS = 52606.9494 EELEC = -485667.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 258335.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318109.9420 EKtot = 78331.1114 EPtot = -396441.0534 BOND = 1416.2641 ANGLE = 3708.4845 DIHED = 5417.8652 1-4 NB = 1781.8937 1-4 EEL = 24476.6323 VDWAALS = 52929.3739 EELEC = -486171.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 258336.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318109.1956 EKtot = 78145.9283 EPtot = -396255.1239 BOND = 1421.2484 ANGLE = 3704.6828 DIHED = 5403.6273 1-4 NB = 1757.4373 1-4 EEL = 24333.9862 VDWAALS = 52240.2814 EELEC = -485116.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 258337.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318109.6407 EKtot = 78069.2772 EPtot = -396178.9179 BOND = 1423.3619 ANGLE = 3703.0809 DIHED = 5362.4305 1-4 NB = 1799.7994 1-4 EEL = 24417.0203 VDWAALS = 52710.3131 EELEC = -485594.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 258338.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.4273 EKtot = 78216.3258 EPtot = -396326.7531 BOND = 1370.9445 ANGLE = 3677.2403 DIHED = 5350.7178 1-4 NB = 1815.7543 1-4 EEL = 24355.8488 VDWAALS = 52455.3765 EELEC = -485352.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 258339.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.8346 EKtot = 78019.1901 EPtot = -396129.0248 BOND = 1373.0267 ANGLE = 3764.2306 DIHED = 5378.2667 1-4 NB = 1809.5984 1-4 EEL = 24368.2768 VDWAALS = 52058.1379 EELEC = -484880.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 258340.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318109.1995 EKtot = 78086.3051 EPtot = -396195.5046 BOND = 1429.0216 ANGLE = 3737.2410 DIHED = 5383.8906 1-4 NB = 1768.6196 1-4 EEL = 24370.8317 VDWAALS = 52305.0739 EELEC = -485190.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 258341.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.6561 EKtot = 78108.9811 EPtot = -396218.6372 BOND = 1402.2838 ANGLE = 3775.2021 DIHED = 5365.4832 1-4 NB = 1764.8395 1-4 EEL = 24355.6577 VDWAALS = 51967.4502 EELEC = -484849.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 258342.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318110.1041 EKtot = 78160.2262 EPtot = -396270.3303 BOND = 1384.9405 ANGLE = 3826.1031 DIHED = 5403.7568 1-4 NB = 1784.3541 1-4 EEL = 24313.4375 VDWAALS = 52563.3096 EELEC = -485546.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 258343.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318109.2257 EKtot = 77853.7131 EPtot = -395962.9388 BOND = 1418.0025 ANGLE = 3791.1981 DIHED = 5374.9386 1-4 NB = 1772.7559 1-4 EEL = 24292.9490 VDWAALS = 52551.6984 EELEC = -485164.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 258344.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318110.1694 EKtot = 78013.4587 EPtot = -396123.6281 BOND = 1400.3017 ANGLE = 3672.6367 DIHED = 5412.5118 1-4 NB = 1790.4542 1-4 EEL = 24375.1875 VDWAALS = 52314.5943 EELEC = -485089.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 258345.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318107.8859 EKtot = 77780.8570 EPtot = -395888.7428 BOND = 1450.2111 ANGLE = 3787.6386 DIHED = 5379.5001 1-4 NB = 1765.9743 1-4 EEL = 24327.2884 VDWAALS = 52076.9349 EELEC = -484676.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 258346.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318109.3217 EKtot = 77703.0094 EPtot = -395812.3312 BOND = 1449.0039 ANGLE = 3753.5030 DIHED = 5412.1843 1-4 NB = 1771.7621 1-4 EEL = 24384.5552 VDWAALS = 52917.9952 EELEC = -485501.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 258347.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.6139 EKtot = 78274.4505 EPtot = -396384.0644 BOND = 1413.2817 ANGLE = 3775.8960 DIHED = 5363.4952 1-4 NB = 1762.6397 1-4 EEL = 24328.2889 VDWAALS = 52579.3046 EELEC = -485606.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 258348.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318111.2037 EKtot = 78238.7206 EPtot = -396349.9244 BOND = 1422.7737 ANGLE = 3722.8387 DIHED = 5370.7562 1-4 NB = 1786.1739 1-4 EEL = 24353.9160 VDWAALS = 52714.7393 EELEC = -485721.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 258349.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.4176 EKtot = 78183.1934 EPtot = -396293.6109 BOND = 1403.7021 ANGLE = 3714.6343 DIHED = 5393.7101 1-4 NB = 1772.8093 1-4 EEL = 24384.9183 VDWAALS = 52250.7399 EELEC = -485214.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 258350.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.1543 EKtot = 78171.9226 EPtot = -396281.0769 BOND = 1411.8570 ANGLE = 3773.4809 DIHED = 5382.3995 1-4 NB = 1778.3636 1-4 EEL = 24307.0273 VDWAALS = 52480.7196 EELEC = -485414.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 258351.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318110.0786 EKtot = 77978.4440 EPtot = -396088.5226 BOND = 1382.7468 ANGLE = 3705.3956 DIHED = 5358.9088 1-4 NB = 1810.3514 1-4 EEL = 24313.2140 VDWAALS = 52148.5766 EELEC = -484807.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 258352.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318108.1519 EKtot = 77661.2848 EPtot = -395769.4367 BOND = 1353.9804 ANGLE = 3729.7118 DIHED = 5339.0000 1-4 NB = 1770.0120 1-4 EEL = 24310.5285 VDWAALS = 51847.8766 EELEC = -484120.5460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 258353.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318109.6280 EKtot = 78267.7001 EPtot = -396377.3281 BOND = 1364.2151 ANGLE = 3695.8533 DIHED = 5399.6244 1-4 NB = 1802.7998 1-4 EEL = 24338.5497 VDWAALS = 52825.3037 EELEC = -485803.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 258354.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318110.3439 EKtot = 78049.8021 EPtot = -396160.1460 BOND = 1369.2598 ANGLE = 3747.0926 DIHED = 5366.6990 1-4 NB = 1779.2299 1-4 EEL = 24432.3078 VDWAALS = 51983.4073 EELEC = -484838.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 258355.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318112.4115 EKtot = 78241.1917 EPtot = -396353.6032 BOND = 1383.1121 ANGLE = 3645.5142 DIHED = 5369.6905 1-4 NB = 1801.2800 1-4 EEL = 24396.7561 VDWAALS = 52120.2849 EELEC = -485070.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 258356.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318108.7985 EKtot = 78052.9215 EPtot = -396161.7200 BOND = 1378.2098 ANGLE = 3685.4427 DIHED = 5370.8816 1-4 NB = 1761.7640 1-4 EEL = 24329.5733 VDWAALS = 52369.8432 EELEC = -485057.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 258357.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318109.5420 EKtot = 78312.4501 EPtot = -396421.9921 BOND = 1374.1458 ANGLE = 3699.8982 DIHED = 5316.4039 1-4 NB = 1769.6454 1-4 EEL = 24416.9962 VDWAALS = 52222.1562 EELEC = -485221.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 258358.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318109.2873 EKtot = 78123.6997 EPtot = -396232.9870 BOND = 1406.1163 ANGLE = 3649.6995 DIHED = 5397.0985 1-4 NB = 1758.0410 1-4 EEL = 24419.2382 VDWAALS = 52280.4229 EELEC = -485143.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 258359.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318109.2088 EKtot = 78023.2850 EPtot = -396132.4938 BOND = 1384.3250 ANGLE = 3621.7088 DIHED = 5382.9008 1-4 NB = 1776.3024 1-4 EEL = 24336.0733 VDWAALS = 52372.3414 EELEC = -485006.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 258360.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318108.3854 EKtot = 77960.7100 EPtot = -396069.0954 BOND = 1356.5500 ANGLE = 3722.8879 DIHED = 5373.5077 1-4 NB = 1783.4974 1-4 EEL = 24269.6833 VDWAALS = 52193.0740 EELEC = -484768.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 258361.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318108.2358 EKtot = 78220.1907 EPtot = -396328.4265 BOND = 1352.2522 ANGLE = 3688.8829 DIHED = 5354.4849 1-4 NB = 1806.9206 1-4 EEL = 24378.6832 VDWAALS = 52276.1234 EELEC = -485185.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 258362.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318109.2541 EKtot = 77947.5014 EPtot = -396056.7555 BOND = 1378.6648 ANGLE = 3641.0391 DIHED = 5368.6025 1-4 NB = 1812.6050 1-4 EEL = 24415.0638 VDWAALS = 52364.2311 EELEC = -485036.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 258363.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318109.5054 EKtot = 78223.5863 EPtot = -396333.0917 BOND = 1409.6274 ANGLE = 3631.3313 DIHED = 5359.5940 1-4 NB = 1785.5755 1-4 EEL = 24403.9504 VDWAALS = 52127.4498 EELEC = -485050.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 258364.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318109.5481 EKtot = 78089.3258 EPtot = -396198.8739 BOND = 1348.1034 ANGLE = 3690.8041 DIHED = 5363.0547 1-4 NB = 1756.4253 1-4 EEL = 24360.5112 VDWAALS = 52180.9610 EELEC = -484898.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 258365.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318109.8300 EKtot = 77955.2193 EPtot = -396065.0493 BOND = 1352.0240 ANGLE = 3728.4393 DIHED = 5379.4196 1-4 NB = 1800.0130 1-4 EEL = 24412.6500 VDWAALS = 52427.3337 EELEC = -485164.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 258366.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318109.8101 EKtot = 78088.0010 EPtot = -396197.8111 BOND = 1344.6262 ANGLE = 3680.6539 DIHED = 5388.8772 1-4 NB = 1823.2020 1-4 EEL = 24450.6071 VDWAALS = 52259.0315 EELEC = -485144.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 258367.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318109.5389 EKtot = 78105.0608 EPtot = -396214.5997 BOND = 1359.2219 ANGLE = 3712.9664 DIHED = 5393.7930 1-4 NB = 1765.8167 1-4 EEL = 24373.0726 VDWAALS = 52224.4717 EELEC = -485043.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 258368.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318110.2470 EKtot = 78411.9994 EPtot = -396522.2464 BOND = 1381.9939 ANGLE = 3672.9295 DIHED = 5359.9583 1-4 NB = 1796.8700 1-4 EEL = 24392.8924 VDWAALS = 52430.2827 EELEC = -485557.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 258369.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318109.6024 EKtot = 78071.3871 EPtot = -396180.9895 BOND = 1376.7710 ANGLE = 3609.0132 DIHED = 5357.8688 1-4 NB = 1810.9957 1-4 EEL = 24416.4279 VDWAALS = 52440.7947 EELEC = -485192.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 258370.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318108.8500 EKtot = 78041.1548 EPtot = -396150.0048 BOND = 1390.3330 ANGLE = 3692.4740 DIHED = 5373.6966 1-4 NB = 1793.5717 1-4 EEL = 24366.9385 VDWAALS = 52851.6706 EELEC = -485618.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 258371.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -318108.4210 EKtot = 77521.8649 EPtot = -395630.2859 BOND = 1391.7133 ANGLE = 3697.9176 DIHED = 5419.1736 1-4 NB = 1788.0442 1-4 EEL = 24353.4440 VDWAALS = 52218.7397 EELEC = -484499.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 258372.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318109.6007 EKtot = 77953.6911 EPtot = -396063.2918 BOND = 1352.8297 ANGLE = 3613.5652 DIHED = 5353.6920 1-4 NB = 1802.0681 1-4 EEL = 24346.2633 VDWAALS = 52265.6599 EELEC = -484797.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 258373.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318108.0575 EKtot = 78245.7090 EPtot = -396353.7664 BOND = 1398.6741 ANGLE = 3649.0423 DIHED = 5393.4733 1-4 NB = 1769.4843 1-4 EEL = 24389.6451 VDWAALS = 52674.9011 EELEC = -485628.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 258374.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318108.7587 EKtot = 78010.7278 EPtot = -396119.4865 BOND = 1344.8638 ANGLE = 3702.0323 DIHED = 5328.2549 1-4 NB = 1820.0930 1-4 EEL = 24388.0530 VDWAALS = 52210.0852 EELEC = -484912.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 258375.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318110.2874 EKtot = 77757.1494 EPtot = -395867.4368 BOND = 1398.3183 ANGLE = 3705.1374 DIHED = 5326.6563 1-4 NB = 1810.7566 1-4 EEL = 24425.2970 VDWAALS = 51883.1153 EELEC = -484416.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 258376.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318110.1192 EKtot = 77940.5674 EPtot = -396050.6866 BOND = 1351.0674 ANGLE = 3704.6938 DIHED = 5346.0105 1-4 NB = 1794.7147 1-4 EEL = 24355.2337 VDWAALS = 52346.7980 EELEC = -484949.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 258377.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318108.8486 EKtot = 78037.0535 EPtot = -396145.9021 BOND = 1399.5916 ANGLE = 3671.4783 DIHED = 5374.1966 1-4 NB = 1780.7528 1-4 EEL = 24394.8589 VDWAALS = 52423.4982 EELEC = -485190.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 258378.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318110.8129 EKtot = 78278.2549 EPtot = -396389.0679 BOND = 1322.0715 ANGLE = 3595.3624 DIHED = 5351.0211 1-4 NB = 1799.1683 1-4 EEL = 24459.2984 VDWAALS = 52955.5176 EELEC = -485871.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 258379.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.7615 EKtot = 78109.2575 EPtot = -396219.0190 BOND = 1416.2170 ANGLE = 3601.5531 DIHED = 5356.6936 1-4 NB = 1774.1373 1-4 EEL = 24435.2994 VDWAALS = 52037.1585 EELEC = -484840.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 258380.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318108.6559 EKtot = 77952.0933 EPtot = -396060.7492 BOND = 1370.5307 ANGLE = 3755.9222 DIHED = 5355.5505 1-4 NB = 1797.9898 1-4 EEL = 24478.4535 VDWAALS = 52201.6376 EELEC = -485020.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 258381.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318109.5534 EKtot = 78068.7885 EPtot = -396178.3419 BOND = 1401.4600 ANGLE = 3779.7694 DIHED = 5393.5161 1-4 NB = 1779.5356 1-4 EEL = 24395.5306 VDWAALS = 52829.8105 EELEC = -485757.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 258382.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318109.1849 EKtot = 77843.9140 EPtot = -395953.0989 BOND = 1440.7810 ANGLE = 3690.8189 DIHED = 5400.2746 1-4 NB = 1754.2555 1-4 EEL = 24334.9078 VDWAALS = 53092.5766 EELEC = -485666.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 258383.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318109.9698 EKtot = 78107.0098 EPtot = -396216.9796 BOND = 1395.5035 ANGLE = 3653.3405 DIHED = 5396.3275 1-4 NB = 1771.3556 1-4 EEL = 24435.3149 VDWAALS = 52214.0068 EELEC = -485082.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 258384.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318108.1731 EKtot = 78194.7780 EPtot = -396302.9511 BOND = 1352.8149 ANGLE = 3676.8726 DIHED = 5356.0064 1-4 NB = 1789.1907 1-4 EEL = 24415.0019 VDWAALS = 52610.3544 EELEC = -485503.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 258385.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318109.4592 EKtot = 78014.6598 EPtot = -396124.1190 BOND = 1398.4193 ANGLE = 3695.7073 DIHED = 5364.0467 1-4 NB = 1780.2936 1-4 EEL = 24413.2930 VDWAALS = 52388.2147 EELEC = -485164.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 258386.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318110.0068 EKtot = 78186.9743 EPtot = -396296.9812 BOND = 1386.4453 ANGLE = 3702.6625 DIHED = 5374.5505 1-4 NB = 1808.2988 1-4 EEL = 24410.9416 VDWAALS = 52565.8815 EELEC = -485545.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 258387.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318108.9143 EKtot = 78007.4209 EPtot = -396116.3352 BOND = 1377.9346 ANGLE = 3787.5750 DIHED = 5383.4358 1-4 NB = 1797.9692 1-4 EEL = 24385.7010 VDWAALS = 52118.2381 EELEC = -484967.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 258388.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318109.8383 EKtot = 78328.8850 EPtot = -396438.7233 BOND = 1403.0378 ANGLE = 3735.1974 DIHED = 5365.4536 1-4 NB = 1794.8372 1-4 EEL = 24393.9898 VDWAALS = 52566.3490 EELEC = -485697.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 258389.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.4344 EKtot = 78257.2285 EPtot = -396367.6628 BOND = 1398.1871 ANGLE = 3669.7749 DIHED = 5387.2060 1-4 NB = 1777.0870 1-4 EEL = 24396.7773 VDWAALS = 53031.4945 EELEC = -486028.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 258390.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318110.5286 EKtot = 77959.8041 EPtot = -396070.3327 BOND = 1408.8283 ANGLE = 3701.3483 DIHED = 5354.0094 1-4 NB = 1806.9228 1-4 EEL = 24439.6750 VDWAALS = 52652.6162 EELEC = -485433.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 258391.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318109.7908 EKtot = 78150.6991 EPtot = -396260.4899 BOND = 1332.3839 ANGLE = 3713.8976 DIHED = 5367.0906 1-4 NB = 1809.3256 1-4 EEL = 24425.9286 VDWAALS = 52246.1237 EELEC = -485155.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9556E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 258392.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318109.1593 EKtot = 78243.3299 EPtot = -396352.4893 BOND = 1396.0684 ANGLE = 3694.6775 DIHED = 5374.8093 1-4 NB = 1774.6851 1-4 EEL = 24383.2750 VDWAALS = 52473.8325 EELEC = -485449.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 258393.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318109.8176 EKtot = 78174.1608 EPtot = -396283.9784 BOND = 1359.0032 ANGLE = 3716.7655 DIHED = 5382.7080 1-4 NB = 1774.2430 1-4 EEL = 24454.1179 VDWAALS = 52219.2242 EELEC = -485190.