------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/08/2009 at 18:07:59 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod352.out | INPCRD: 123_1SVT_chainA_apo_prod351.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod352.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod352.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 =345800.000 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) = 345801.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318027.9381 EKtot = 78065.4662 EPtot = -396093.4043 BOND = 1453.6684 ANGLE = 3821.8390 DIHED = 5375.6690 1-4 NB = 1787.1637 1-4 EEL = 24314.9974 VDWAALS = 52954.2716 EELEC = -485801.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 345802.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318030.1111 EKtot = 78270.5168 EPtot = -396300.6279 BOND = 1357.9316 ANGLE = 3761.6381 DIHED = 5380.7925 1-4 NB = 1796.5688 1-4 EEL = 24323.4096 VDWAALS = 52276.0109 EELEC = -485196.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 345803.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318030.1510 EKtot = 78291.7425 EPtot = -396321.8935 BOND = 1423.1473 ANGLE = 3771.7357 DIHED = 5408.9980 1-4 NB = 1783.4993 1-4 EEL = 24301.0557 VDWAALS = 52140.9245 EELEC = -485151.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 345804.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318030.1720 EKtot = 78081.6231 EPtot = -396111.7951 BOND = 1392.8364 ANGLE = 3799.1252 DIHED = 5353.8990 1-4 NB = 1787.0740 1-4 EEL = 24310.3901 VDWAALS = 52402.9306 EELEC = -485158.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 345805.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318028.9935 EKtot = 78127.3076 EPtot = -396156.3011 BOND = 1390.4079 ANGLE = 3761.4952 DIHED = 5389.6603 1-4 NB = 1801.2147 1-4 EEL = 24363.9215 VDWAALS = 52535.8396 EELEC = -485398.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 345806.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318029.6585 EKtot = 78108.7775 EPtot = -396138.4360 BOND = 1362.4576 ANGLE = 3759.7689 DIHED = 5379.7136 1-4 NB = 1818.6567 1-4 EEL = 24386.3457 VDWAALS = 52222.0088 EELEC = -485067.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 345807.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318028.6751 EKtot = 77973.9754 EPtot = -396002.6505 BOND = 1392.6332 ANGLE = 3732.4413 DIHED = 5384.3411 1-4 NB = 1806.7989 1-4 EEL = 24344.0124 VDWAALS = 52336.4352 EELEC = -484999.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 345808.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318030.0563 EKtot = 78305.2436 EPtot = -396335.2999 BOND = 1423.1424 ANGLE = 3789.1664 DIHED = 5357.4038 1-4 NB = 1787.2870 1-4 EEL = 24329.0615 VDWAALS = 53032.6761 EELEC = -486054.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4079E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 345809.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318030.4045 EKtot = 78193.5592 EPtot = -396223.9637 BOND = 1407.4227 ANGLE = 3727.4940 DIHED = 5383.2598 1-4 NB = 1785.6870 1-4 EEL = 24320.7965 VDWAALS = 52248.2547 EELEC = -485096.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 345810.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318029.7858 EKtot = 78311.0214 EPtot = -396340.8073 BOND = 1415.9329 ANGLE = 3796.7725 DIHED = 5422.4953 1-4 NB = 1776.3345 1-4 EEL = 24303.3230 VDWAALS = 52424.8968 EELEC = -485480.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 345811.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318029.7556 EKtot = 77984.9591 EPtot = -396014.7147 BOND = 1452.1389 ANGLE = 3719.8030 DIHED = 5366.9095 1-4 NB = 1786.8828 1-4 EEL = 24300.6157 VDWAALS = 52010.7197 EELEC = -484651.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 345812.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318028.4169 EKtot = 78026.9329 EPtot = -396055.3498 BOND = 1464.0168 ANGLE = 3713.0693 DIHED = 5404.0979 1-4 NB = 1788.4546 1-4 EEL = 24348.6381 VDWAALS = 52281.0907 EELEC = -485054.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 345813.