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 258394.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318110.3268 EKtot = 78331.8491 EPtot = -396442.1760 BOND = 1381.2216 ANGLE = 3672.9124 DIHED = 5378.4835 1-4 NB = 1760.4980 1-4 EEL = 24440.3028 VDWAALS = 52609.7086 EELEC = -485685.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4270E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 258395.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318109.7619 EKtot = 77760.9760 EPtot = -395870.7378 BOND = 1390.3990 ANGLE = 3670.0018 DIHED = 5392.2624 1-4 NB = 1810.0627 1-4 EEL = 24412.6655 VDWAALS = 52248.6100 EELEC = -484794.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 258396.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.9745 EKtot = 78018.5554 EPtot = -396128.5299 BOND = 1378.2651 ANGLE = 3637.0732 DIHED = 5359.8159 1-4 NB = 1811.4431 1-4 EEL = 24469.9073 VDWAALS = 52149.9378 EELEC = -484934.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 258397.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318109.1857 EKtot = 78174.5543 EPtot = -396283.7400 BOND = 1401.3947 ANGLE = 3700.2885 DIHED = 5363.0957 1-4 NB = 1803.9603 1-4 EEL = 24355.7017 VDWAALS = 52837.9704 EELEC = -485746.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3864E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 258398.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318109.7619 EKtot = 77779.1544 EPtot = -395888.9162 BOND = 1374.2738 ANGLE = 3783.3967 DIHED = 5384.8268 1-4 NB = 1751.2074 1-4 EEL = 24459.0535 VDWAALS = 52330.1066 EELEC = -484971.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 258399.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.8489 EKtot = 78274.5615 EPtot = -396384.4104 BOND = 1376.6753 ANGLE = 3715.3748 DIHED = 5414.7193 1-4 NB = 1761.6227 1-4 EEL = 24422.7303 VDWAALS = 52215.4195 EELEC = -485290.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 258400.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318110.8445 EKtot = 78072.3487 EPtot = -396183.1933 BOND = 1375.5352 ANGLE = 3697.2675 DIHED = 5393.1867 1-4 NB = 1784.6027 1-4 EEL = 24356.5712 VDWAALS = 52377.9787 EELEC = -485168.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 258401.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318108.3496 EKtot = 78019.6535 EPtot = -396128.0031 BOND = 1329.7376 ANGLE = 3721.6480 DIHED = 5355.9086 1-4 NB = 1757.0482 1-4 EEL = 24403.6573 VDWAALS = 52677.0077 EELEC = -485373.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 258402.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318110.8534 EKtot = 78022.4156 EPtot = -396133.2689 BOND = 1365.7027 ANGLE = 3653.2035 DIHED = 5346.5326 1-4 NB = 1756.5752 1-4 EEL = 24389.4530 VDWAALS = 52186.2778 EELEC = -484831.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 258403.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318111.1228 EKtot = 78401.5853 EPtot = -396512.7082 BOND = 1345.2916 ANGLE = 3661.8375 DIHED = 5404.8767 1-4 NB = 1762.7018 1-4 EEL = 24416.5026 VDWAALS = 52439.4530 EELEC = -485543.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 258404.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318109.6603 EKtot = 78091.3892 EPtot = -396201.0495 BOND = 1401.2178 ANGLE = 3673.9928 DIHED = 5381.8854 1-4 NB = 1776.1141 1-4 EEL = 24330.8926 VDWAALS = 52712.7593 EELEC = -485477.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 258405.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318108.5365 EKtot = 78218.3224 EPtot = -396326.8589 BOND = 1388.2866 ANGLE = 3649.8339 DIHED = 5404.6062 1-4 NB = 1782.3331 1-4 EEL = 24358.8598 VDWAALS = 52420.5096 EELEC = -485331.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 258406.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318109.3164 EKtot = 78266.4298 EPtot = -396375.7462 BOND = 1374.6842 ANGLE = 3768.3405 DIHED = 5404.8400 1-4 NB = 1801.5638 1-4 EEL = 24357.5089 VDWAALS = 52265.2505 EELEC = -485347.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 258407.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318110.5325 EKtot = 78542.6030 EPtot = -396653.1355 BOND = 1384.8882 ANGLE = 3737.7407 DIHED = 5367.2759 1-4 NB = 1761.1936 1-4 EEL = 24338.1387 VDWAALS = 52260.2812 EELEC = -485502.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 258408.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.2047 EKtot = 78275.4454 EPtot = -396386.6501 BOND = 1422.5428 ANGLE = 3622.1981 DIHED = 5413.7010 1-4 NB = 1787.2408 1-4 EEL = 24370.7091 VDWAALS = 52459.5079 EELEC = -485462.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5821E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 258409.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318111.4255 EKtot = 78320.2009 EPtot = -396431.6264 BOND = 1368.6864 ANGLE = 3716.7641 DIHED = 5409.6900 1-4 NB = 1779.9744 1-4 EEL = 24408.4733 VDWAALS = 52810.1225 EELEC = -485925.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 258410.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318108.7134 EKtot = 77897.7280 EPtot = -396006.4413 BOND = 1411.1672 ANGLE = 3720.5264 DIHED = 5365.2692 1-4 NB = 1762.3853 1-4 EEL = 24383.5557 VDWAALS = 52646.9274 EELEC = -485296.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 258411.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318110.5136 EKtot = 78077.1224 EPtot = -396187.6361 BOND = 1379.5094 ANGLE = 3716.4018 DIHED = 5340.1808 1-4 NB = 1810.4227 1-4 EEL = 24399.1168 VDWAALS = 52304.6147 EELEC = -485137.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 258412.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.0616 EKtot = 78083.3354 EPtot = -396193.3970 BOND = 1369.0798 ANGLE = 3726.8866 DIHED = 5386.9483 1-4 NB = 1808.3097 1-4 EEL = 24413.3584 VDWAALS = 52440.2014 EELEC = -485338.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 258413.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.7723 EKtot = 78179.3651 EPtot = -396289.1373 BOND = 1404.4252 ANGLE = 3750.1959 DIHED = 5337.9436 1-4 NB = 1781.7371 1-4 EEL = 24294.3920 VDWAALS = 52172.8581 EELEC = -485030.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 258414.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.4983 EKtot = 78090.2868 EPtot = -396200.7851 BOND = 1359.7277 ANGLE = 3694.1484 DIHED = 5366.4527 1-4 NB = 1810.2737 1-4 EEL = 24362.3746 VDWAALS = 52191.1013 EELEC = -484984.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 258415.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318108.6349 EKtot = 77945.8266 EPtot = -396054.4615 BOND = 1415.2990 ANGLE = 3718.4801 DIHED = 5382.1335 1-4 NB = 1776.5668 1-4 EEL = 24364.3855 VDWAALS = 52263.5556 EELEC = -484974.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 258416.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318111.9588 EKtot = 78251.6016 EPtot = -396363.5603 BOND = 1400.5111 ANGLE = 3715.5548 DIHED = 5396.9915 1-4 NB = 1783.7245 1-4 EEL = 24321.5236 VDWAALS = 52523.0669 EELEC = -485504.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 258417.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318109.7026 EKtot = 78426.4586 EPtot = -396536.1612 BOND = 1358.9373 ANGLE = 3685.8496 DIHED = 5397.0826 1-4 NB = 1801.1608 1-4 EEL = 24427.7829 VDWAALS = 52994.4261 EELEC = -486201.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 258418.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318108.7437 EKtot = 78057.5410 EPtot = -396166.2848 BOND = 1377.3190 ANGLE = 3735.8777 DIHED = 5379.1432 1-4 NB = 1795.1503 1-4 EEL = 24377.2493 VDWAALS = 52572.4661 EELEC = -485403.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 258419.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318108.7754 EKtot = 77998.3149 EPtot = -396107.0903 BOND = 1392.2299 ANGLE = 3766.4187 DIHED = 5393.0267 1-4 NB = 1781.2756 1-4 EEL = 24343.6205 VDWAALS = 52184.0058 EELEC = -484967.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 258420.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318111.7413 EKtot = 78359.3197 EPtot = -396471.0610 BOND = 1381.2404 ANGLE = 3644.5550 DIHED = 5379.3570 1-4 NB = 1801.5261 1-4 EEL = 24404.4655 VDWAALS = 52586.4054 EELEC = -485668.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 258421.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318110.9609 EKtot = 78221.4476 EPtot = -396332.4085 BOND = 1387.1937 ANGLE = 3669.7264 DIHED = 5438.7336 1-4 NB = 1785.5947 1-4 EEL = 24420.3847 VDWAALS = 52246.8901 EELEC = -485280.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 258422.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318110.7561 EKtot = 78188.0938 EPtot = -396298.8499 BOND = 1375.8855 ANGLE = 3709.2573 DIHED = 5377.4556 1-4 NB = 1773.2317 1-4 EEL = 24329.3302 VDWAALS = 52529.8104 EELEC = -485393.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 258423.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318109.2881 EKtot = 78339.2263 EPtot = -396448.5144 BOND = 1418.8700 ANGLE = 3725.5643 DIHED = 5350.3828 1-4 NB = 1760.8966 1-4 EEL = 24298.3262 VDWAALS = 52286.2314 EELEC = -485288.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 258424.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318109.7316 EKtot = 77914.8643 EPtot = -396024.5959 BOND = 1392.5914 ANGLE = 3724.0224 DIHED = 5389.6167 1-4 NB = 1804.0786 1-4 EEL = 24436.3866 VDWAALS = 52640.7997 EELEC = -485412.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3122E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 258425.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318111.2376 EKtot = 78198.7205 EPtot = -396309.9581 BOND = 1370.4278 ANGLE = 3740.3459 DIHED = 5383.9030 1-4 NB = 1788.7315 1-4 EEL = 24378.4168 VDWAALS = 52879.5626 EELEC = -485851.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 258426.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318108.9759 EKtot = 78130.7821 EPtot = -396239.7580 BOND = 1427.1638 ANGLE = 3700.3125 DIHED = 5382.6594 1-4 NB = 1789.9104 1-4 EEL = 24408.7101 VDWAALS = 52614.9589 EELEC = -485563.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 258427.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.5949 EKtot = 78025.7095 EPtot = -396136.3044 BOND = 1420.9666 ANGLE = 3676.9885 DIHED = 5375.3458 1-4 NB = 1798.7747 1-4 EEL = 24372.2144 VDWAALS = 52405.3023 EELEC = -485185.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 258428.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318110.0035 EKtot = 78049.6533 EPtot = -396159.6569 BOND = 1347.5646 ANGLE = 3650.6609 DIHED = 5396.8576 1-4 NB = 1801.6429 1-4 EEL = 24455.7977 VDWAALS = 52592.5228 EELEC = -485404.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 258429.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318109.0022 EKtot = 78260.6733 EPtot = -396369.6755 BOND = 1358.4666 ANGLE = 3756.2253 DIHED = 5399.4933 1-4 NB = 1775.6392 1-4 EEL = 24344.1627 VDWAALS = 52188.6929 EELEC = -485192.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 258430.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.1817 EKtot = 78161.2411 EPtot = -396271.4228 BOND = 1384.8443 ANGLE = 3754.8512 DIHED = 5388.8785 1-4 NB = 1814.9307 1-4 EEL = 24415.7917 VDWAALS = 52502.4592 EELEC = -485533.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 258431.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318109.8924 EKtot = 78163.0148 EPtot = -396272.9071 BOND = 1392.2218 ANGLE = 3762.0981 DIHED = 5319.9076 1-4 NB = 1765.7063 1-4 EEL = 24362.0793 VDWAALS = 52449.3556 EELEC = -485324.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 258432.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318109.8304 EKtot = 78391.8850 EPtot = -396501.7153 BOND = 1400.5638 ANGLE = 3741.3794 DIHED = 5373.1166 1-4 NB = 1778.4532 1-4 EEL = 24427.7082 VDWAALS = 52508.0101 EELEC = -485730.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 258433.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318109.7859 EKtot = 78026.6846 EPtot = -396136.4705 BOND = 1361.2042 ANGLE = 3721.5930 DIHED = 5398.7552 1-4 NB = 1797.7746 1-4 EEL = 24417.5393 VDWAALS = 52531.0785 EELEC = -485364.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 258434.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318110.2311 EKtot = 78147.3197 EPtot = -396257.5508 BOND = 1371.1919 ANGLE = 3775.4198 DIHED = 5354.1830 1-4 NB = 1767.9523 1-4 EEL = 24474.5697 VDWAALS = 52506.6885 EELEC = -485507.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 258435.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318110.6982 EKtot = 78134.4559 EPtot = -396245.1541 BOND = 1403.2216 ANGLE = 3614.0254 DIHED = 5371.0151 1-4 NB = 1773.1007 1-4 EEL = 24385.6116 VDWAALS = 51910.9419 EELEC = -484703.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 258436.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.6833 EKtot = 78176.7559 EPtot = -396286.4392 BOND = 1397.9094 ANGLE = 3612.3835 DIHED = 5390.2123 1-4 NB = 1777.6345 1-4 EEL = 24324.9851 VDWAALS = 52534.9446 EELEC = -485324.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 258437.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318111.1666 EKtot = 78212.1236 EPtot = -396323.2901 BOND = 1381.2048 ANGLE = 3664.5224 DIHED = 5383.4313 1-4 NB = 1767.0132 1-4 EEL = 24368.1536 VDWAALS = 52421.9663 EELEC = -485309.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 258438.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318109.5822 EKtot = 78006.9577 EPtot = -396116.5398 BOND = 1347.7843 ANGLE = 3642.6030 DIHED = 5418.1695 1-4 NB = 1821.7029 1-4 EEL = 24433.5137 VDWAALS = 52495.5316 EELEC = -485275.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 258439.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318109.9840 EKtot = 77880.0272 EPtot = -395990.0113 BOND = 1415.9579 ANGLE = 3658.5437 DIHED = 5390.0359 1-4 NB = 1783.4107 1-4 EEL = 24357.7822 VDWAALS = 52096.0055 EELEC = -484691.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 258440.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318107.5583 EKtot = 77840.2760 EPtot = -395947.8343 BOND = 1397.7711 ANGLE = 3767.4341 DIHED = 5398.5626 1-4 NB = 1765.2450 1-4 EEL = 24402.0233 VDWAALS = 52551.8496 EELEC = -485230.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 258441.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318108.7827 EKtot = 77923.2784 EPtot = -396032.0612 BOND = 1316.6382 ANGLE = 3745.0862 DIHED = 5340.9263 1-4 NB = 1811.2440 1-4 EEL = 24379.8895 VDWAALS = 52389.7466 EELEC = -485015.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 258442.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318109.3786 EKtot = 78228.8142 EPtot = -396338.1928 BOND = 1385.6643 ANGLE = 3744.4211 DIHED = 5361.3202 1-4 NB = 1773.0903 1-4 EEL = 24319.0028 VDWAALS = 52449.2258 EELEC = -485370.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 258443.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318110.3052 EKtot = 77871.1658 EPtot = -395981.4710 BOND = 1339.7683 ANGLE = 3658.3996 DIHED = 5359.3106 1-4 NB = 1755.1850 1-4 EEL = 24417.7881 VDWAALS = 52231.8022 EELEC = -484743.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 258444.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.1973 EKtot = 77943.5093 EPtot = -396052.7066 BOND = 1333.7443 ANGLE = 3764.1212 DIHED = 5386.2475 1-4 NB = 1797.9438 1-4 EEL = 24356.4517 VDWAALS = 51937.4475 EELEC = -484628.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 258445.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318109.0944 EKtot = 78080.9855 EPtot = -396190.0800 BOND = 1400.8757 ANGLE = 3669.2086 DIHED = 5377.8489 1-4 NB = 1739.8255 1-4 EEL = 24305.6361 VDWAALS = 52128.6785 EELEC = -484812.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 258446.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318108.4797 EKtot = 78091.6150 EPtot = -396200.0948 BOND = 1395.6219 ANGLE = 3755.0982 DIHED = 5367.2684 1-4 NB = 1784.4434 1-4 EEL = 24361.6689 VDWAALS = 52760.3867 EELEC = -485624.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 258447.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318108.1534 EKtot = 78017.5783 EPtot = -396125.7316 BOND = 1426.6378 ANGLE = 3687.5777 DIHED = 5361.8560 1-4 NB = 1778.5987 1-4 EEL = 24318.4865 VDWAALS = 52427.4684 EELEC = -485126.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 258448.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318110.3012 EKtot = 77843.8080 EPtot = -395954.1093 BOND = 1410.4244 ANGLE = 3601.3222 DIHED = 5343.9332 1-4 NB = 1772.4013 1-4 EEL = 24330.1878 VDWAALS = 52574.7580 EELEC = -484987.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 258449.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318111.3081 EKtot = 78050.6700 EPtot = -396161.9780 BOND = 1342.7223 ANGLE = 3678.5099 DIHED = 5356.3282 1-4 NB = 1796.2047 1-4 EEL = 24302.8713 VDWAALS = 52230.9950 EELEC = -484869.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 258450.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318109.3799 EKtot = 78046.3821 EPtot = -396155.7620 BOND = 1367.7146 ANGLE = 3676.3606 DIHED = 5380.0303 1-4 NB = 1784.5731 1-4 EEL = 24275.5003 VDWAALS = 52299.4925 EELEC = -484939.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 258451.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318108.4468 EKtot = 78011.6590 EPtot = -396120.1057 BOND = 1366.6476 ANGLE = 3704.4340 DIHED = 5353.4765 1-4 NB = 1743.8401 1-4 EEL = 24385.7355 VDWAALS = 52244.1704 EELEC = -484918.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 258452.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318110.4654 EKtot = 77929.2314 EPtot = -396039.6968 BOND = 1341.4239 ANGLE = 3733.5450 DIHED = 5401.3383 1-4 NB = 1753.7802 1-4 EEL = 24330.1903 VDWAALS = 52353.0556 EELEC = -484953.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 258453.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318108.9109 EKtot = 78258.6257 EPtot = -396367.5366 BOND = 1348.6793 ANGLE = 3649.2753 DIHED = 5348.8473 1-4 NB = 1786.7382 1-4 EEL = 24383.7736 VDWAALS = 52415.6718 EELEC = -485300.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 258454.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318109.2924 EKtot = 78339.5645 EPtot = -396448.8569 BOND = 1402.9875 ANGLE = 3682.6302 DIHED = 5386.2740 1-4 NB = 1769.4224 1-4 EEL = 24352.9472 VDWAALS = 51963.9964 EELEC = -485007.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 258455.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.2048 EKtot = 78178.7742 EPtot = -396287.9790 BOND = 1374.3757 ANGLE = 3724.3711 DIHED = 5300.4991 1-4 NB = 1772.5004 1-4 EEL = 24279.6841 VDWAALS = 52993.0165 EELEC = -485732.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 258456.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318109.9577 EKtot = 78183.6165 EPtot = -396293.5743 BOND = 1361.5134 ANGLE = 3675.9779 DIHED = 5371.0741 1-4 NB = 1810.6380 1-4 EEL = 24351.1129 VDWAALS = 52791.5355 EELEC = -485655.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 258457.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318110.2481 EKtot = 78176.0193 EPtot = -396286.2674 BOND = 1407.8128 ANGLE = 3720.9799 DIHED = 5414.6687 1-4 NB = 1762.2710 1-4 EEL = 24258.2561 VDWAALS = 52489.4136 EELEC = -485339.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 258458.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318109.2070 EKtot = 78042.1389 EPtot = -396151.3459 BOND = 1373.5264 ANGLE = 3668.4560 DIHED = 5367.4903 1-4 NB = 1769.5481 1-4 EEL = 24342.9404 VDWAALS = 52514.8945 EELEC = -485188.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 258459.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318109.1234 EKtot = 78043.5850 EPtot = -396152.7085 BOND = 1379.8652 ANGLE = 3685.1498 DIHED = 5377.0368 1-4 NB = 1780.0467 1-4 EEL = 24388.0676 VDWAALS = 52184.3533 EELEC = -484947.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 258460.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318108.7739 EKtot = 78175.7849 EPtot = -396284.5589 BOND = 1393.1530 ANGLE = 3743.1066 DIHED = 5367.6317 1-4 NB = 1763.1060 1-4 EEL = 24306.3439 VDWAALS = 52102.8488 EELEC = -484960.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 258461.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318109.4092 EKtot = 78348.1715 EPtot = -396457.5806 BOND = 1413.1288 ANGLE = 3693.1445 DIHED = 5418.5293 1-4 NB = 1779.3411 1-4 EEL = 24326.5355 VDWAALS = 52965.5257 EELEC = -486053.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 258462.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318109.6931 EKtot = 77984.9510 EPtot = -396094.6440 BOND = 1406.8405 ANGLE = 3717.5137 DIHED = 5401.2877 1-4 NB = 1774.0062 1-4 EEL = 24363.6049 VDWAALS = 52671.2852 EELEC = -485429.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 258463.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318108.8580 EKtot = 78255.4780 EPtot = -396364.3360 BOND = 1350.7343 ANGLE = 3726.7257 DIHED = 5383.0852 1-4 NB = 1789.4272 1-4 EEL = 24448.9130 VDWAALS = 52682.1359 EELEC = -485745.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 258464.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318109.6226 EKtot = 78073.9316 EPtot = -396183.5542 BOND = 1407.5073 ANGLE = 3708.5861 DIHED = 5399.7705 1-4 NB = 1768.1982 1-4 EEL = 24321.6931 VDWAALS = 52767.2951 EELEC = -485556.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 258465.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318110.3799 EKtot = 78233.3433 EPtot = -396343.7233 BOND = 1389.0300 ANGLE = 3718.1790 DIHED = 5376.2054 1-4 NB = 1791.8839 1-4 EEL = 24354.2290 VDWAALS = 52905.6280 EELEC = -485878.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 258466.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318109.0599 EKtot = 77981.5883 EPtot = -396090.6482 BOND = 1367.4354 ANGLE = 3773.0149 DIHED = 5360.9195 1-4 NB = 1780.4264 1-4 EEL = 24338.1817 VDWAALS = 52544.3893 EELEC = -485255.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 258467.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318110.1289 EKtot = 78301.9582 EPtot = -396412.0870 BOND = 1374.4318 ANGLE = 3699.5874 DIHED = 5367.5943 1-4 NB = 1782.7955 1-4 EEL = 24383.6903 VDWAALS = 52855.9093 EELEC = -485876.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 258468.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318109.1739 EKtot = 78358.4640 EPtot = -396467.6379 BOND = 1356.8736 ANGLE = 3689.0744 DIHED = 5347.3428 1-4 NB = 1761.1261 1-4 EEL = 24431.6888 VDWAALS = 53263.0796 EELEC = -486316.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 258469.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318109.7409 EKtot = 78260.3156 EPtot = -396370.0565 BOND = 1376.7718 ANGLE = 3708.4543 DIHED = 5430.8791 1-4 NB = 1803.5054 1-4 EEL = 24370.9211 VDWAALS = 52304.3532 EELEC = -485364.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 258470.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318110.3100 EKtot = 78264.5141 EPtot = -396374.8242 BOND = 1406.5668 ANGLE = 3694.3435 DIHED = 5355.5354 1-4 NB = 1818.1515 1-4 EEL = 24418.5727 VDWAALS = 52936.4541 EELEC = -486004.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 258471.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318111.2331 EKtot = 78345.6580 EPtot = -396456.8912 BOND = 1332.5817 ANGLE = 3686.3920 DIHED = 5361.5474 1-4 NB = 1799.0312 1-4 EEL = 24402.3196 VDWAALS = 52820.9403 EELEC = -485859.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 258472.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318110.1323 EKtot = 78329.8133 EPtot = -396439.9456 BOND = 1404.2735 ANGLE = 3704.3372 DIHED = 5400.9879 1-4 NB = 1811.4479 1-4 EEL = 24410.5735 VDWAALS = 52367.0265 EELEC = -485538.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 258473.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318110.0911 EKtot = 77778.4123 EPtot = -395888.5034 BOND = 1379.9828 ANGLE = 3667.3670 DIHED = 5388.7027 1-4 NB = 1815.3068 1-4 EEL = 24366.8184 VDWAALS = 52252.0108 EELEC = -484758.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 258474.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318110.5587 EKtot = 77989.5832 EPtot = -396100.1419 BOND = 1366.4637 ANGLE = 3708.5304 DIHED = 5400.4999 1-4 NB = 1794.1164 1-4 EEL = 24344.7804 VDWAALS = 52365.1605 EELEC = -485079.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 258475.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318108.9778 EKtot = 77845.4689 EPtot = -395954.4466 BOND = 1352.6040 ANGLE = 3793.5046 DIHED = 5347.8406 1-4 NB = 1799.9930 1-4 EEL = 24411.0069 VDWAALS = 52154.5680 EELEC = -484813.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 258476.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318109.7008 EKtot = 78221.7236 EPtot = -396331.4244 BOND = 1385.6725 ANGLE = 3727.5425 DIHED = 5355.6037 1-4 NB = 1792.6700 1-4 EEL = 24344.5913 VDWAALS = 52229.3984 EELEC = -485166.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 258477.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318110.1360 EKtot = 78387.8149 EPtot = -396497.9509 BOND = 1399.5402 ANGLE = 3659.5329 DIHED = 5368.1047 1-4 NB = 1787.1452 1-4 EEL = 24362.6047 VDWAALS = 52647.4302 EELEC = -485722.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 258478.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318109.5693 EKtot = 78130.9083 EPtot = -396240.4777 BOND = 1398.5622 ANGLE = 3788.1317 DIHED = 5400.7498 1-4 NB = 1766.7334 1-4 EEL = 24382.3272 VDWAALS = 51997.1720 EELEC = -484974.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 258479.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318108.9769 EKtot = 78311.5553 EPtot = -396420.5322 BOND = 1386.9856 ANGLE = 3822.7598 DIHED = 5349.3831 1-4 NB = 1775.7919 1-4 EEL = 24301.9916 VDWAALS = 52960.6357 EELEC = -486018.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 258480.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318108.3714 EKtot = 78145.6950 EPtot = -396254.0664 BOND = 1400.9821 ANGLE = 3736.7103 DIHED = 5388.6247 1-4 NB = 1807.6920 1-4 EEL = 24341.2577 VDWAALS = 52584.0889 EELEC = -485513.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 258481.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318109.6907 EKtot = 78183.4488 EPtot = -396293.1394 BOND = 1459.9163 ANGLE = 3740.4315 DIHED = 5351.5160 1-4 NB = 1783.2977 1-4 EEL = 24345.8324 VDWAALS = 53145.4192 EELEC = -486119.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 258482.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318109.7126 EKtot = 78012.5413 EPtot = -396122.2538 BOND = 1438.4016 ANGLE = 3753.8017 DIHED = 5385.2275 1-4 NB = 1760.7566 1-4 EEL = 24309.4192 VDWAALS = 52905.4633 EELEC = -485675.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 258483.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318110.4122 EKtot = 78360.3542 EPtot = -396470.7665 BOND = 1404.0128 ANGLE = 3746.2028 DIHED = 5378.1690 1-4 NB = 1764.3527 1-4 EEL = 24350.6565 VDWAALS = 52742.2926 EELEC = -485856.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 258484.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318110.3770 EKtot = 78133.5052 EPtot = -396243.8822 BOND = 1433.8615 ANGLE = 3683.7365 DIHED = 5415.8435 1-4 NB = 1801.9908 1-4 EEL = 24425.5991 VDWAALS = 52634.3145 EELEC = -485639.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 258485.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318111.2945 EKtot = 78443.8643 EPtot = -396555.1589 BOND = 1380.3346 ANGLE = 3782.0364 DIHED = 5366.1738 1-4 NB = 1762.8739 1-4 EEL = 24362.4674 VDWAALS = 52124.3662 EELEC = -485333.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 258486.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318110.5709 EKtot = 78263.8219 EPtot = -396374.3929 BOND = 1408.2862 ANGLE = 3742.0612 DIHED = 5408.8905 1-4 NB = 1784.5040 1-4 EEL = 24323.3371 VDWAALS = 52560.0365 EELEC = -485601.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 258487.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318109.0340 EKtot = 77994.1984 EPtot = -396103.2324 BOND = 1426.9716 ANGLE = 3758.9266 DIHED = 5359.9795 1-4 NB = 1766.2914 1-4 EEL = 24303.9825 VDWAALS = 52502.8178 EELEC = -485222.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 258488.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318111.4005 EKtot = 78214.7072 EPtot = -396326.1077 BOND = 1340.5885 ANGLE = 3714.1068 DIHED = 5412.5496 1-4 NB = 1802.4528 1-4 EEL = 24367.4109 VDWAALS = 52490.0833 EELEC = -485453.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 258489.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318109.1784 EKtot = 78043.1266 EPtot = -396152.3050 BOND = 1363.5847 ANGLE = 3798.1906 DIHED = 5353.2325 1-4 NB = 1789.1765 1-4 EEL = 24334.4454 VDWAALS = 52646.7390 EELEC = -485437.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 258490.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.5850 EKtot = 78019.9784 EPtot = -396129.5634 BOND = 1397.0260 ANGLE = 3738.3172 DIHED = 5383.0719 1-4 NB = 1748.5270 1-4 EEL = 24331.2101 VDWAALS = 52659.8004 EELEC = -485387.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 258491.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318108.3373 EKtot = 78149.2713 EPtot = -396257.6085 BOND = 1424.4426 ANGLE = 3671.2148 DIHED = 5351.6943 1-4 NB = 1771.6976 1-4 EEL = 24381.3501 VDWAALS = 52726.3439 EELEC = -485584.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 258492.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318110.1505 EKtot = 78334.8541 EPtot = -396445.0046 BOND = 1360.0624 ANGLE = 3664.3136 DIHED = 5423.8673 1-4 NB = 1801.2897 1-4 EEL = 24372.9912 VDWAALS = 52801.6010 EELEC = -485869.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 258493.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318110.6450 EKtot = 77934.1988 EPtot = -396044.8438 BOND = 1383.3173 ANGLE = 3593.0086 DIHED = 5402.2989 1-4 NB = 1813.6470 1-4 EEL = 24323.7432 VDWAALS = 52182.4180 EELEC = -484743.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 258494.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318108.8642 EKtot = 78223.7414 EPtot = -396332.6057 BOND = 1403.3353 ANGLE = 3697.2229 DIHED = 5437.5679 1-4 NB = 1765.4100 1-4 EEL = 24416.7075 VDWAALS = 51706.4115 EELEC = -484759.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 258495.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318110.1841 EKtot = 77829.0629 EPtot = -395939.2470 BOND = 1412.3461 ANGLE = 3650.1965 DIHED = 5433.9878 1-4 NB = 1765.0720 1-4 EEL = 24344.5035 VDWAALS = 52304.1157 EELEC = -484849.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 258496.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318110.0590 EKtot = 78321.8109 EPtot = -396431.8700 BOND = 1373.2195 ANGLE = 3719.0267 DIHED = 5372.8245 1-4 NB = 1789.1039 1-4 EEL = 24413.7307 VDWAALS = 52588.1172 EELEC = -485687.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 258497.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.1749 EKtot = 78179.4920 EPtot = -396288.6669 BOND = 1423.0666 ANGLE = 3692.7291 DIHED = 5360.6345 1-4 NB = 1796.9222 1-4 EEL = 24395.5505 VDWAALS = 52816.5105 EELEC = -485774.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 258498.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318109.4357 EKtot = 78078.6873 EPtot = -396188.1230 BOND = 1345.6161 ANGLE = 3697.9583 DIHED = 5386.8468 1-4 NB = 1795.2112 1-4 EEL = 24369.4815 VDWAALS = 52211.6113 EELEC = -484994.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 258499.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318107.7381 EKtot = 77892.2101 EPtot = -395999.9482 BOND = 1423.1772 ANGLE = 3745.0546 DIHED = 5356.5439 1-4 NB = 1783.7043 1-4 EEL = 24321.1313 VDWAALS = 51977.0691 EELEC = -484606.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 258500.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318109.8532 EKtot = 78320.2069 EPtot = -396430.0602 BOND = 1375.1267 ANGLE = 3603.2438 DIHED = 5391.5324 1-4 NB = 1777.7708 1-4 EEL = 24344.6770 VDWAALS = 52722.4247 EELEC = -485644.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 258501.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318111.2980 EKtot = 78244.8307 EPtot = -396356.1287 BOND = 1437.8640 ANGLE = 3581.7875 DIHED = 5333.7423 1-4 NB = 1785.5404 1-4 EEL = 24365.3754 VDWAALS = 51896.5416 EELEC = -484756.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 258502.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318110.5272 EKtot = 78311.3446 EPtot = -396421.8718 BOND = 1372.1613 ANGLE = 3722.9606 DIHED = 5348.2479 1-4 NB = 1783.8284 1-4 EEL = 24358.0215 VDWAALS = 52034.4304 EELEC = -485041.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 258503.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318110.1930 EKtot = 77965.1866 EPtot = -396075.3796 BOND = 1394.1469 ANGLE = 3641.1238 DIHED = 5379.3840 1-4 NB = 1801.7057 1-4 EEL = 24344.0719 VDWAALS = 52234.6573 EELEC = -484870.4692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 258504.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318110.3648 EKtot = 77972.4417 EPtot = -396082.8065 BOND = 1369.4486 ANGLE = 3743.1926 DIHED = 5433.6335 1-4 NB = 1796.1259 1-4 EEL = 24392.5566 VDWAALS = 52451.5534 EELEC = -485269.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 258505.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318108.5249 EKtot = 78210.4621 EPtot = -396318.9870 BOND = 1410.7069 ANGLE = 3698.2364 DIHED = 5350.4802 1-4 NB = 1796.5130 1-4 EEL = 24395.3677 VDWAALS = 52542.3468 EELEC = -485512.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 258506.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318109.0598 EKtot = 78127.3332 EPtot = -396236.3930 BOND = 1355.1160 ANGLE = 3705.2302 DIHED = 5406.5778 1-4 NB = 1767.9244 1-4 EEL = 24369.6291 VDWAALS = 52765.2077 EELEC = -485606.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 258507.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318109.5830 EKtot = 78048.2165 EPtot = -396157.7995 BOND = 1351.6962 ANGLE = 3718.1360 DIHED = 5399.0939 1-4 NB = 1795.2244 1-4 EEL = 24379.0955 VDWAALS = 53112.4442 EELEC = -485913.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 258508.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318110.1107 EKtot = 78364.5678 EPtot = -396474.6785 BOND = 1359.9797 ANGLE = 3692.4098 DIHED = 5376.8811 1-4 NB = 1790.8474 1-4 EEL = 24374.1554 VDWAALS = 52377.7622 EELEC = -485446.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 258509.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.9469 EKtot = 78276.3548 EPtot = -396388.3016 BOND = 1362.6374 ANGLE = 3644.7684 DIHED = 5360.3570 1-4 NB = 1775.3208 1-4 EEL = 24385.4733 VDWAALS = 52586.5711 EELEC = -485503.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 258510.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318111.2829 EKtot = 78165.2049 EPtot = -396276.4878 BOND = 1384.7741 ANGLE = 3728.3657 DIHED = 5373.2468 1-4 NB = 1781.9989 1-4 EEL = 24396.7678 VDWAALS = 52606.9229 EELEC = -485548.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 258511.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.0575 EKtot = 78212.7279 EPtot = -396322.7854 BOND = 1357.4913 ANGLE = 3725.1388 DIHED = 5421.7503 1-4 NB = 1808.7785 1-4 EEL = 24452.7111 VDWAALS = 52316.3958 EELEC = -485405.