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318029.3606 EKtot = 77968.5617 EPtot = -395997.9224 BOND = 1400.0086 ANGLE = 3747.1153 DIHED = 5400.0463 1-4 NB = 1796.8152 1-4 EEL = 24276.3233 VDWAALS = 52374.7188 EELEC = -484992.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 345814.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318029.6091 EKtot = 78233.3848 EPtot = -396262.9939 BOND = 1393.1763 ANGLE = 3648.3064 DIHED = 5399.3345 1-4 NB = 1836.6433 1-4 EEL = 24445.9831 VDWAALS = 52734.3616 EELEC = -485720.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 345815.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318030.3333 EKtot = 78005.9973 EPtot = -396036.3306 BOND = 1408.6770 ANGLE = 3715.8765 DIHED = 5422.2334 1-4 NB = 1789.2254 1-4 EEL = 24348.7783 VDWAALS = 52413.3548 EELEC = -485134.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 345816.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318030.3060 EKtot = 78171.1087 EPtot = -396201.4147 BOND = 1435.4670 ANGLE = 3669.2529 DIHED = 5428.3350 1-4 NB = 1779.3510 1-4 EEL = 24362.3461 VDWAALS = 52460.2058 EELEC = -485336.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 345817.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318028.7502 EKtot = 77994.6175 EPtot = -396023.3676 BOND = 1394.4259 ANGLE = 3719.7489 DIHED = 5404.9429 1-4 NB = 1820.5672 1-4 EEL = 24387.1285 VDWAALS = 52288.7935 EELEC = -485038.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 345818.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318029.4254 EKtot = 78232.6035 EPtot = -396262.0289 BOND = 1337.7399 ANGLE = 3738.1429 DIHED = 5399.3650 1-4 NB = 1800.7489 1-4 EEL = 24365.8979 VDWAALS = 52154.7913 EELEC = -485058.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 345819.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318028.8411 EKtot = 78037.2895 EPtot = -396066.1306 BOND = 1398.9442 ANGLE = 3694.7252 DIHED = 5380.2933 1-4 NB = 1776.8206 1-4 EEL = 24370.7684 VDWAALS = 52366.2479 EELEC = -485053.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 345820.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318029.0660 EKtot = 78255.5632 EPtot = -396284.6292 BOND = 1394.1183 ANGLE = 3638.6304 DIHED = 5357.5887 1-4 NB = 1826.7033 1-4 EEL = 24409.4478 VDWAALS = 52174.0046 EELEC = -485085.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 345821.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318030.4434 EKtot = 78414.8052 EPtot = -396445.2485 BOND = 1429.4498 ANGLE = 3671.4658 DIHED = 5398.5342 1-4 NB = 1799.1163 1-4 EEL = 24354.7070 VDWAALS = 52770.3640 EELEC = -485868.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 345822.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318028.4442 EKtot = 77852.0351 EPtot = -395880.4793 BOND = 1365.6372 ANGLE = 3709.4912 DIHED = 5371.9743 1-4 NB = 1798.1830 1-4 EEL = 24374.3807 VDWAALS = 52280.7759 EELEC = -484780.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 345823.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318029.4681 EKtot = 78027.5044 EPtot = -396056.9725 BOND = 1347.7423 ANGLE = 3685.9559 DIHED = 5396.7157 1-4 NB = 1835.7403 1-4 EEL = 24353.3889 VDWAALS = 52994.7621 EELEC = -485671.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 345824.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318028.6023 EKtot = 78160.3034 EPtot = -396188.9057 BOND = 1389.5886 ANGLE = 3738.6461 DIHED = 5354.2600 1-4 NB = 1782.9249 1-4 EEL = 24339.4418 VDWAALS = 52341.3505 EELEC = -485135.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 345825.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318028.9910 EKtot = 78043.8517 EPtot = -396072.8427 BOND = 1424.9253 ANGLE = 3685.6226 DIHED = 5379.3022 1-4 NB = 1826.0142 1-4 EEL = 24359.3924 VDWAALS = 52627.0825 EELEC = -485375.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 345826.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318027.8780 EKtot = 77861.8995 EPtot = -395889.7775 BOND = 1394.1945 ANGLE = 3784.1729 DIHED = 5388.1716 1-4 NB = 1808.6092 1-4 EEL = 24385.1892 VDWAALS = 52312.9078 EELEC = -484963.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 345827.