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 258512.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318110.2230 EKtot = 78114.8451 EPtot = -396225.0682 BOND = 1385.1012 ANGLE = 3683.4926 DIHED = 5379.2545 1-4 NB = 1763.4827 1-4 EEL = 24361.0634 VDWAALS = 52946.1660 EELEC = -485743.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 258513.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318110.8734 EKtot = 77830.4859 EPtot = -395941.3593 BOND = 1371.3096 ANGLE = 3643.3532 DIHED = 5344.4627 1-4 NB = 1767.2911 1-4 EEL = 24358.7858 VDWAALS = 52538.2577 EELEC = -484964.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 258514.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318110.8352 EKtot = 78156.6761 EPtot = -396267.5113 BOND = 1334.3276 ANGLE = 3703.5126 DIHED = 5383.1767 1-4 NB = 1780.2844 1-4 EEL = 24344.1118 VDWAALS = 52479.8937 EELEC = -485292.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 258515.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318111.5313 EKtot = 78538.4354 EPtot = -396649.9666 BOND = 1376.2151 ANGLE = 3761.4110 DIHED = 5397.3761 1-4 NB = 1780.0728 1-4 EEL = 24329.7998 VDWAALS = 52698.0618 EELEC = -485992.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 258516.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318110.4181 EKtot = 77959.1733 EPtot = -396069.5914 BOND = 1416.1423 ANGLE = 3687.5225 DIHED = 5369.8167 1-4 NB = 1754.4619 1-4 EEL = 24364.7341 VDWAALS = 51740.5420 EELEC = -484402.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 258517.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318110.6984 EKtot = 78314.3660 EPtot = -396425.0644 BOND = 1424.1080 ANGLE = 3687.9043 DIHED = 5391.6745 1-4 NB = 1789.6409 1-4 EEL = 24372.3455 VDWAALS = 52376.0888 EELEC = -485466.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9537E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 258518.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.7289 EKtot = 78022.3430 EPtot = -396132.0720 BOND = 1362.4068 ANGLE = 3766.5625 DIHED = 5397.0711 1-4 NB = 1779.4296 1-4 EEL = 24432.4558 VDWAALS = 52232.3896 EELEC = -485102.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 258519.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318109.6218 EKtot = 77953.5333 EPtot = -396063.1551 BOND = 1373.8167 ANGLE = 3646.3075 DIHED = 5393.8871 1-4 NB = 1771.2751 1-4 EEL = 24409.3699 VDWAALS = 52816.3150 EELEC = -485474.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 258520.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318110.8898 EKtot = 78103.1159 EPtot = -396214.0057 BOND = 1326.2730 ANGLE = 3672.7356 DIHED = 5359.6854 1-4 NB = 1759.5435 1-4 EEL = 24369.6182 VDWAALS = 52669.7594 EELEC = -485371.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 258521.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318109.0671 EKtot = 78125.0792 EPtot = -396234.1463 BOND = 1394.0487 ANGLE = 3770.4857 DIHED = 5373.2650 1-4 NB = 1777.1673 1-4 EEL = 24418.3822 VDWAALS = 51714.6062 EELEC = -484682.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 258522.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.5468 EKtot = 78179.6040 EPtot = -396289.1508 BOND = 1454.3442 ANGLE = 3693.7978 DIHED = 5401.1687 1-4 NB = 1785.9876 1-4 EEL = 24352.7743 VDWAALS = 52501.0111 EELEC = -485478.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 258523.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318110.4766 EKtot = 78129.3347 EPtot = -396239.8113 BOND = 1394.4992 ANGLE = 3767.2414 DIHED = 5367.2683 1-4 NB = 1770.0788 1-4 EEL = 24385.2078 VDWAALS = 52500.1224 EELEC = -485424.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 258524.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.4838 EKtot = 78135.3714 EPtot = -396245.8553 BOND = 1335.4921 ANGLE = 3765.5285 DIHED = 5415.3672 1-4 NB = 1811.5229 1-4 EEL = 24420.3790 VDWAALS = 52530.5899 EELEC = -485524.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 258525.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318111.3211 EKtot = 78170.2419 EPtot = -396281.5630 BOND = 1376.6406 ANGLE = 3688.7429 DIHED = 5360.6986 1-4 NB = 1784.6976 1-4 EEL = 24422.2210 VDWAALS = 52356.7062 EELEC = -485271.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 258526.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.3316 EKtot = 78061.4043 EPtot = -396170.7360 BOND = 1403.5919 ANGLE = 3691.8287 DIHED = 5338.7169 1-4 NB = 1782.4537 1-4 EEL = 24449.5513 VDWAALS = 52305.2108 EELEC = -485142.0894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 258527.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318109.2484 EKtot = 78013.6924 EPtot = -396122.9409 BOND = 1380.1230 ANGLE = 3740.2930 DIHED = 5400.1321 1-4 NB = 1758.3218 1-4 EEL = 24389.2962 VDWAALS = 52892.2664 EELEC = -485683.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 258528.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318112.1375 EKtot = 78393.5773 EPtot = -396505.7148 BOND = 1359.1345 ANGLE = 3706.8671 DIHED = 5363.0504 1-4 NB = 1793.0949 1-4 EEL = 24427.7249 VDWAALS = 52518.9306 EELEC = -485674.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 258529.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318108.2367 EKtot = 78184.2841 EPtot = -396292.5208 BOND = 1414.8664 ANGLE = 3716.1491 DIHED = 5361.3970 1-4 NB = 1778.8754 1-4 EEL = 24459.5968 VDWAALS = 52531.4770 EELEC = -485554.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 258530.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318108.1440 EKtot = 77949.1918 EPtot = -396057.3358 BOND = 1423.6969 ANGLE = 3702.0024 DIHED = 5364.5571 1-4 NB = 1752.6627 1-4 EEL = 24372.6588 VDWAALS = 52709.0373 EELEC = -485381.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 258531.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318110.6603 EKtot = 78035.0775 EPtot = -396145.7378 BOND = 1384.2556 ANGLE = 3676.0858 DIHED = 5360.8330 1-4 NB = 1786.7741 1-4 EEL = 24413.4327 VDWAALS = 52265.1215 EELEC = -485032.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 258532.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318108.7972 EKtot = 78117.3330 EPtot = -396226.1302 BOND = 1403.6291 ANGLE = 3754.2765 DIHED = 5374.3479 1-4 NB = 1776.6095 1-4 EEL = 24403.1905 VDWAALS = 52649.8387 EELEC = -485588.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 258533.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318110.5771 EKtot = 78510.9210 EPtot = -396621.4981 BOND = 1395.4825 ANGLE = 3773.2079 DIHED = 5405.0181 1-4 NB = 1778.9422 1-4 EEL = 24409.6011 VDWAALS = 52856.7595 EELEC = -486240.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 258534.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318111.1764 EKtot = 78019.0440 EPtot = -396130.2204 BOND = 1404.4208 ANGLE = 3720.6858 DIHED = 5400.5360 1-4 NB = 1799.0836 1-4 EEL = 24390.9401 VDWAALS = 52379.3668 EELEC = -485225.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 258535.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318109.7722 EKtot = 78284.7572 EPtot = -396394.5294 BOND = 1399.5520 ANGLE = 3739.6072 DIHED = 5413.4863 1-4 NB = 1780.2409 1-4 EEL = 24428.3706 VDWAALS = 53087.5704 EELEC = -486243.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 258536.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318109.5494 EKtot = 78345.4701 EPtot = -396455.0195 BOND = 1416.5050 ANGLE = 3761.3598 DIHED = 5430.0284 1-4 NB = 1772.7332 1-4 EEL = 24346.0386 VDWAALS = 52702.0613 EELEC = -485883.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 258537.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318109.1190 EKtot = 77980.9093 EPtot = -396090.0283 BOND = 1436.8187 ANGLE = 3718.5224 DIHED = 5369.5497 1-4 NB = 1778.9967 1-4 EEL = 24365.8807 VDWAALS = 52556.4434 EELEC = -485316.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 258538.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318110.9205 EKtot = 78584.5277 EPtot = -396695.4482 BOND = 1425.5795 ANGLE = 3726.3552 DIHED = 5434.3174 1-4 NB = 1770.3937 1-4 EEL = 24397.8542 VDWAALS = 52258.1967 EELEC = -485708.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 258539.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318107.9327 EKtot = 77843.0476 EPtot = -395950.9803 BOND = 1378.2048 ANGLE = 3786.6825 DIHED = 5383.0366 1-4 NB = 1800.0978 1-4 EEL = 24390.8682 VDWAALS = 52319.6029 EELEC = -485009.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 258540.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318109.0458 EKtot = 78071.7413 EPtot = -396180.7871 BOND = 1451.2821 ANGLE = 3728.3941 DIHED = 5437.7730 1-4 NB = 1760.7157 1-4 EEL = 24429.9031 VDWAALS = 52358.9972 EELEC = -485347.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 258541.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318108.5900 EKtot = 78088.0296 EPtot = -396196.6196 BOND = 1407.7406 ANGLE = 3725.6053 DIHED = 5372.9295 1-4 NB = 1756.9854 1-4 EEL = 24393.8724 VDWAALS = 52598.4429 EELEC = -485452.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 258542.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318109.4583 EKtot = 78243.1435 EPtot = -396352.6018 BOND = 1384.8485 ANGLE = 3672.1746 DIHED = 5430.4866 1-4 NB = 1779.9527 1-4 EEL = 24424.2040 VDWAALS = 52226.1099 EELEC = -485270.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5653E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 258543.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318111.3298 EKtot = 78240.0641 EPtot = -396351.3939 BOND = 1370.8606 ANGLE = 3740.8990 DIHED = 5413.1017 1-4 NB = 1776.5243 1-4 EEL = 24358.8376 VDWAALS = 52499.8693 EELEC = -485511.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 258544.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.3234 EKtot = 78039.9877 EPtot = -396150.3111 BOND = 1386.1018 ANGLE = 3734.2893 DIHED = 5374.8622 1-4 NB = 1772.4757 1-4 EEL = 24450.3230 VDWAALS = 52490.5490 EELEC = -485358.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 258545.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318109.3388 EKtot = 78290.4659 EPtot = -396399.8047 BOND = 1404.6249 ANGLE = 3753.9805 DIHED = 5393.8529 1-4 NB = 1747.1074 1-4 EEL = 24332.6989 VDWAALS = 52252.7299 EELEC = -485284.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 258546.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.5586 EKtot = 78064.9576 EPtot = -396175.5162 BOND = 1372.5383 ANGLE = 3678.4434 DIHED = 5387.1902 1-4 NB = 1764.2610 1-4 EEL = 24372.7235 VDWAALS = 52580.0908 EELEC = -485330.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 258547.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318108.7483 EKtot = 78113.6006 EPtot = -396222.3489 BOND = 1429.5870 ANGLE = 3689.0530 DIHED = 5419.8519 1-4 NB = 1776.9387 1-4 EEL = 24424.1338 VDWAALS = 52448.4692 EELEC = -485410.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 258548.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318108.9001 EKtot = 78034.5168 EPtot = -396143.4169 BOND = 1399.3431 ANGLE = 3685.5450 DIHED = 5400.2315 1-4 NB = 1783.2524 1-4 EEL = 24377.3559 VDWAALS = 51808.2449 EELEC = -484597.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5193E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 258549.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318107.9204 EKtot = 78123.3097 EPtot = -396231.2301 BOND = 1426.0886 ANGLE = 3742.2603 DIHED = 5437.1073 1-4 NB = 1784.6764 1-4 EEL = 24328.1412 VDWAALS = 52402.0334 EELEC = -485351.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 258550.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318107.8859 EKtot = 77804.9433 EPtot = -395912.8291 BOND = 1452.8534 ANGLE = 3786.0509 DIHED = 5381.5667 1-4 NB = 1786.4235 1-4 EEL = 24344.9877 VDWAALS = 52158.6787 EELEC = -484823.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 258551.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318109.3569 EKtot = 77926.2961 EPtot = -396035.6531 BOND = 1402.2210 ANGLE = 3769.0713 DIHED = 5373.4676 1-4 NB = 1762.9904 1-4 EEL = 24403.9854 VDWAALS = 52322.2273 EELEC = -485069.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 258552.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.3852 EKtot = 78061.5066 EPtot = -396170.8918 BOND = 1412.3286 ANGLE = 3760.3782 DIHED = 5320.5852 1-4 NB = 1776.7159 1-4 EEL = 24419.0776 VDWAALS = 53014.0751 EELEC = -485874.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 258553.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318110.2919 EKtot = 78283.5231 EPtot = -396393.8150 BOND = 1355.3400 ANGLE = 3791.6772 DIHED = 5323.0146 1-4 NB = 1789.7857 1-4 EEL = 24400.5121 VDWAALS = 52559.6767 EELEC = -485613.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 258554.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318109.6191 EKtot = 78256.4345 EPtot = -396366.0537 BOND = 1441.3062 ANGLE = 3733.5017 DIHED = 5402.1024 1-4 NB = 1786.6788 1-4 EEL = 24375.6991 VDWAALS = 52320.3223 EELEC = -485425.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 258555.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318109.9059 EKtot = 78058.2730 EPtot = -396168.1789 BOND = 1408.2389 ANGLE = 3722.8644 DIHED = 5410.5026 1-4 NB = 1780.7333 1-4 EEL = 24447.2423 VDWAALS = 52619.4519 EELEC = -485557.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 258556.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318111.4324 EKtot = 78396.1015 EPtot = -396507.5339 BOND = 1377.7476 ANGLE = 3721.9219 DIHED = 5395.4785 1-4 NB = 1802.6011 1-4 EEL = 24387.5185 VDWAALS = 52739.6331 EELEC = -485932.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 258557.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318109.6250 EKtot = 78188.6153 EPtot = -396298.2403 BOND = 1416.5389 ANGLE = 3739.3247 DIHED = 5397.3354 1-4 NB = 1788.1545 1-4 EEL = 24406.3670 VDWAALS = 52533.6774 EELEC = -485579.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 258558.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318109.4521 EKtot = 78137.5522 EPtot = -396247.0043 BOND = 1454.5542 ANGLE = 3714.4104 DIHED = 5378.1975 1-4 NB = 1791.9317 1-4 EEL = 24409.8454 VDWAALS = 52633.5247 EELEC = -485629.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 258559.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318108.8909 EKtot = 78325.7346 EPtot = -396434.6255 BOND = 1415.7111 ANGLE = 3780.4679 DIHED = 5349.2789 1-4 NB = 1817.3428 1-4 EEL = 24423.9457 VDWAALS = 52504.4467 EELEC = -485725.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 258560.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318111.6598 EKtot = 78185.5081 EPtot = -396297.1679 BOND = 1439.2389 ANGLE = 3674.5419 DIHED = 5352.4269 1-4 NB = 1771.0899 1-4 EEL = 24342.5178 VDWAALS = 52828.5912 EELEC = -485705.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 258561.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318110.0481 EKtot = 78319.9094 EPtot = -396429.9575 BOND = 1417.2611 ANGLE = 3670.5642 DIHED = 5399.1805 1-4 NB = 1771.0870 1-4 EEL = 24480.3237 VDWAALS = 52120.3047 EELEC = -485288.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 258562.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318109.1307 EKtot = 78150.6169 EPtot = -396259.7476 BOND = 1412.1829 ANGLE = 3738.0256 DIHED = 5360.8836 1-4 NB = 1757.9599 1-4 EEL = 24389.1438 VDWAALS = 52355.3772 EELEC = -485273.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 258563.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318109.2730 EKtot = 77981.6058 EPtot = -396090.8788 BOND = 1373.8565 ANGLE = 3738.0654 DIHED = 5388.9118 1-4 NB = 1784.1905 1-4 EEL = 24467.0524 VDWAALS = 52655.4743 EELEC = -485498.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7774E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 258564.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318109.5172 EKtot = 78105.9608 EPtot = -396215.4780 BOND = 1356.6871 ANGLE = 3762.9306 DIHED = 5360.6967 1-4 NB = 1784.4888 1-4 EEL = 24469.1053 VDWAALS = 52263.4479 EELEC = -485212.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 258565.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.3796 EKtot = 78136.4399 EPtot = -396246.8196 BOND = 1402.6225 ANGLE = 3740.1672 DIHED = 5370.6399 1-4 NB = 1770.4200 1-4 EEL = 24398.4676 VDWAALS = 52730.2952 EELEC = -485659.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 258566.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318110.2797 EKtot = 78571.6164 EPtot = -396681.8961 BOND = 1391.1142 ANGLE = 3777.3988 DIHED = 5424.8713 1-4 NB = 1737.3506 1-4 EEL = 24319.9296 VDWAALS = 52375.5671 EELEC = -485708.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 258567.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318109.1683 EKtot = 78099.2047 EPtot = -396208.3730 BOND = 1408.7768 ANGLE = 3699.5929 DIHED = 5393.5560 1-4 NB = 1777.3879 1-4 EEL = 24403.3162 VDWAALS = 52929.6687 EELEC = -485820.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 258568.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318108.9285 EKtot = 78196.6971 EPtot = -396305.6256 BOND = 1428.3173 ANGLE = 3726.3200 DIHED = 5410.2450 1-4 NB = 1769.7320 1-4 EEL = 24409.6457 VDWAALS = 52637.8339 EELEC = -485687.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 258569.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318111.4783 EKtot = 78340.5082 EPtot = -396451.9865 BOND = 1426.8058 ANGLE = 3627.5891 DIHED = 5398.9664 1-4 NB = 1779.3710 1-4 EEL = 24416.3200 VDWAALS = 52171.5491 EELEC = -485272.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 258570.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318108.1597 EKtot = 78126.9748 EPtot = -396235.1345 BOND = 1416.2872 ANGLE = 3794.0402 DIHED = 5392.0856 1-4 NB = 1766.7825 1-4 EEL = 24447.0087 VDWAALS = 52019.9650 EELEC = -485071.