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318031.2651 EKtot = 78343.9038 EPtot = -396375.1688 BOND = 1421.4919 ANGLE = 3649.4071 DIHED = 5372.9363 1-4 NB = 1780.8741 1-4 EEL = 24306.1505 VDWAALS = 52583.9076 EELEC = -485489.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 345828.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318029.5325 EKtot = 78084.2955 EPtot = -396113.8280 BOND = 1350.4370 ANGLE = 3704.6449 DIHED = 5385.6266 1-4 NB = 1781.7800 1-4 EEL = 24429.5924 VDWAALS = 52783.1325 EELEC = -485549.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 345829.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318029.5070 EKtot = 78372.3079 EPtot = -396401.8148 BOND = 1384.9916 ANGLE = 3820.7047 DIHED = 5361.6333 1-4 NB = 1790.9397 1-4 EEL = 24281.9286 VDWAALS = 52632.8225 EELEC = -485674.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 345830.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318027.8232 EKtot = 78239.8107 EPtot = -396267.6338 BOND = 1425.1489 ANGLE = 3752.5252 DIHED = 5366.9784 1-4 NB = 1761.7547 1-4 EEL = 24306.4624 VDWAALS = 52328.4324 EELEC = -485208.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 345831.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318031.0168 EKtot = 78212.1694 EPtot = -396243.1862 BOND = 1390.7071 ANGLE = 3649.1469 DIHED = 5411.9216 1-4 NB = 1785.1336 1-4 EEL = 24346.1725 VDWAALS = 52297.0468 EELEC = -485123.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 345832.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318030.3646 EKtot = 77907.5086 EPtot = -395937.8732 BOND = 1396.6498 ANGLE = 3681.7824 DIHED = 5387.7182 1-4 NB = 1809.9045 1-4 EEL = 24408.7674 VDWAALS = 52344.3397 EELEC = -484967.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 345833.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318028.4164 EKtot = 78115.2391 EPtot = -396143.6555 BOND = 1396.5163 ANGLE = 3740.7761 DIHED = 5384.0604 1-4 NB = 1764.3551 1-4 EEL = 24249.3730 VDWAALS = 52307.6969 EELEC = -484986.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 345834.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318030.2080 EKtot = 78402.6337 EPtot = -396432.8417 BOND = 1389.5963 ANGLE = 3738.9968 DIHED = 5356.1552 1-4 NB = 1784.0058 1-4 EEL = 24333.8683 VDWAALS = 52547.1729 EELEC = -485582.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 345835.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318028.1706 EKtot = 78106.9039 EPtot = -396135.0745 BOND = 1385.2673 ANGLE = 3641.5002 DIHED = 5400.2808 1-4 NB = 1815.4238 1-4 EEL = 24402.6439 VDWAALS = 52693.2625 EELEC = -485473.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 345836.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318027.0279 EKtot = 77869.6235 EPtot = -395896.6514 BOND = 1417.4493 ANGLE = 3676.0588 DIHED = 5376.1375 1-4 NB = 1788.4798 1-4 EEL = 24345.8192 VDWAALS = 52933.7196 EELEC = -485434.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6473E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 345837.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318027.4002 EKtot = 77800.7960 EPtot = -395828.1962 BOND = 1366.5803 ANGLE = 3773.1792 DIHED = 5405.9702 1-4 NB = 1784.4218 1-4 EEL = 24327.4301 VDWAALS = 52575.9340 EELEC = -485061.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 345838.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318026.6447 EKtot = 78026.1147 EPtot = -396052.7594 BOND = 1404.6220 ANGLE = 3762.4969 DIHED = 5382.8919 1-4 NB = 1790.4037 1-4 EEL = 24342.4560 VDWAALS = 52104.2240 EELEC = -484839.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 345839.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318029.2329 EKtot = 78259.1256 EPtot = -396288.3585 BOND = 1380.8565 ANGLE = 3744.2331 DIHED = 5427.9961 1-4 NB = 1786.8945 1-4 EEL = 24379.1117 VDWAALS = 52256.7674 EELEC = -485264.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 345840.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318028.2096 EKtot = 77971.1774 EPtot = -395999.3870 BOND = 1397.6647 ANGLE = 3723.0897 DIHED = 5401.7384 1-4 NB = 1801.2329 1-4 EEL = 24372.8456 VDWAALS = 52162.6322 EELEC = -484858.