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 258571.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318108.6755 EKtot = 78072.9945 EPtot = -396181.6700 BOND = 1440.1756 ANGLE = 3685.7771 DIHED = 5395.5508 1-4 NB = 1754.0420 1-4 EEL = 24405.2444 VDWAALS = 53059.7298 EELEC = -485922.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 258572.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318109.7213 EKtot = 78236.7303 EPtot = -396346.4516 BOND = 1394.4451 ANGLE = 3749.5707 DIHED = 5384.2263 1-4 NB = 1773.8079 1-4 EEL = 24421.2298 VDWAALS = 52094.6518 EELEC = -485164.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 258573.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318107.9269 EKtot = 77916.8935 EPtot = -396024.8204 BOND = 1446.7596 ANGLE = 3741.8396 DIHED = 5352.1587 1-4 NB = 1779.8777 1-4 EEL = 24367.8570 VDWAALS = 52536.7754 EELEC = -485250.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 258574.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318109.0758 EKtot = 78002.2803 EPtot = -396111.3561 BOND = 1400.4535 ANGLE = 3702.9851 DIHED = 5401.3242 1-4 NB = 1799.0478 1-4 EEL = 24356.7502 VDWAALS = 52405.2506 EELEC = -485177.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 258575.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318109.2971 EKtot = 78143.7557 EPtot = -396253.0527 BOND = 1371.3605 ANGLE = 3695.7681 DIHED = 5365.6489 1-4 NB = 1770.5818 1-4 EEL = 24406.5064 VDWAALS = 52385.4822 EELEC = -485248.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 258576.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.0978 EKtot = 78256.5615 EPtot = -396366.6594 BOND = 1374.2236 ANGLE = 3638.5492 DIHED = 5381.0020 1-4 NB = 1823.1693 1-4 EEL = 24502.9846 VDWAALS = 52507.9429 EELEC = -485594.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 258577.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318109.3299 EKtot = 78128.5960 EPtot = -396237.9259 BOND = 1442.9584 ANGLE = 3640.4995 DIHED = 5399.6891 1-4 NB = 1793.0294 1-4 EEL = 24387.1931 VDWAALS = 52262.8071 EELEC = -485164.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 258578.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318110.1103 EKtot = 77875.8287 EPtot = -395985.9390 BOND = 1385.3237 ANGLE = 3701.9141 DIHED = 5424.7175 1-4 NB = 1818.2998 1-4 EEL = 24395.1581 VDWAALS = 52558.4226 EELEC = -485269.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 258579.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318109.4440 EKtot = 77932.3084 EPtot = -396041.7524 BOND = 1349.7740 ANGLE = 3724.6705 DIHED = 5420.0958 1-4 NB = 1756.1785 1-4 EEL = 24365.5587 VDWAALS = 52248.5246 EELEC = -484906.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 258580.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318109.6750 EKtot = 78175.1762 EPtot = -396284.8511 BOND = 1375.4382 ANGLE = 3734.3201 DIHED = 5392.8948 1-4 NB = 1785.5823 1-4 EEL = 24356.6249 VDWAALS = 52309.7392 EELEC = -485239.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 258581.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318110.4714 EKtot = 77926.9543 EPtot = -396037.4258 BOND = 1377.0667 ANGLE = 3754.4843 DIHED = 5404.6286 1-4 NB = 1762.3589 1-4 EEL = 24319.4114 VDWAALS = 52787.5483 EELEC = -485442.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 258582.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318110.8641 EKtot = 78188.9384 EPtot = -396299.8025 BOND = 1415.3208 ANGLE = 3700.5689 DIHED = 5389.6031 1-4 NB = 1796.3537 1-4 EEL = 24397.0332 VDWAALS = 52763.7340 EELEC = -485762.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 258583.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318109.5678 EKtot = 78152.6472 EPtot = -396262.2150 BOND = 1423.9552 ANGLE = 3742.9555 DIHED = 5386.6804 1-4 NB = 1777.4216 1-4 EEL = 24376.9899 VDWAALS = 52800.3252 EELEC = -485770.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 258584.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318110.2135 EKtot = 78327.4032 EPtot = -396437.6166 BOND = 1422.3082 ANGLE = 3713.2595 DIHED = 5390.1379 1-4 NB = 1764.9839 1-4 EEL = 24332.6967 VDWAALS = 52763.1864 EELEC = -485824.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 258585.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318109.8054 EKtot = 78249.2903 EPtot = -396359.0957 BOND = 1387.4668 ANGLE = 3699.5117 DIHED = 5385.7932 1-4 NB = 1782.5395 1-4 EEL = 24368.8927 VDWAALS = 52947.5714 EELEC = -485930.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 258586.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318110.1614 EKtot = 78026.7756 EPtot = -396136.9370 BOND = 1418.7845 ANGLE = 3747.3444 DIHED = 5393.8867 1-4 NB = 1790.2864 1-4 EEL = 24401.2450 VDWAALS = 52353.1283 EELEC = -485241.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 258587.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.5210 EKtot = 78025.3618 EPtot = -396135.8828 BOND = 1477.1901 ANGLE = 3615.4600 DIHED = 5377.3511 1-4 NB = 1740.3890 1-4 EEL = 24437.4167 VDWAALS = 52135.6837 EELEC = -484919.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 258588.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318109.7873 EKtot = 77955.7495 EPtot = -396065.5368 BOND = 1447.9832 ANGLE = 3707.2415 DIHED = 5411.3163 1-4 NB = 1771.2045 1-4 EEL = 24384.0148 VDWAALS = 51782.2267 EELEC = -484569.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 258589.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318109.4748 EKtot = 78132.8180 EPtot = -396242.2928 BOND = 1421.6888 ANGLE = 3667.8681 DIHED = 5402.8132 1-4 NB = 1802.1585 1-4 EEL = 24408.6303 VDWAALS = 52472.9510 EELEC = -485418.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3758E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 258590.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318110.4129 EKtot = 78074.2358 EPtot = -396184.6486 BOND = 1444.9319 ANGLE = 3725.4231 DIHED = 5405.3011 1-4 NB = 1762.2679 1-4 EEL = 24378.6737 VDWAALS = 52693.2030 EELEC = -485594.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 258591.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318110.1845 EKtot = 77858.9590 EPtot = -395969.1435 BOND = 1404.7920 ANGLE = 3838.3774 DIHED = 5411.2734 1-4 NB = 1793.3610 1-4 EEL = 24408.6671 VDWAALS = 52378.1261 EELEC = -485203.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 258592.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318109.2074 EKtot = 78119.1735 EPtot = -396228.3809 BOND = 1457.9037 ANGLE = 3791.9504 DIHED = 5356.3166 1-4 NB = 1785.7823 1-4 EEL = 24367.8063 VDWAALS = 52677.8237 EELEC = -485665.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 258593.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.4195 EKtot = 78170.3451 EPtot = -396280.7645 BOND = 1353.4175 ANGLE = 3835.2374 DIHED = 5403.4332 1-4 NB = 1763.7229 1-4 EEL = 24407.6684 VDWAALS = 52107.3066 EELEC = -485151.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 258594.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318110.6241 EKtot = 78201.7636 EPtot = -396312.3877 BOND = 1432.3447 ANGLE = 3778.9862 DIHED = 5425.6609 1-4 NB = 1793.9114 1-4 EEL = 24350.4484 VDWAALS = 52524.4023 EELEC = -485618.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 258595.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318111.8230 EKtot = 78294.7346 EPtot = -396406.5576 BOND = 1343.6951 ANGLE = 3767.8060 DIHED = 5388.9856 1-4 NB = 1785.1955 1-4 EEL = 24428.0884 VDWAALS = 52826.6852 EELEC = -485947.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2613E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 258596.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318108.9608 EKtot = 78041.6129 EPtot = -396150.5736 BOND = 1383.8704 ANGLE = 3837.3151 DIHED = 5382.1698 1-4 NB = 1787.4232 1-4 EEL = 24366.6931 VDWAALS = 52444.2803 EELEC = -485352.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 258597.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318109.1767 EKtot = 78078.4055 EPtot = -396187.5822 BOND = 1382.9270 ANGLE = 3781.6854 DIHED = 5376.7640 1-4 NB = 1788.3573 1-4 EEL = 24387.9134 VDWAALS = 53105.8833 EELEC = -486011.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 258598.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.4340 EKtot = 78061.8549 EPtot = -396171.2889 BOND = 1395.4401 ANGLE = 3737.3029 DIHED = 5423.3398 1-4 NB = 1798.9723 1-4 EEL = 24407.9929 VDWAALS = 52481.8403 EELEC = -485416.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 258599.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.2785 EKtot = 78116.8564 EPtot = -396227.1349 BOND = 1427.3726 ANGLE = 3735.1755 DIHED = 5421.9236 1-4 NB = 1785.7555 1-4 EEL = 24436.6618 VDWAALS = 52120.3261 EELEC = -485154.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 258600.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318109.7635 EKtot = 77900.9842 EPtot = -396010.7478 BOND = 1428.3980 ANGLE = 3716.1565 DIHED = 5386.2856 1-4 NB = 1806.1773 1-4 EEL = 24401.2738 VDWAALS = 52273.8119 EELEC = -485022.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 258601.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.0635 EKtot = 78182.2443 EPtot = -396292.3077 BOND = 1419.7258 ANGLE = 3739.0243 DIHED = 5429.5521 1-4 NB = 1797.2787 1-4 EEL = 24361.8406 VDWAALS = 52739.1518 EELEC = -485778.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 258602.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318110.4052 EKtot = 78381.0113 EPtot = -396491.4165 BOND = 1432.5735 ANGLE = 3693.1556 DIHED = 5405.5728 1-4 NB = 1788.5344 1-4 EEL = 24377.5404 VDWAALS = 52829.5601 EELEC = -486018.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 258603.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318109.7449 EKtot = 78204.2544 EPtot = -396313.9992 BOND = 1425.3990 ANGLE = 3728.9264 DIHED = 5427.3016 1-4 NB = 1749.8479 1-4 EEL = 24387.6633 VDWAALS = 52799.4823 EELEC = -485832.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 258604.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.1951 EKtot = 78110.8048 EPtot = -396220.0000 BOND = 1445.4396 ANGLE = 3644.8682 DIHED = 5389.4995 1-4 NB = 1806.2573 1-4 EEL = 24402.4780 VDWAALS = 52916.4176 EELEC = -485824.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 258605.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318110.0306 EKtot = 77846.0848 EPtot = -395956.1155 BOND = 1456.9886 ANGLE = 3723.2689 DIHED = 5405.0189 1-4 NB = 1811.8321 1-4 EEL = 24413.4919 VDWAALS = 52350.0958 EELEC = -485116.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 258606.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318109.9758 EKtot = 78280.8731 EPtot = -396390.8490 BOND = 1457.3502 ANGLE = 3677.3138 DIHED = 5424.5825 1-4 NB = 1785.6983 1-4 EEL = 24451.1842 VDWAALS = 53251.7030 EELEC = -486438.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 258607.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318110.8532 EKtot = 78187.2189 EPtot = -396298.0721 BOND = 1417.1238 ANGLE = 3682.9861 DIHED = 5379.6242 1-4 NB = 1770.4102 1-4 EEL = 24395.2784 VDWAALS = 52858.7649 EELEC = -485802.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 258608.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318109.1934 EKtot = 78087.8393 EPtot = -396197.0327 BOND = 1409.1316 ANGLE = 3736.0299 DIHED = 5397.4417 1-4 NB = 1746.1434 1-4 EEL = 24372.4016 VDWAALS = 52317.4359 EELEC = -485175.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 258609.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318108.7150 EKtot = 78102.7124 EPtot = -396211.4274 BOND = 1415.5712 ANGLE = 3792.1521 DIHED = 5379.7364 1-4 NB = 1802.4225 1-4 EEL = 24396.6908 VDWAALS = 52836.4905 EELEC = -485834.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 258610.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318108.8996 EKtot = 78050.6153 EPtot = -396159.5149 BOND = 1435.3694 ANGLE = 3732.7365 DIHED = 5394.4943 1-4 NB = 1751.1578 1-4 EEL = 24347.7865 VDWAALS = 52352.8370 EELEC = -485173.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 258611.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318109.9845 EKtot = 78273.5663 EPtot = -396383.5507 BOND = 1373.2313 ANGLE = 3729.9779 DIHED = 5380.1894 1-4 NB = 1810.8397 1-4 EEL = 24407.6756 VDWAALS = 52772.2364 EELEC = -485857.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 258612.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318110.6381 EKtot = 78283.4201 EPtot = -396394.0582 BOND = 1385.4228 ANGLE = 3729.9969 DIHED = 5425.0973 1-4 NB = 1790.1569 1-4 EEL = 24390.7580 VDWAALS = 52323.6957 EELEC = -485439.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 258613.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318109.7166 EKtot = 78085.2240 EPtot = -396194.9406 BOND = 1450.1896 ANGLE = 3721.4777 DIHED = 5392.6553 1-4 NB = 1769.9714 1-4 EEL = 24361.0618 VDWAALS = 52928.2411 EELEC = -485818.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 258614.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318108.8992 EKtot = 78008.8030 EPtot = -396117.7022 BOND = 1428.6461 ANGLE = 3675.9135 DIHED = 5396.7584 1-4 NB = 1779.8581 1-4 EEL = 24399.8677 VDWAALS = 53202.8570 EELEC = -486001.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 258615.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318109.4476 EKtot = 78100.3719 EPtot = -396209.8195 BOND = 1394.6493 ANGLE = 3735.7067 DIHED = 5403.5232 1-4 NB = 1791.0426 1-4 EEL = 24364.4243 VDWAALS = 52010.2399 EELEC = -484909.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3957E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 258616.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318111.1178 EKtot = 78138.0497 EPtot = -396249.1675 BOND = 1360.4102 ANGLE = 3675.1791 DIHED = 5401.8056 1-4 NB = 1761.1235 1-4 EEL = 24379.7682 VDWAALS = 51912.1748 EELEC = -484739.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 258617.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318109.8213 EKtot = 77976.2958 EPtot = -396086.1171 BOND = 1377.5080 ANGLE = 3759.4904 DIHED = 5387.6286 1-4 NB = 1789.9115 1-4 EEL = 24403.5313 VDWAALS = 52303.3358 EELEC = -485107.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 258618.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318108.9297 EKtot = 77716.0200 EPtot = -395824.9496 BOND = 1410.3831 ANGLE = 3692.9304 DIHED = 5441.4511 1-4 NB = 1787.6215 1-4 EEL = 24413.4327 VDWAALS = 52412.3078 EELEC = -484983.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 258619.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318108.6535 EKtot = 78119.4606 EPtot = -396228.1141 BOND = 1427.4786 ANGLE = 3737.1076 DIHED = 5418.0526 1-4 NB = 1784.2141 1-4 EEL = 24327.6582 VDWAALS = 52615.5456 EELEC = -485538.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 258620.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318110.2495 EKtot = 78498.8922 EPtot = -396609.1417 BOND = 1379.4856 ANGLE = 3774.7936 DIHED = 5413.7482 1-4 NB = 1768.7449 1-4 EEL = 24410.2917 VDWAALS = 52483.5603 EELEC = -485839.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 258621.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318110.6344 EKtot = 77983.2729 EPtot = -396093.9073 BOND = 1409.8276 ANGLE = 3716.9722 DIHED = 5371.1732 1-4 NB = 1761.3686 1-4 EEL = 24375.2812 VDWAALS = 52842.7577 EELEC = -485571.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 258622.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318108.4396 EKtot = 78092.3109 EPtot = -396200.7505 BOND = 1440.9042 ANGLE = 3774.5718 DIHED = 5367.0679 1-4 NB = 1771.7648 1-4 EEL = 24303.2139 VDWAALS = 52036.3008 EELEC = -484894.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 258623.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318109.2907 EKtot = 77891.3352 EPtot = -396000.6260 BOND = 1349.9582 ANGLE = 3770.7279 DIHED = 5385.5728 1-4 NB = 1804.3857 1-4 EEL = 24412.2608 VDWAALS = 52473.5408 EELEC = -485197.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 258624.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318109.6886 EKtot = 78168.4987 EPtot = -396278.1873 BOND = 1385.8826 ANGLE = 3800.4481 DIHED = 5382.7108 1-4 NB = 1779.7663 1-4 EEL = 24320.3658 VDWAALS = 52888.7436 EELEC = -485836.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3180E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 258625.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318109.0428 EKtot = 78292.6131 EPtot = -396401.6559 BOND = 1418.4679 ANGLE = 3636.3593 DIHED = 5397.9754 1-4 NB = 1785.3333 1-4 EEL = 24370.9665 VDWAALS = 52141.0498 EELEC = -485151.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 258626.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318108.7443 EKtot = 78049.2194 EPtot = -396157.9637 BOND = 1408.9937 ANGLE = 3722.8110 DIHED = 5457.9076 1-4 NB = 1773.5900 1-4 EEL = 24384.0325 VDWAALS = 52102.5397 EELEC = -485007.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 258627.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318109.6409 EKtot = 78298.0740 EPtot = -396407.7149 BOND = 1391.8336 ANGLE = 3679.6109 DIHED = 5410.9551 1-4 NB = 1823.3859 1-4 EEL = 24446.5582 VDWAALS = 52175.9761 EELEC = -485336.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 258628.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318109.2543 EKtot = 78085.8411 EPtot = -396195.0954 BOND = 1405.5672 ANGLE = 3771.8263 DIHED = 5388.4589 1-4 NB = 1788.0403 1-4 EEL = 24366.5944 VDWAALS = 52915.5485 EELEC = -485831.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 258629.