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 345841.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318028.8934 EKtot = 78221.8958 EPtot = -396250.7892 BOND = 1377.7051 ANGLE = 3691.7364 DIHED = 5406.0271 1-4 NB = 1761.7735 1-4 EEL = 24379.2089 VDWAALS = 52528.3589 EELEC = -485395.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 345842.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318027.8165 EKtot = 78081.1787 EPtot = -396108.9953 BOND = 1376.5302 ANGLE = 3721.4408 DIHED = 5394.7960 1-4 NB = 1772.5056 1-4 EEL = 24299.8762 VDWAALS = 51924.4745 EELEC = -484598.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 345843.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318028.8395 EKtot = 78314.4967 EPtot = -396343.3362 BOND = 1402.1190 ANGLE = 3704.6181 DIHED = 5403.5433 1-4 NB = 1799.2067 1-4 EEL = 24354.3033 VDWAALS = 52731.5197 EELEC = -485738.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9421E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 345844.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318028.7441 EKtot = 78041.4588 EPtot = -396070.2029 BOND = 1392.9988 ANGLE = 3768.9511 DIHED = 5399.3634 1-4 NB = 1789.8657 1-4 EEL = 24316.7283 VDWAALS = 52236.3569 EELEC = -484974.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 345845.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.8568 EKtot = 78018.4771 EPtot = -396047.3339 BOND = 1390.9072 ANGLE = 3801.7379 DIHED = 5393.5984 1-4 NB = 1790.1368 1-4 EEL = 24336.0371 VDWAALS = 52423.9745 EELEC = -485183.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 345846.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318030.6116 EKtot = 78345.0600 EPtot = -396375.6716 BOND = 1348.2114 ANGLE = 3678.5488 DIHED = 5408.9414 1-4 NB = 1800.9359 1-4 EEL = 24336.6442 VDWAALS = 52533.1197 EELEC = -485482.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 345847.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318028.4938 EKtot = 78168.8593 EPtot = -396197.3532 BOND = 1347.9606 ANGLE = 3720.6834 DIHED = 5417.7257 1-4 NB = 1814.8899 1-4 EEL = 24406.1232 VDWAALS = 52010.0168 EELEC = -484914.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 345848.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318029.1858 EKtot = 78314.7252 EPtot = -396343.9111 BOND = 1373.1444 ANGLE = 3649.0770 DIHED = 5392.3875 1-4 NB = 1826.8405 1-4 EEL = 24334.7921 VDWAALS = 52073.2333 EELEC = -484993.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 345849.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318030.0902 EKtot = 78281.2607 EPtot = -396311.3510 BOND = 1386.5890 ANGLE = 3687.6196 DIHED = 5368.7652 1-4 NB = 1816.0083 1-4 EEL = 24356.9807 VDWAALS = 52260.8685 EELEC = -485188.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 345850.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318030.4465 EKtot = 78204.0222 EPtot = -396234.4687 BOND = 1379.1077 ANGLE = 3724.2133 DIHED = 5394.9069 1-4 NB = 1814.0366 1-4 EEL = 24328.9652 VDWAALS = 52414.3161 EELEC = -485290.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 345851.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318029.7955 EKtot = 78258.3524 EPtot = -396288.1480 BOND = 1386.3979 ANGLE = 3677.7142 DIHED = 5401.9118 1-4 NB = 1792.2084 1-4 EEL = 24397.6178 VDWAALS = 53242.8737 EELEC = -486186.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 345852.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318028.5318 EKtot = 78138.0203 EPtot = -396166.5522 BOND = 1418.6122 ANGLE = 3626.2771 DIHED = 5404.9461 1-4 NB = 1774.2985 1-4 EEL = 24320.6369 VDWAALS = 52139.6919 EELEC = -484851.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 345853.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318030.2844 EKtot = 78483.2189 EPtot = -396513.5033 BOND = 1351.9735 ANGLE = 3675.3156 DIHED = 5399.8608 1-4 NB = 1829.1728 1-4 EEL = 24320.2946 VDWAALS = 52693.1006 EELEC = -485783.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 345854.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318028.4637 EKtot = 77952.5120 EPtot = -395980.9756 BOND = 1400.5065 ANGLE = 3699.0479 DIHED = 5385.8360 1-4 NB = 1792.8069 1-4 EEL = 24347.6820 VDWAALS = 52663.4269 EELEC = -485270.