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318107.8999 EKtot = 78079.1455 EPtot = -396187.0455 BOND = 1438.0820 ANGLE = 3765.6709 DIHED = 5404.5582 1-4 NB = 1765.3205 1-4 EEL = 24332.8466 VDWAALS = 52614.5082 EELEC = -485508.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 258630.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318109.4603 EKtot = 78082.8032 EPtot = -396192.2635 BOND = 1373.2068 ANGLE = 3718.3561 DIHED = 5395.1517 1-4 NB = 1777.3761 1-4 EEL = 24404.0195 VDWAALS = 51878.1867 EELEC = -484738.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 258631.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318110.7594 EKtot = 78013.6070 EPtot = -396124.3663 BOND = 1395.1189 ANGLE = 3727.8448 DIHED = 5366.7684 1-4 NB = 1819.9594 1-4 EEL = 24415.8401 VDWAALS = 52595.5632 EELEC = -485445.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 258632.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318109.4783 EKtot = 78314.5450 EPtot = -396424.0233 BOND = 1370.5142 ANGLE = 3739.4947 DIHED = 5383.2445 1-4 NB = 1780.5687 1-4 EEL = 24354.1386 VDWAALS = 52774.3244 EELEC = -485826.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 258633.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318108.9585 EKtot = 78197.6935 EPtot = -396306.6520 BOND = 1395.8304 ANGLE = 3710.0894 DIHED = 5402.8298 1-4 NB = 1756.4064 1-4 EEL = 24393.7573 VDWAALS = 52018.3583 EELEC = -484983.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 258634.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318110.7723 EKtot = 78434.3464 EPtot = -396545.1187 BOND = 1401.5494 ANGLE = 3683.3017 DIHED = 5332.0327 1-4 NB = 1794.5921 1-4 EEL = 24404.7082 VDWAALS = 52741.6736 EELEC = -485902.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 258635.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318109.3526 EKtot = 78208.1821 EPtot = -396317.5347 BOND = 1345.6317 ANGLE = 3741.6538 DIHED = 5415.4979 1-4 NB = 1808.2783 1-4 EEL = 24398.5590 VDWAALS = 52871.8184 EELEC = -485898.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 258636.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318109.5755 EKtot = 77770.1734 EPtot = -395879.7488 BOND = 1393.6157 ANGLE = 3668.3020 DIHED = 5401.0186 1-4 NB = 1794.6816 1-4 EEL = 24385.1884 VDWAALS = 52236.4414 EELEC = -484758.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 258637.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.6796 EKtot = 78123.0024 EPtot = -396233.6820 BOND = 1408.5144 ANGLE = 3640.5483 DIHED = 5416.0984 1-4 NB = 1807.5690 1-4 EEL = 24411.4487 VDWAALS = 52247.8413 EELEC = -485165.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 258638.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318108.2890 EKtot = 78145.0660 EPtot = -396253.3550 BOND = 1383.7906 ANGLE = 3661.5999 DIHED = 5375.4098 1-4 NB = 1832.8209 1-4 EEL = 24452.4853 VDWAALS = 52660.7949 EELEC = -485620.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 258639.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318106.9543 EKtot = 78078.9345 EPtot = -396185.8888 BOND = 1389.6675 ANGLE = 3767.2789 DIHED = 5390.3267 1-4 NB = 1812.0681 1-4 EEL = 24406.1330 VDWAALS = 52288.2683 EELEC = -485239.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 258640.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318109.0128 EKtot = 78004.8661 EPtot = -396113.8789 BOND = 1348.9718 ANGLE = 3723.3846 DIHED = 5409.9295 1-4 NB = 1793.3348 1-4 EEL = 24421.4326 VDWAALS = 52336.0703 EELEC = -485147.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 258641.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318109.3052 EKtot = 77952.7179 EPtot = -396062.0231 BOND = 1383.3977 ANGLE = 3706.7533 DIHED = 5399.4777 1-4 NB = 1775.0852 1-4 EEL = 24385.8109 VDWAALS = 52233.9473 EELEC = -484946.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 258642.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318109.0356 EKtot = 77949.9304 EPtot = -396058.9660 BOND = 1390.3107 ANGLE = 3680.8921 DIHED = 5413.5890 1-4 NB = 1823.5035 1-4 EEL = 24425.8458 VDWAALS = 52334.3843 EELEC = -485127.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 258643.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318109.1578 EKtot = 78023.7841 EPtot = -396132.9420 BOND = 1389.8893 ANGLE = 3714.7717 DIHED = 5368.1382 1-4 NB = 1784.5623 1-4 EEL = 24378.9150 VDWAALS = 52104.2738 EELEC = -484873.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 258644.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318112.0590 EKtot = 78274.4853 EPtot = -396386.5443 BOND = 1357.3556 ANGLE = 3777.7507 DIHED = 5352.2615 1-4 NB = 1765.4365 1-4 EEL = 24454.3912 VDWAALS = 52473.3607 EELEC = -485567.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 258645.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.0130 EKtot = 77971.2579 EPtot = -396080.2710 BOND = 1451.2036 ANGLE = 3748.9759 DIHED = 5376.0652 1-4 NB = 1773.2217 1-4 EEL = 24354.3687 VDWAALS = 52315.7600 EELEC = -485099.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 258646.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.9148 EKtot = 78019.1413 EPtot = -396129.0561 BOND = 1417.3861 ANGLE = 3785.2342 DIHED = 5349.3145 1-4 NB = 1747.2112 1-4 EEL = 24269.3477 VDWAALS = 52681.2902 EELEC = -485378.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 258647.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318109.6595 EKtot = 77831.0080 EPtot = -395940.6675 BOND = 1379.9595 ANGLE = 3692.4792 DIHED = 5386.0831 1-4 NB = 1782.2089 1-4 EEL = 24357.9944 VDWAALS = 52348.2333 EELEC = -484887.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 258648.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318108.6307 EKtot = 78133.7479 EPtot = -396242.3787 BOND = 1381.4193 ANGLE = 3704.8161 DIHED = 5405.8087 1-4 NB = 1743.8090 1-4 EEL = 24296.2257 VDWAALS = 52298.7761 EELEC = -485073.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 258649.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318111.1616 EKtot = 78110.6511 EPtot = -396221.8127 BOND = 1361.3303 ANGLE = 3759.9491 DIHED = 5371.2730 1-4 NB = 1832.1697 1-4 EEL = 24422.1628 VDWAALS = 52370.3204 EELEC = -485339.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 258650.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318107.8392 EKtot = 77928.5284 EPtot = -396036.3676 BOND = 1415.0880 ANGLE = 3782.5761 DIHED = 5376.9979 1-4 NB = 1774.2572 1-4 EEL = 24320.3843 VDWAALS = 51954.4784 EELEC = -484660.1495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 258651.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318108.9406 EKtot = 78393.9893 EPtot = -396502.9300 BOND = 1437.8418 ANGLE = 3670.0431 DIHED = 5426.1043 1-4 NB = 1782.8990 1-4 EEL = 24330.6583 VDWAALS = 52283.3973 EELEC = -485433.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 258652.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318109.4355 EKtot = 78211.5403 EPtot = -396320.9758 BOND = 1408.8534 ANGLE = 3706.4710 DIHED = 5343.8834 1-4 NB = 1766.2223 1-4 EEL = 24340.5723 VDWAALS = 52818.0390 EELEC = -485705.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 258653.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.1851 EKtot = 78121.6990 EPtot = -396231.8841 BOND = 1334.3361 ANGLE = 3673.1794 DIHED = 5393.1209 1-4 NB = 1811.5733 1-4 EEL = 24541.9617 VDWAALS = 52842.8289 EELEC = -485828.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 258654.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318109.9330 EKtot = 77983.4480 EPtot = -396093.3811 BOND = 1404.0606 ANGLE = 3705.1689 DIHED = 5349.8014 1-4 NB = 1810.1525 1-4 EEL = 24455.9687 VDWAALS = 52506.1653 EELEC = -485324.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 258655.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318110.8150 EKtot = 77982.6628 EPtot = -396093.4777 BOND = 1391.7670 ANGLE = 3630.9368 DIHED = 5389.1554 1-4 NB = 1779.5327 1-4 EEL = 24422.2164 VDWAALS = 52689.7626 EELEC = -485396.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 258656.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318110.5099 EKtot = 78207.2452 EPtot = -396317.7551 BOND = 1398.6626 ANGLE = 3690.8667 DIHED = 5385.2826 1-4 NB = 1808.1459 1-4 EEL = 24395.4117 VDWAALS = 52979.1202 EELEC = -485975.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 258657.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.0295 EKtot = 77971.1127 EPtot = -396080.1422 BOND = 1406.0603 ANGLE = 3639.8987 DIHED = 5377.7484 1-4 NB = 1790.2282 1-4 EEL = 24361.9550 VDWAALS = 52413.7572 EELEC = -485069.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 258658.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318110.5414 EKtot = 78348.2432 EPtot = -396458.7846 BOND = 1346.7247 ANGLE = 3705.9642 DIHED = 5391.8132 1-4 NB = 1795.7125 1-4 EEL = 24388.9271 VDWAALS = 52046.0066 EELEC = -485133.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 258659.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.8683 EKtot = 78201.5442 EPtot = -396311.4125 BOND = 1413.8271 ANGLE = 3716.7274 DIHED = 5392.2300 1-4 NB = 1770.5629 1-4 EEL = 24334.1981 VDWAALS = 52561.0749 EELEC = -485500.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 258660.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318108.6617 EKtot = 78201.2607 EPtot = -396309.9224 BOND = 1381.0110 ANGLE = 3753.2732 DIHED = 5391.8801 1-4 NB = 1797.3957 1-4 EEL = 24315.1100 VDWAALS = 52178.2801 EELEC = -485126.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 258661.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318109.5253 EKtot = 78134.2405 EPtot = -396243.7659 BOND = 1373.4436 ANGLE = 3724.8613 DIHED = 5407.2651 1-4 NB = 1777.1626 1-4 EEL = 24394.1354 VDWAALS = 52798.9718 EELEC = -485719.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 258662.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318109.4067 EKtot = 77855.6321 EPtot = -395965.0388 BOND = 1371.7541 ANGLE = 3680.2611 DIHED = 5423.8296 1-4 NB = 1793.1336 1-4 EEL = 24395.4560 VDWAALS = 52125.0014 EELEC = -484754.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 258663.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.3766 EKtot = 78171.8622 EPtot = -396281.2387 BOND = 1362.0671 ANGLE = 3694.8232 DIHED = 5377.4732 1-4 NB = 1795.3846 1-4 EEL = 24313.3005 VDWAALS = 52674.6655 EELEC = -485498.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 258664.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318110.0100 EKtot = 78279.2134 EPtot = -396389.2234 BOND = 1373.2452 ANGLE = 3711.2359 DIHED = 5398.8838 1-4 NB = 1780.0622 1-4 EEL = 24341.9562 VDWAALS = 52136.7108 EELEC = -485131.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 258665.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318108.7761 EKtot = 78039.6230 EPtot = -396148.3990 BOND = 1365.9453 ANGLE = 3727.3203 DIHED = 5394.5362 1-4 NB = 1802.2810 1-4 EEL = 24344.8147 VDWAALS = 52602.6476 EELEC = -485385.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 258666.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318110.9453 EKtot = 78453.5099 EPtot = -396564.4552 BOND = 1338.6141 ANGLE = 3699.5994 DIHED = 5368.2303 1-4 NB = 1779.0404 1-4 EEL = 24394.4226 VDWAALS = 52507.8801 EELEC = -485652.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 258667.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318110.6557 EKtot = 78379.5241 EPtot = -396490.1797 BOND = 1329.3131 ANGLE = 3687.4460 DIHED = 5372.7796 1-4 NB = 1814.5232 1-4 EEL = 24468.9834 VDWAALS = 52310.9677 EELEC = -485474.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 258668.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318110.1237 EKtot = 78152.0660 EPtot = -396262.1897 BOND = 1388.3123 ANGLE = 3651.4249 DIHED = 5404.5704 1-4 NB = 1797.9349 1-4 EEL = 24409.8716 VDWAALS = 52511.0542 EELEC = -485425.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 258669.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318108.5597 EKtot = 77953.4620 EPtot = -396062.0217 BOND = 1412.9481 ANGLE = 3714.7387 DIHED = 5332.6865 1-4 NB = 1792.7363 1-4 EEL = 24376.8109 VDWAALS = 52049.3811 EELEC = -484741.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 258670.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318109.8887 EKtot = 78187.8155 EPtot = -396297.7042 BOND = 1391.3174 ANGLE = 3657.6654 DIHED = 5365.6532 1-4 NB = 1798.9539 1-4 EEL = 24336.5270 VDWAALS = 52179.7073 EELEC = -485027.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 258671.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318111.2803 EKtot = 78232.3471 EPtot = -396343.6275 BOND = 1407.0325 ANGLE = 3657.6215 DIHED = 5369.8358 1-4 NB = 1758.5757 1-4 EEL = 24481.1544 VDWAALS = 52470.5240 EELEC = -485488.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 258672.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318110.7378 EKtot = 78205.8744 EPtot = -396316.6121 BOND = 1388.9161 ANGLE = 3724.1534 DIHED = 5335.1652 1-4 NB = 1761.7699 1-4 EEL = 24366.8312 VDWAALS = 52193.6461 EELEC = -485087.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 258673.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318111.0117 EKtot = 78287.9954 EPtot = -396399.0072 BOND = 1357.5433 ANGLE = 3703.7943 DIHED = 5363.3554 1-4 NB = 1802.8193 1-4 EEL = 24444.5601 VDWAALS = 52645.6987 EELEC = -485716.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 258674.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318108.3363 EKtot = 78041.5836 EPtot = -396149.9199 BOND = 1433.2510 ANGLE = 3735.1486 DIHED = 5389.3704 1-4 NB = 1777.1477 1-4 EEL = 24399.8247 VDWAALS = 52488.7731 EELEC = -485373.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 258675.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318110.0259 EKtot = 78077.5838 EPtot = -396187.6097 BOND = 1353.1486 ANGLE = 3748.7407 DIHED = 5382.0902 1-4 NB = 1760.1904 1-4 EEL = 24373.3499 VDWAALS = 52606.6700 EELEC = -485411.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 258676.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318112.7037 EKtot = 78118.9227 EPtot = -396231.6263 BOND = 1362.2302 ANGLE = 3674.2477 DIHED = 5343.1283 1-4 NB = 1805.3590 1-4 EEL = 24394.0366 VDWAALS = 52150.0806 EELEC = -484960.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 258677.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318109.7901 EKtot = 77901.8806 EPtot = -396011.6707 BOND = 1415.0256 ANGLE = 3732.7218 DIHED = 5407.2813 1-4 NB = 1738.8349 1-4 EEL = 24308.1473 VDWAALS = 52875.8985 EELEC = -485489.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 258678.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318109.0930 EKtot = 78095.9534 EPtot = -396205.0465 BOND = 1370.6458 ANGLE = 3690.5066 DIHED = 5377.9247 1-4 NB = 1773.7600 1-4 EEL = 24394.0183 VDWAALS = 52326.5872 EELEC = -485138.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 258679.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.1293 EKtot = 78202.2610 EPtot = -396312.3902 BOND = 1372.5990 ANGLE = 3673.2815 DIHED = 5405.6275 1-4 NB = 1777.2519 1-4 EEL = 24396.0727 VDWAALS = 52375.8084 EELEC = -485313.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 258680.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318110.5155 EKtot = 78125.5076 EPtot = -396236.0231 BOND = 1370.0213 ANGLE = 3748.3058 DIHED = 5348.1810 1-4 NB = 1782.2031 1-4 EEL = 24428.9741 VDWAALS = 53010.9868 EELEC = -485924.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 258681.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318111.4472 EKtot = 78188.7044 EPtot = -396300.1516 BOND = 1337.4811 ANGLE = 3681.2378 DIHED = 5354.0156 1-4 NB = 1802.3009 1-4 EEL = 24368.7384 VDWAALS = 52223.9228 EELEC = -485067.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 258682.000 TEMP(K) = 299.20 PRESS = 0.0 Etot = -318108.7551 EKtot = 77490.7238 EPtot = -395599.4789 BOND = 1387.3781 ANGLE = 3610.5501 DIHED = 5409.8477 1-4 NB = 1805.4962 1-4 EEL = 24467.9390 VDWAALS = 52211.4681 EELEC = -484492.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 258683.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318109.3770 EKtot = 78062.6757 EPtot = -396172.0526 BOND = 1400.4029 ANGLE = 3668.8078 DIHED = 5386.0805 1-4 NB = 1743.4504 1-4 EEL = 24379.0380 VDWAALS = 52904.9672 EELEC = -485654.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 258684.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.9672 EKtot = 78110.9683 EPtot = -396220.9356 BOND = 1377.2602 ANGLE = 3724.6283 DIHED = 5408.3050 1-4 NB = 1766.9873 1-4 EEL = 24404.4807 VDWAALS = 52936.1484 EELEC = -485838.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 258685.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318110.9697 EKtot = 77850.9584 EPtot = -395961.9281 BOND = 1387.7543 ANGLE = 3695.0553 DIHED = 5413.8026 1-4 NB = 1788.1394 1-4 EEL = 24444.5641 VDWAALS = 52420.4740 EELEC = -485111.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 258686.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318109.7721 EKtot = 77889.1996 EPtot = -395998.9717 BOND = 1402.8254 ANGLE = 3675.0383 DIHED = 5360.7842 1-4 NB = 1786.2124 1-4 EEL = 24407.9494 VDWAALS = 52505.5963 EELEC = -485137.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 258687.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.7710 EKtot = 78084.7708 EPtot = -396195.5418 BOND = 1422.6731 ANGLE = 3681.4814 DIHED = 5330.6879 1-4 NB = 1791.0543 1-4 EEL = 24393.3590 VDWAALS = 51839.4090 EELEC = -484654.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 258688.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318109.5559 EKtot = 78150.2226 EPtot = -396259.7785 BOND = 1392.2224 ANGLE = 3707.0706 DIHED = 5370.9503 1-4 NB = 1771.7128 1-4 EEL = 24360.0271 VDWAALS = 52569.1552 EELEC = -485430.