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 345855.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318031.4767 EKtot = 77991.3583 EPtot = -396022.8350 BOND = 1371.1259 ANGLE = 3682.0853 DIHED = 5385.5863 1-4 NB = 1825.0331 1-4 EEL = 24372.5672 VDWAALS = 52196.9166 EELEC = -484856.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 345856.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318029.6509 EKtot = 78065.3637 EPtot = -396095.0146 BOND = 1377.8211 ANGLE = 3790.6273 DIHED = 5427.6862 1-4 NB = 1789.0815 1-4 EEL = 24337.2260 VDWAALS = 52517.0694 EELEC = -485334.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 345857.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318030.8201 EKtot = 78147.1434 EPtot = -396177.9635 BOND = 1399.7664 ANGLE = 3743.9775 DIHED = 5386.3624 1-4 NB = 1798.2072 1-4 EEL = 24358.5332 VDWAALS = 52296.1152 EELEC = -485160.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 345858.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318030.4581 EKtot = 78524.2857 EPtot = -396554.7438 BOND = 1383.1074 ANGLE = 3701.3779 DIHED = 5348.7921 1-4 NB = 1779.7254 1-4 EEL = 24325.8354 VDWAALS = 52172.8526 EELEC = -485266.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 345859.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318030.1493 EKtot = 78098.3792 EPtot = -396128.5285 BOND = 1424.5298 ANGLE = 3723.0146 DIHED = 5356.2908 1-4 NB = 1777.6127 1-4 EEL = 24332.7862 VDWAALS = 52078.3750 EELEC = -484821.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 345860.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318029.7901 EKtot = 78217.1798 EPtot = -396246.9699 BOND = 1434.6237 ANGLE = 3745.3625 DIHED = 5392.0067 1-4 NB = 1790.7748 1-4 EEL = 24352.3761 VDWAALS = 52115.6948 EELEC = -485077.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 345861.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318028.5485 EKtot = 77934.4353 EPtot = -395962.9837 BOND = 1411.7560 ANGLE = 3727.0379 DIHED = 5437.7370 1-4 NB = 1797.8637 1-4 EEL = 24278.0949 VDWAALS = 52448.8741 EELEC = -485064.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 345862.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318029.9350 EKtot = 78218.2712 EPtot = -396248.2061 BOND = 1407.3240 ANGLE = 3787.9172 DIHED = 5418.5879 1-4 NB = 1780.1445 1-4 EEL = 24389.9114 VDWAALS = 52199.0172 EELEC = -485231.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 345863.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318028.3498 EKtot = 77960.1397 EPtot = -395988.4895 BOND = 1441.3343 ANGLE = 3744.7849 DIHED = 5387.8173 1-4 NB = 1771.9960 1-4 EEL = 24318.0498 VDWAALS = 52260.7780 EELEC = -484913.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 345864.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318028.9615 EKtot = 78113.2954 EPtot = -396142.2569 BOND = 1390.7840 ANGLE = 3779.9703 DIHED = 5401.1834 1-4 NB = 1809.5935 1-4 EEL = 24363.5586 VDWAALS = 52517.1794 EELEC = -485404.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 345865.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318029.6760 EKtot = 78184.7961 EPtot = -396214.4721 BOND = 1413.8495 ANGLE = 3702.0097 DIHED = 5387.3007 1-4 NB = 1792.8878 1-4 EEL = 24381.3264 VDWAALS = 52464.0850 EELEC = -485355.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 345866.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318029.7946 EKtot = 78125.9344 EPtot = -396155.7290 BOND = 1386.9726 ANGLE = 3714.0673 DIHED = 5411.9018 1-4 NB = 1766.7474 1-4 EEL = 24358.9826 VDWAALS = 52146.6421 EELEC = -484941.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 345867.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318027.8173 EKtot = 77834.4850 EPtot = -395862.3023 BOND = 1373.1410 ANGLE = 3744.5809 DIHED = 5386.4116 1-4 NB = 1819.2645 1-4 EEL = 24352.6480 VDWAALS = 52686.0240 EELEC = -485224.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 345868.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318028.3616 EKtot = 78156.7847 EPtot = -396185.1463 BOND = 1457.7933 ANGLE = 3714.6164 DIHED = 5358.6619 1-4 NB = 1803.5532 1-4 EEL = 24301.5109 VDWAALS = 52634.8849 EELEC = -485456.