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 258689.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318110.6557 EKtot = 78362.7027 EPtot = -396473.3584 BOND = 1355.0066 ANGLE = 3699.5539 DIHED = 5386.2513 1-4 NB = 1797.2032 1-4 EEL = 24386.6414 VDWAALS = 52584.4551 EELEC = -485682.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 258690.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318110.4918 EKtot = 78060.1091 EPtot = -396170.6009 BOND = 1380.2792 ANGLE = 3660.8661 DIHED = 5375.0403 1-4 NB = 1780.8378 1-4 EEL = 24403.0527 VDWAALS = 52515.6773 EELEC = -485286.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 258691.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318110.9177 EKtot = 78018.6161 EPtot = -396129.5337 BOND = 1375.6244 ANGLE = 3777.1605 DIHED = 5400.0648 1-4 NB = 1773.6715 1-4 EEL = 24369.2847 VDWAALS = 52398.9708 EELEC = -485224.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 258692.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318109.8851 EKtot = 77884.1017 EPtot = -395993.9867 BOND = 1384.2389 ANGLE = 3687.6496 DIHED = 5351.4739 1-4 NB = 1801.1920 1-4 EEL = 24481.3121 VDWAALS = 52532.7246 EELEC = -485232.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 258693.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318109.8925 EKtot = 77999.1654 EPtot = -396109.0579 BOND = 1392.2669 ANGLE = 3712.8959 DIHED = 5396.8118 1-4 NB = 1775.4248 1-4 EEL = 24326.7871 VDWAALS = 52499.9021 EELEC = -485213.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 258694.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -318110.6241 EKtot = 78628.0271 EPtot = -396738.6512 BOND = 1361.3620 ANGLE = 3689.8463 DIHED = 5369.9683 1-4 NB = 1764.8142 1-4 EEL = 24476.6906 VDWAALS = 52767.0097 EELEC = -486168.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 258695.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318109.3420 EKtot = 78209.3464 EPtot = -396318.6884 BOND = 1405.2398 ANGLE = 3755.4659 DIHED = 5412.0944 1-4 NB = 1771.0572 1-4 EEL = 24407.8870 VDWAALS = 52075.2285 EELEC = -485145.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 258696.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318109.4876 EKtot = 78254.6670 EPtot = -396364.1546 BOND = 1485.3572 ANGLE = 3704.2598 DIHED = 5384.3414 1-4 NB = 1774.0516 1-4 EEL = 24368.5003 VDWAALS = 52670.3040 EELEC = -485750.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 258697.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318110.3342 EKtot = 78316.6357 EPtot = -396426.9698 BOND = 1428.0181 ANGLE = 3686.4865 DIHED = 5369.2755 1-4 NB = 1776.3372 1-4 EEL = 24350.0528 VDWAALS = 52698.6444 EELEC = -485735.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 258698.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318110.2361 EKtot = 78389.2454 EPtot = -396499.4815 BOND = 1364.5871 ANGLE = 3692.6629 DIHED = 5398.3459 1-4 NB = 1790.9424 1-4 EEL = 24415.6241 VDWAALS = 52376.4387 EELEC = -485538.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 258699.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318108.6505 EKtot = 78143.0048 EPtot = -396251.6553 BOND = 1387.6866 ANGLE = 3717.9017 DIHED = 5343.8275 1-4 NB = 1766.2860 1-4 EEL = 24385.5882 VDWAALS = 52186.0707 EELEC = -485039.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 258700.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318109.3187 EKtot = 77863.1727 EPtot = -395972.4913 BOND = 1414.6638 ANGLE = 3690.6644 DIHED = 5384.5671 1-4 NB = 1788.3272 1-4 EEL = 24422.1481 VDWAALS = 52199.5128 EELEC = -484872.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 258701.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318108.7403 EKtot = 78004.3091 EPtot = -396113.0494 BOND = 1395.4962 ANGLE = 3786.2693 DIHED = 5404.3857 1-4 NB = 1806.1465 1-4 EEL = 24428.7563 VDWAALS = 52905.6848 EELEC = -485839.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 258702.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318108.5577 EKtot = 78212.7656 EPtot = -396321.3233 BOND = 1402.4062 ANGLE = 3745.8098 DIHED = 5417.4933 1-4 NB = 1815.7337 1-4 EEL = 24472.9521 VDWAALS = 52656.1536 EELEC = -485831.8721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 258703.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318109.0376 EKtot = 77854.2454 EPtot = -395963.2830 BOND = 1404.0581 ANGLE = 3751.2948 DIHED = 5408.9236 1-4 NB = 1799.1014 1-4 EEL = 24426.5289 VDWAALS = 52578.9471 EELEC = -485332.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 258704.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318109.3216 EKtot = 77817.2983 EPtot = -395926.6199 BOND = 1363.4036 ANGLE = 3784.5909 DIHED = 5394.8596 1-4 NB = 1796.4255 1-4 EEL = 24461.9792 VDWAALS = 52356.2641 EELEC = -485084.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 258705.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318108.7984 EKtot = 77807.6196 EPtot = -395916.4180 BOND = 1425.6867 ANGLE = 3756.4583 DIHED = 5375.0143 1-4 NB = 1743.9891 1-4 EEL = 24494.8970 VDWAALS = 52420.5141 EELEC = -485132.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 258706.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318108.9376 EKtot = 78405.9051 EPtot = -396514.8427 BOND = 1418.9822 ANGLE = 3732.9913 DIHED = 5378.0483 1-4 NB = 1774.2789 1-4 EEL = 24422.8574 VDWAALS = 52843.3723 EELEC = -486085.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 258707.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318110.6870 EKtot = 77806.3492 EPtot = -395917.0362 BOND = 1425.1128 ANGLE = 3743.6846 DIHED = 5416.5652 1-4 NB = 1780.7916 1-4 EEL = 24420.7156 VDWAALS = 52577.1011 EELEC = -485281.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 258708.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318110.0531 EKtot = 77999.9774 EPtot = -396110.0305 BOND = 1424.4817 ANGLE = 3652.2419 DIHED = 5386.4869 1-4 NB = 1764.0466 1-4 EEL = 24486.6395 VDWAALS = 52207.1985 EELEC = -485031.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 258709.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.7669 EKtot = 78199.9863 EPtot = -396309.7532 BOND = 1390.9936 ANGLE = 3687.8508 DIHED = 5377.2323 1-4 NB = 1817.1369 1-4 EEL = 24456.6417 VDWAALS = 52570.3576 EELEC = -485609.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 258710.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318110.6443 EKtot = 77963.0742 EPtot = -396073.7185 BOND = 1348.1897 ANGLE = 3684.7020 DIHED = 5402.5637 1-4 NB = 1800.4334 1-4 EEL = 24447.4914 VDWAALS = 52467.9287 EELEC = -485225.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 258711.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318108.7224 EKtot = 78145.8500 EPtot = -396254.5724 BOND = 1394.8573 ANGLE = 3696.3864 DIHED = 5367.4946 1-4 NB = 1794.5320 1-4 EEL = 24425.9871 VDWAALS = 52234.9693 EELEC = -485168.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 258712.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318111.1989 EKtot = 78296.1694 EPtot = -396407.3683 BOND = 1371.8576 ANGLE = 3659.3469 DIHED = 5386.6578 1-4 NB = 1795.5270 1-4 EEL = 24398.0450 VDWAALS = 51904.1540 EELEC = -484922.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 258713.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318111.1942 EKtot = 78339.4976 EPtot = -396450.6918 BOND = 1348.4091 ANGLE = 3666.1291 DIHED = 5412.1973 1-4 NB = 1766.7710 1-4 EEL = 24421.8336 VDWAALS = 52229.6069 EELEC = -485295.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 258714.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318108.6491 EKtot = 77971.4660 EPtot = -396080.1150 BOND = 1389.7830 ANGLE = 3701.2984 DIHED = 5414.2536 1-4 NB = 1778.0601 1-4 EEL = 24444.8128 VDWAALS = 52425.3241 EELEC = -485233.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 258715.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318110.2607 EKtot = 78163.5652 EPtot = -396273.8259 BOND = 1349.0147 ANGLE = 3685.5370 DIHED = 5418.3629 1-4 NB = 1804.7213 1-4 EEL = 24395.8089 VDWAALS = 52367.2718 EELEC = -485294.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 258716.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.8078 EKtot = 78182.9192 EPtot = -396293.7270 BOND = 1406.1302 ANGLE = 3729.1076 DIHED = 5330.4047 1-4 NB = 1761.0958 1-4 EEL = 24396.5154 VDWAALS = 52552.9727 EELEC = -485469.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 258717.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.7736 EKtot = 77969.0764 EPtot = -396078.8500 BOND = 1385.3788 ANGLE = 3679.8611 DIHED = 5370.0525 1-4 NB = 1790.5787 1-4 EEL = 24422.5037 VDWAALS = 52209.6177 EELEC = -484936.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 258718.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318109.3787 EKtot = 77862.8053 EPtot = -395972.1840 BOND = 1422.1154 ANGLE = 3705.6461 DIHED = 5396.9325 1-4 NB = 1770.3938 1-4 EEL = 24414.9917 VDWAALS = 52058.0230 EELEC = -484740.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 258719.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318108.9857 EKtot = 78232.2015 EPtot = -396341.1872 BOND = 1455.8594 ANGLE = 3696.1392 DIHED = 5392.6771 1-4 NB = 1773.2763 1-4 EEL = 24515.2040 VDWAALS = 52915.5780 EELEC = -486089.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 258720.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318111.4441 EKtot = 78286.7597 EPtot = -396398.2039 BOND = 1429.7357 ANGLE = 3716.3923 DIHED = 5355.7910 1-4 NB = 1795.8710 1-4 EEL = 24446.8082 VDWAALS = 52761.3054 EELEC = -485904.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 258721.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318109.6889 EKtot = 77820.5967 EPtot = -395930.2856 BOND = 1468.3767 ANGLE = 3658.4406 DIHED = 5364.0516 1-4 NB = 1765.4428 1-4 EEL = 24341.8867 VDWAALS = 52901.8947 EELEC = -485430.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7633E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 258722.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318110.6084 EKtot = 78255.2441 EPtot = -396365.8525 BOND = 1419.9258 ANGLE = 3711.5511 DIHED = 5367.9320 1-4 NB = 1769.1593 1-4 EEL = 24388.7308 VDWAALS = 52623.0672 EELEC = -485646.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 258723.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.4367 EKtot = 78194.8258 EPtot = -396305.2625 BOND = 1377.7113 ANGLE = 3715.6718 DIHED = 5368.8155 1-4 NB = 1748.9198 1-4 EEL = 24399.1907 VDWAALS = 52647.0730 EELEC = -485562.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 258724.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318110.0769 EKtot = 78201.4997 EPtot = -396311.5766 BOND = 1398.5487 ANGLE = 3684.3069 DIHED = 5413.1333 1-4 NB = 1811.2969 1-4 EEL = 24423.3791 VDWAALS = 52552.2792 EELEC = -485594.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 258725.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318109.3460 EKtot = 78027.8756 EPtot = -396137.2216 BOND = 1372.7587 ANGLE = 3783.7292 DIHED = 5339.9559 1-4 NB = 1799.6835 1-4 EEL = 24460.5730 VDWAALS = 52633.8598 EELEC = -485527.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 258726.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318109.0845 EKtot = 78084.6520 EPtot = -396193.7365 BOND = 1383.5257 ANGLE = 3727.5757 DIHED = 5396.1501 1-4 NB = 1783.9524 1-4 EEL = 24452.3424 VDWAALS = 52210.8011 EELEC = -485148.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 258727.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318108.9453 EKtot = 78087.6183 EPtot = -396196.5636 BOND = 1320.6161 ANGLE = 3790.8564 DIHED = 5439.7559 1-4 NB = 1767.4526 1-4 EEL = 24403.3100 VDWAALS = 52726.8199 EELEC = -485645.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 258728.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318108.5249 EKtot = 77944.2471 EPtot = -396052.7721 BOND = 1410.5337 ANGLE = 3704.4116 DIHED = 5364.0263 1-4 NB = 1803.3122 1-4 EEL = 24380.8463 VDWAALS = 52373.5070 EELEC = -485089.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 258729.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318110.1734 EKtot = 78247.9743 EPtot = -396358.1477 BOND = 1427.7891 ANGLE = 3676.6394 DIHED = 5329.8088 1-4 NB = 1747.6445 1-4 EEL = 24393.9919 VDWAALS = 52609.2594 EELEC = -485543.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 258730.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318109.1764 EKtot = 78135.5399 EPtot = -396244.7164 BOND = 1441.7847 ANGLE = 3720.1384 DIHED = 5381.6720 1-4 NB = 1788.0395 1-4 EEL = 24407.8967 VDWAALS = 52533.2394 EELEC = -485517.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 258731.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318109.2369 EKtot = 77986.4426 EPtot = -396095.6795 BOND = 1417.1500 ANGLE = 3692.4476 DIHED = 5371.5083 1-4 NB = 1792.6567 1-4 EEL = 24426.3315 VDWAALS = 52581.0335 EELEC = -485376.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 258732.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318109.8447 EKtot = 78570.0591 EPtot = -396679.9038 BOND = 1348.4875 ANGLE = 3723.2705 DIHED = 5372.6976 1-4 NB = 1791.4226 1-4 EEL = 24458.8637 VDWAALS = 52456.2939 EELEC = -485830.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 258733.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318108.3501 EKtot = 78406.5833 EPtot = -396514.9334 BOND = 1433.0704 ANGLE = 3735.3681 DIHED = 5397.6405 1-4 NB = 1779.9338 1-4 EEL = 24445.2655 VDWAALS = 51932.4605 EELEC = -485238.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 258734.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318109.8984 EKtot = 77968.9323 EPtot = -396078.8307 BOND = 1368.6937 ANGLE = 3740.3208 DIHED = 5437.7680 1-4 NB = 1786.1905 1-4 EEL = 24401.0434 VDWAALS = 52192.5072 EELEC = -485005.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 258735.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318109.8606 EKtot = 78268.6496 EPtot = -396378.5102 BOND = 1361.7929 ANGLE = 3663.7046 DIHED = 5432.6902 1-4 NB = 1747.5206 1-4 EEL = 24424.6542 VDWAALS = 52241.1171 EELEC = -485249.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 258736.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318109.5819 EKtot = 78166.5685 EPtot = -396276.1504 BOND = 1457.5103 ANGLE = 3655.1465 DIHED = 5379.7267 1-4 NB = 1759.4708 1-4 EEL = 24383.1095 VDWAALS = 52969.7597 EELEC = -485880.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 258737.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318109.5500 EKtot = 78306.2500 EPtot = -396415.8000 BOND = 1418.1955 ANGLE = 3727.8383 DIHED = 5390.4684 1-4 NB = 1787.5495 1-4 EEL = 24373.4598 VDWAALS = 52691.3402 EELEC = -485804.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 258738.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318110.1532 EKtot = 78285.1495 EPtot = -396395.3026 BOND = 1373.8190 ANGLE = 3643.3811 DIHED = 5382.9655 1-4 NB = 1848.8863 1-4 EEL = 24516.8623 VDWAALS = 52722.9787 EELEC = -485884.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 258739.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318107.8014 EKtot = 78096.5010 EPtot = -396204.3024 BOND = 1454.8083 ANGLE = 3736.6091 DIHED = 5369.5743 1-4 NB = 1792.3263 1-4 EEL = 24424.4955 VDWAALS = 52076.8584 EELEC = -485058.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 258740.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318109.5120 EKtot = 78236.8139 EPtot = -396346.3259 BOND = 1367.1696 ANGLE = 3726.8851 DIHED = 5360.0345 1-4 NB = 1788.9456 1-4 EEL = 24406.6860 VDWAALS = 52209.5938 EELEC = -485205.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 258741.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318109.0693 EKtot = 78228.7329 EPtot = -396337.8021 BOND = 1354.4228 ANGLE = 3729.0843 DIHED = 5328.2449 1-4 NB = 1792.1379 1-4 EEL = 24474.3061 VDWAALS = 52689.8106 EELEC = -485705.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 258742.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318108.0608 EKtot = 78050.4116 EPtot = -396158.4725 BOND = 1331.1140 ANGLE = 3763.1875 DIHED = 5378.4968 1-4 NB = 1784.9708 1-4 EEL = 24482.6994 VDWAALS = 52014.3735 EELEC = -484913.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 258743.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318109.6344 EKtot = 78241.1281 EPtot = -396350.7625 BOND = 1359.3150 ANGLE = 3703.5453 DIHED = 5315.6547 1-4 NB = 1798.4775 1-4 EEL = 24475.6155 VDWAALS = 52840.0365 EELEC = -485843.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 258744.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318109.4523 EKtot = 78137.3059 EPtot = -396246.7582 BOND = 1394.6516 ANGLE = 3675.0610 DIHED = 5386.6086 1-4 NB = 1771.1656 1-4 EEL = 24440.9457 VDWAALS = 52742.1590 EELEC = -485657.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 258745.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.1615 EKtot = 78275.6395 EPtot = -396384.8010 BOND = 1359.6248 ANGLE = 3655.4932 DIHED = 5382.1611 1-4 NB = 1795.7949 1-4 EEL = 24425.5252 VDWAALS = 52110.9094 EELEC = -485114.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 258746.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318107.0159 EKtot = 78011.0402 EPtot = -396118.0561 BOND = 1346.6450 ANGLE = 3701.6857 DIHED = 5369.3714 1-4 NB = 1803.2624 1-4 EEL = 24471.2049 VDWAALS = 51467.8826 EELEC = -484278.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 258747.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318108.9889 EKtot = 77865.4081 EPtot = -395974.3970 BOND = 1404.8707 ANGLE = 3757.8748 DIHED = 5402.2597 1-4 NB = 1786.3502 1-4 EEL = 24451.8162 VDWAALS = 52485.2672 EELEC = -485262.