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 345869.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.8670 EKtot = 78202.2210 EPtot = -396229.0879 BOND = 1411.2182 ANGLE = 3792.0665 DIHED = 5398.8117 1-4 NB = 1790.8328 1-4 EEL = 24298.7937 VDWAALS = 52524.0960 EELEC = -485444.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 345870.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318028.9192 EKtot = 78099.1642 EPtot = -396128.0833 BOND = 1403.5298 ANGLE = 3700.8826 DIHED = 5357.0325 1-4 NB = 1783.8151 1-4 EEL = 24357.2642 VDWAALS = 52816.8414 EELEC = -485547.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 345871.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318029.9097 EKtot = 77863.9454 EPtot = -395893.8551 BOND = 1372.1081 ANGLE = 3691.4434 DIHED = 5354.9412 1-4 NB = 1797.7087 1-4 EEL = 24292.7655 VDWAALS = 52429.4605 EELEC = -484832.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 345872.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318027.9840 EKtot = 77964.8374 EPtot = -395992.8215 BOND = 1372.5581 ANGLE = 3714.1032 DIHED = 5398.2081 1-4 NB = 1786.5490 1-4 EEL = 24318.0567 VDWAALS = 52449.8964 EELEC = -485032.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 345873.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318029.0476 EKtot = 78267.1693 EPtot = -396296.2168 BOND = 1410.9237 ANGLE = 3674.7098 DIHED = 5394.9544 1-4 NB = 1788.7476 1-4 EEL = 24333.3518 VDWAALS = 52209.9994 EELEC = -485108.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 345874.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318030.2735 EKtot = 78106.3112 EPtot = -396136.5848 BOND = 1348.6528 ANGLE = 3710.1467 DIHED = 5363.3466 1-4 NB = 1805.6198 1-4 EEL = 24275.2867 VDWAALS = 52914.6221 EELEC = -485554.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 345875.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.7522 EKtot = 78020.2654 EPtot = -396049.0176 BOND = 1372.5859 ANGLE = 3693.9595 DIHED = 5400.5335 1-4 NB = 1809.1051 1-4 EEL = 24383.7333 VDWAALS = 52515.7484 EELEC = -485224.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 345876.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318028.9463 EKtot = 78301.9710 EPtot = -396330.9173 BOND = 1430.9190 ANGLE = 3674.1054 DIHED = 5402.8210 1-4 NB = 1764.7654 1-4 EEL = 24349.5038 VDWAALS = 52492.6662 EELEC = -485445.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 345877.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318028.9319 EKtot = 78086.8935 EPtot = -396115.8254 BOND = 1414.7575 ANGLE = 3646.4045 DIHED = 5390.9779 1-4 NB = 1787.7741 1-4 EEL = 24402.5298 VDWAALS = 52316.7725 EELEC = -485075.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 345878.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318029.0387 EKtot = 77843.4616 EPtot = -395872.5003 BOND = 1368.2977 ANGLE = 3716.5396 DIHED = 5437.6636 1-4 NB = 1759.7555 1-4 EEL = 24308.9260 VDWAALS = 52488.1231 EELEC = -484951.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 345879.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318030.2554 EKtot = 78184.8618 EPtot = -396215.1172 BOND = 1363.0234 ANGLE = 3650.7225 DIHED = 5420.2305 1-4 NB = 1804.6029 1-4 EEL = 24315.3739 VDWAALS = 52567.2494 EELEC = -485336.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 345880.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318030.2380 EKtot = 78341.8814 EPtot = -396372.1194 BOND = 1378.6699 ANGLE = 3633.2287 DIHED = 5390.7918 1-4 NB = 1796.4152 1-4 EEL = 24278.0507 VDWAALS = 51802.7682 EELEC = -484652.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 345881.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318029.7665 EKtot = 78193.0581 EPtot = -396222.8246 BOND = 1426.1035 ANGLE = 3647.7539 DIHED = 5320.1991 1-4 NB = 1789.7995 1-4 EEL = 24283.9070 VDWAALS = 52236.5589 EELEC = -484927.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 345882.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318029.4858 EKtot = 78076.0096 EPtot = -396105.4954 BOND = 1375.0214 ANGLE = 3715.1969 DIHED = 5393.3019 1-4 NB = 1807.0511 1-4 EEL = 24300.0950 VDWAALS = 52206.9500 EELEC = -484903.