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 258748.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318108.7905 EKtot = 78239.4060 EPtot = -396348.1964 BOND = 1434.4682 ANGLE = 3643.6505 DIHED = 5387.2587 1-4 NB = 1767.2678 1-4 EEL = 24435.9300 VDWAALS = 52546.0507 EELEC = -485562.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 258749.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318107.9585 EKtot = 78135.9467 EPtot = -396243.9051 BOND = 1395.0333 ANGLE = 3748.4341 DIHED = 5425.6169 1-4 NB = 1810.9679 1-4 EEL = 24409.5599 VDWAALS = 52874.9618 EELEC = -485908.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 258750.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318109.5517 EKtot = 77940.9122 EPtot = -396050.4639 BOND = 1375.3636 ANGLE = 3678.9333 DIHED = 5389.9010 1-4 NB = 1796.1373 1-4 EEL = 24447.1937 VDWAALS = 52376.6980 EELEC = -485114.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 258751.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318110.3394 EKtot = 77895.3510 EPtot = -396005.6904 BOND = 1416.2231 ANGLE = 3706.2381 DIHED = 5424.8770 1-4 NB = 1789.6155 1-4 EEL = 24440.0385 VDWAALS = 51990.4185 EELEC = -484773.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 258752.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318110.6219 EKtot = 78211.4750 EPtot = -396322.0968 BOND = 1397.9859 ANGLE = 3632.5851 DIHED = 5407.9572 1-4 NB = 1808.6579 1-4 EEL = 24409.2102 VDWAALS = 52260.8033 EELEC = -485239.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 258753.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318109.0315 EKtot = 78252.8365 EPtot = -396361.8681 BOND = 1407.0381 ANGLE = 3756.3760 DIHED = 5352.4785 1-4 NB = 1761.2158 1-4 EEL = 24481.4722 VDWAALS = 52718.1935 EELEC = -485838.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 258754.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318110.7559 EKtot = 78485.1893 EPtot = -396595.9452 BOND = 1403.7988 ANGLE = 3720.5585 DIHED = 5373.8025 1-4 NB = 1811.8743 1-4 EEL = 24459.6982 VDWAALS = 52367.8743 EELEC = -485733.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 258755.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.6447 EKtot = 78087.9605 EPtot = -396198.6052 BOND = 1408.3339 ANGLE = 3711.9174 DIHED = 5416.3627 1-4 NB = 1803.3866 1-4 EEL = 24504.6967 VDWAALS = 52823.5376 EELEC = -485866.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 258756.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318110.8945 EKtot = 78282.3794 EPtot = -396393.2739 BOND = 1408.2753 ANGLE = 3659.0357 DIHED = 5360.5447 1-4 NB = 1781.1145 1-4 EEL = 24489.6560 VDWAALS = 52208.2668 EELEC = -485300.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 258757.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318108.6751 EKtot = 78058.6031 EPtot = -396167.2783 BOND = 1415.8147 ANGLE = 3688.3336 DIHED = 5407.9437 1-4 NB = 1782.4723 1-4 EEL = 24419.4232 VDWAALS = 52599.8367 EELEC = -485481.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5333E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 258758.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318108.4042 EKtot = 78166.9718 EPtot = -396275.3759 BOND = 1438.4288 ANGLE = 3722.7073 DIHED = 5378.4597 1-4 NB = 1755.3428 1-4 EEL = 24468.4660 VDWAALS = 53024.3015 EELEC = -486063.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 258759.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318108.5696 EKtot = 78152.3144 EPtot = -396260.8840 BOND = 1390.2979 ANGLE = 3784.3254 DIHED = 5345.9822 1-4 NB = 1798.6016 1-4 EEL = 24380.8375 VDWAALS = 51918.2071 EELEC = -484879.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 258760.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318111.2382 EKtot = 78369.6740 EPtot = -396480.9123 BOND = 1395.4408 ANGLE = 3738.6981 DIHED = 5403.6189 1-4 NB = 1790.2995 1-4 EEL = 24416.3468 VDWAALS = 52868.5374 EELEC = -486093.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 258761.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.1980 EKtot = 78162.0799 EPtot = -396272.2779 BOND = 1393.5375 ANGLE = 3695.3714 DIHED = 5403.7316 1-4 NB = 1766.7884 1-4 EEL = 24429.0537 VDWAALS = 52279.7726 EELEC = -485240.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 258762.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318109.1972 EKtot = 78301.1187 EPtot = -396410.3159 BOND = 1354.4694 ANGLE = 3712.1908 DIHED = 5370.2711 1-4 NB = 1822.7876 1-4 EEL = 24341.2804 VDWAALS = 52403.4540 EELEC = -485414.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 258763.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318109.2900 EKtot = 78094.6829 EPtot = -396203.9730 BOND = 1336.0681 ANGLE = 3724.2528 DIHED = 5356.0355 1-4 NB = 1763.5955 1-4 EEL = 24372.2420 VDWAALS = 52661.6766 EELEC = -485417.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 258764.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.1966 EKtot = 78127.4945 EPtot = -396237.6911 BOND = 1421.8454 ANGLE = 3713.2678 DIHED = 5378.7959 1-4 NB = 1797.4096 1-4 EEL = 24358.7809 VDWAALS = 52347.7335 EELEC = -485255.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 258765.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318109.1676 EKtot = 78175.8734 EPtot = -396285.0410 BOND = 1371.1896 ANGLE = 3646.3394 DIHED = 5353.1404 1-4 NB = 1764.5571 1-4 EEL = 24416.6313 VDWAALS = 52724.6093 EELEC = -485561.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 258766.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318110.0547 EKtot = 78481.5185 EPtot = -396591.5731 BOND = 1391.0581 ANGLE = 3692.5840 DIHED = 5411.1108 1-4 NB = 1800.2756 1-4 EEL = 24407.9363 VDWAALS = 52406.3385 EELEC = -485700.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 258767.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318108.5523 EKtot = 77975.0205 EPtot = -396083.5728 BOND = 1397.4993 ANGLE = 3665.7196 DIHED = 5403.6592 1-4 NB = 1814.2536 1-4 EEL = 24460.9909 VDWAALS = 53038.8930 EELEC = -485864.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 258768.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318108.9341 EKtot = 77830.6347 EPtot = -395939.5688 BOND = 1379.9218 ANGLE = 3667.1200 DIHED = 5439.0492 1-4 NB = 1831.6032 1-4 EEL = 24377.4409 VDWAALS = 52093.1325 EELEC = -484727.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 258769.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318109.5658 EKtot = 77929.7099 EPtot = -396039.2758 BOND = 1395.1489 ANGLE = 3676.4230 DIHED = 5403.3151 1-4 NB = 1763.5899 1-4 EEL = 24465.0978 VDWAALS = 52291.2949 EELEC = -485034.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 258770.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318109.0077 EKtot = 77913.0479 EPtot = -396022.0555 BOND = 1367.3163 ANGLE = 3700.7044 DIHED = 5395.0360 1-4 NB = 1778.1151 1-4 EEL = 24401.6871 VDWAALS = 52553.8223 EELEC = -485218.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 258771.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318110.0851 EKtot = 78163.4427 EPtot = -396273.5278 BOND = 1385.1316 ANGLE = 3676.5502 DIHED = 5388.3581 1-4 NB = 1782.4423 1-4 EEL = 24352.7352 VDWAALS = 52898.1943 EELEC = -485756.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 258772.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318107.4978 EKtot = 77832.9540 EPtot = -395940.4518 BOND = 1360.9003 ANGLE = 3747.2093 DIHED = 5372.0323 1-4 NB = 1795.5058 1-4 EEL = 24502.1958 VDWAALS = 52606.5455 EELEC = -485324.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 258773.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318109.6589 EKtot = 78326.1858 EPtot = -396435.8447 BOND = 1351.7656 ANGLE = 3698.3191 DIHED = 5413.4475 1-4 NB = 1807.3980 1-4 EEL = 24485.6292 VDWAALS = 52279.6342 EELEC = -485472.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 258774.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318108.2229 EKtot = 77940.7657 EPtot = -396048.9886 BOND = 1380.3024 ANGLE = 3722.7932 DIHED = 5430.3350 1-4 NB = 1785.8314 1-4 EEL = 24333.8186 VDWAALS = 51980.2503 EELEC = -484682.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 258775.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318110.2328 EKtot = 78235.2773 EPtot = -396345.5101 BOND = 1403.0506 ANGLE = 3693.9931 DIHED = 5407.8414 1-4 NB = 1796.8855 1-4 EEL = 24425.5093 VDWAALS = 52901.9843 EELEC = -485974.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 258776.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318110.2851 EKtot = 78012.5963 EPtot = -396122.8814 BOND = 1346.2752 ANGLE = 3692.0859 DIHED = 5399.9821 1-4 NB = 1792.1086 1-4 EEL = 24345.2963 VDWAALS = 52548.4502 EELEC = -485247.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 258777.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318110.1241 EKtot = 78081.6562 EPtot = -396191.7803 BOND = 1401.0179 ANGLE = 3674.0308 DIHED = 5414.2435 1-4 NB = 1775.7902 1-4 EEL = 24427.1748 VDWAALS = 52483.1407 EELEC = -485367.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 258778.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318110.2043 EKtot = 78098.5863 EPtot = -396208.7906 BOND = 1368.0408 ANGLE = 3636.5113 DIHED = 5378.6693 1-4 NB = 1797.3624 1-4 EEL = 24488.6673 VDWAALS = 52157.5575 EELEC = -485035.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 258779.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318109.4639 EKtot = 77863.2046 EPtot = -395972.6684 BOND = 1369.8521 ANGLE = 3646.3003 DIHED = 5365.1126 1-4 NB = 1789.9839 1-4 EEL = 24461.8952 VDWAALS = 52336.2345 EELEC = -484942.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 258780.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318108.8052 EKtot = 78040.4737 EPtot = -396149.2789 BOND = 1383.6878 ANGLE = 3653.7258 DIHED = 5437.4390 1-4 NB = 1777.4686 1-4 EEL = 24350.2485 VDWAALS = 52904.1222 EELEC = -485655.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 258781.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318109.1626 EKtot = 77917.0189 EPtot = -396026.1815 BOND = 1401.9985 ANGLE = 3664.3778 DIHED = 5409.3274 1-4 NB = 1781.5086 1-4 EEL = 24414.7053 VDWAALS = 52706.6667 EELEC = -485404.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 258782.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318110.1398 EKtot = 78152.6489 EPtot = -396262.7887 BOND = 1354.8866 ANGLE = 3658.2946 DIHED = 5407.1718 1-4 NB = 1791.0095 1-4 EEL = 24378.1934 VDWAALS = 52101.9586 EELEC = -484954.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 258783.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318108.2763 EKtot = 77878.9835 EPtot = -395987.2599 BOND = 1403.4516 ANGLE = 3711.4491 DIHED = 5392.4909 1-4 NB = 1786.9444 1-4 EEL = 24373.6024 VDWAALS = 52387.0526 EELEC = -485042.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 258784.000 TEMP(K) = 299.69 PRESS = 0.0 Etot = -318107.4149 EKtot = 77619.1047 EPtot = -395726.5196 BOND = 1394.1474 ANGLE = 3649.3733 DIHED = 5379.9232 1-4 NB = 1813.2687 1-4 EEL = 24515.7100 VDWAALS = 52051.9929 EELEC = -484530.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 258785.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318108.1266 EKtot = 78106.8812 EPtot = -396215.0079 BOND = 1439.0207 ANGLE = 3661.2652 DIHED = 5382.1749 1-4 NB = 1764.3870 1-4 EEL = 24376.7546 VDWAALS = 52270.7843 EELEC = -485109.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 258786.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318108.0982 EKtot = 78227.2034 EPtot = -396335.3017 BOND = 1406.7820 ANGLE = 3735.8738 DIHED = 5406.0272 1-4 NB = 1778.1024 1-4 EEL = 24431.3851 VDWAALS = 52800.2146 EELEC = -485893.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 258787.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.0397 EKtot = 78061.5823 EPtot = -396170.6220 BOND = 1378.7629 ANGLE = 3708.8657 DIHED = 5373.0265 1-4 NB = 1802.0951 1-4 EEL = 24529.2513 VDWAALS = 52435.2497 EELEC = -485397.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 258788.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318107.7458 EKtot = 78149.4004 EPtot = -396257.1462 BOND = 1384.1008 ANGLE = 3665.9296 DIHED = 5426.2364 1-4 NB = 1779.1404 1-4 EEL = 24439.2922 VDWAALS = 52988.8912 EELEC = -485940.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 258789.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318108.3572 EKtot = 78091.5404 EPtot = -396199.8976 BOND = 1358.0162 ANGLE = 3759.4239 DIHED = 5417.0389 1-4 NB = 1758.5083 1-4 EEL = 24375.1630 VDWAALS = 52815.7544 EELEC = -485683.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 258790.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.9162 EKtot = 78199.9469 EPtot = -396309.8631 BOND = 1355.8010 ANGLE = 3700.6453 DIHED = 5414.2182 1-4 NB = 1797.7953 1-4 EEL = 24464.9445 VDWAALS = 52638.2086 EELEC = -485681.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 258791.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318110.1044 EKtot = 78360.1646 EPtot = -396470.2690 BOND = 1359.6197 ANGLE = 3607.6263 DIHED = 5383.8115 1-4 NB = 1775.9101 1-4 EEL = 24415.1486 VDWAALS = 52294.7756 EELEC = -485307.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 258792.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318109.0459 EKtot = 77926.3455 EPtot = -396035.3914 BOND = 1405.3131 ANGLE = 3689.9675 DIHED = 5351.6011 1-4 NB = 1804.2461 1-4 EEL = 24407.0291 VDWAALS = 52553.2513 EELEC = -485246.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 258793.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318109.7463 EKtot = 78026.9437 EPtot = -396136.6901 BOND = 1419.1831 ANGLE = 3680.9515 DIHED = 5388.6475 1-4 NB = 1807.9866 1-4 EEL = 24354.8902 VDWAALS = 53080.1895 EELEC = -485868.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 258794.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318109.0729 EKtot = 78274.6057 EPtot = -396383.6787 BOND = 1393.7049 ANGLE = 3694.6065 DIHED = 5385.0473 1-4 NB = 1806.5288 1-4 EEL = 24406.3190 VDWAALS = 52758.3088 EELEC = -485828.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 258795.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318107.8229 EKtot = 77950.5528 EPtot = -396058.3757 BOND = 1395.9046 ANGLE = 3794.2580 DIHED = 5398.0522 1-4 NB = 1769.4890 1-4 EEL = 24331.0046 VDWAALS = 52564.8354 EELEC = -485311.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 258796.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318107.9008 EKtot = 78021.6681 EPtot = -396129.5689 BOND = 1425.2386 ANGLE = 3741.6316 DIHED = 5361.0639 1-4 NB = 1785.6651 1-4 EEL = 24348.7634 VDWAALS = 52551.5185 EELEC = -485343.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 258797.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318107.2171 EKtot = 77967.6661 EPtot = -396074.8832 BOND = 1418.2861 ANGLE = 3806.7901 DIHED = 5391.8622 1-4 NB = 1756.9563 1-4 EEL = 24326.5432 VDWAALS = 52080.3550 EELEC = -484855.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 258798.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318109.3563 EKtot = 78173.2526 EPtot = -396282.6089 BOND = 1395.0706 ANGLE = 3733.9063 DIHED = 5396.8629 1-4 NB = 1781.3087 1-4 EEL = 24365.8179 VDWAALS = 52926.5088 EELEC = -485882.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 258799.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318108.8541 EKtot = 78030.8707 EPtot = -396139.7248 BOND = 1457.0672 ANGLE = 3664.7737 DIHED = 5393.5895 1-4 NB = 1752.0661 1-4 EEL = 24388.5170 VDWAALS = 52785.4637 EELEC = -485581.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 258800.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318109.4898 EKtot = 78235.6716 EPtot = -396345.1614 BOND = 1367.4368 ANGLE = 3707.0712 DIHED = 5333.7584 1-4 NB = 1801.9975 1-4 EEL = 24405.1401 VDWAALS = 52315.9450 EELEC = -485276.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 258800.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318109.9183 EKtot = 78119.2762 EPtot = -396229.1944 BOND = 1391.9504 ANGLE = 3710.0748 DIHED = 5387.0995 1-4 NB = 1785.8147 1-4 EEL = 24391.8138 VDWAALS = 52450.8602 EELEC = -485346.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 258800.000 TEMP(K) = 0.64 PRESS = 0.0 Etot = 0.9750 EKtot = 165.6147 EPtot = 165.9310 BOND = 29.6540 ANGLE = 46.0930 DIHED = 25.2307 1-4 NB = 18.6431 1-4 EEL = 45.8748 VDWAALS = 294.3659 EELEC = 369.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0913 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9215.43 31.12 | Nonbond 19681.38 66.47 | Bond 3.47 0.01 | Angle 28.12 0.09 | Dihedral 111.78 0.38 | Shake 151.36 0.51 | RunMD 417.34 1.41 | Other 1.26 0.00 | ------------------------------ | Total 29610.14 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.66 3.01 | Build List 921.77 3.11 | --------------------------------- | Total 1814.43 6.13 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11380.94 38.44 | Exclude Masked 230.66 0.78 | Other 1234.69 4.17 | --------------------------------- | Total 12846.29 43.38 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 362.55 1.22 | Grid Charges 292.93 0.99 | Scalar Sum 1308.53 4.42 | Gradient Sum 463.24 1.56 | FFT 2537.68 8.57 | --------------------------------- | Total 4964.93 16.77 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.20 0.16 | Image Reassign 8.95 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.22 0.19 | Master Setup CPU time: 1.03 seconds | Master NonSetup CPU time: 31054.91 seconds | Master Total CPU time: 31055.94 seconds 8.63 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31185 seconds | Master Total wall time: 31186 seconds 8.66 hours