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 345883.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318029.0357 EKtot = 78045.0383 EPtot = -396074.0740 BOND = 1384.6594 ANGLE = 3751.3615 DIHED = 5391.0351 1-4 NB = 1805.5586 1-4 EEL = 24348.3966 VDWAALS = 52808.0738 EELEC = -485563.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 345884.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318029.8539 EKtot = 78145.1165 EPtot = -396174.9704 BOND = 1368.2594 ANGLE = 3652.9480 DIHED = 5397.6766 1-4 NB = 1777.4862 1-4 EEL = 24307.4835 VDWAALS = 52577.3249 EELEC = -485256.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 345885.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318028.9241 EKtot = 78039.3523 EPtot = -396068.2764 BOND = 1397.8696 ANGLE = 3687.5121 DIHED = 5366.9725 1-4 NB = 1809.9857 1-4 EEL = 24347.0453 VDWAALS = 52747.1820 EELEC = -485424.8437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 345886.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318030.0089 EKtot = 78063.2971 EPtot = -396093.3061 BOND = 1398.0029 ANGLE = 3657.7125 DIHED = 5421.7020 1-4 NB = 1814.0914 1-4 EEL = 24293.3488 VDWAALS = 52234.4947 EELEC = -484912.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 345887.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318030.6378 EKtot = 77918.9533 EPtot = -395949.5911 BOND = 1458.9013 ANGLE = 3661.2973 DIHED = 5344.9939 1-4 NB = 1773.8697 1-4 EEL = 24287.8122 VDWAALS = 52353.1971 EELEC = -484829.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 345888.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318030.1767 EKtot = 78245.4431 EPtot = -396275.6198 BOND = 1365.6902 ANGLE = 3732.2283 DIHED = 5384.3518 1-4 NB = 1775.9890 1-4 EEL = 24292.6999 VDWAALS = 52628.6087 EELEC = -485455.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 345889.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318028.8239 EKtot = 78036.4553 EPtot = -396065.2792 BOND = 1423.0145 ANGLE = 3686.2375 DIHED = 5384.9285 1-4 NB = 1784.1430 1-4 EEL = 24303.2830 VDWAALS = 52264.9853 EELEC = -484911.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 345890.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318030.1647 EKtot = 77994.3416 EPtot = -396024.5063 BOND = 1435.0693 ANGLE = 3653.6753 DIHED = 5423.2283 1-4 NB = 1762.1723 1-4 EEL = 24272.7221 VDWAALS = 52358.5983 EELEC = -484929.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 345891.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318030.3298 EKtot = 78243.6741 EPtot = -396274.0039 BOND = 1407.9324 ANGLE = 3704.2737 DIHED = 5421.6548 1-4 NB = 1768.9428 1-4 EEL = 24313.1500 VDWAALS = 52558.7667 EELEC = -485448.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 345892.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.9301 EKtot = 78142.2514 EPtot = -396170.1814 BOND = 1367.6288 ANGLE = 3728.4997 DIHED = 5375.5623 1-4 NB = 1785.4913 1-4 EEL = 24296.5157 VDWAALS = 51972.4524 EELEC = -484696.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 345893.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318029.8538 EKtot = 78100.5918 EPtot = -396130.4456 BOND = 1402.3098 ANGLE = 3721.4717 DIHED = 5391.4187 1-4 NB = 1778.2267 1-4 EEL = 24373.6604 VDWAALS = 52407.6695 EELEC = -485205.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 345894.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318029.2156 EKtot = 78144.8538 EPtot = -396174.0694 BOND = 1378.9856 ANGLE = 3721.9744 DIHED = 5379.8198 1-4 NB = 1753.1816 1-4 EEL = 24247.4079 VDWAALS = 52000.8884 EELEC = -484656.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 345895.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318030.9572 EKtot = 78293.1685 EPtot = -396324.1257 BOND = 1427.8788 ANGLE = 3695.0165 DIHED = 5435.9357 1-4 NB = 1802.0079 1-4 EEL = 24312.9511 VDWAALS = 52089.1471 EELEC = -485087.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 345896.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318029.3719 EKtot = 77933.8547 EPtot = -395963.2266 BOND = 1442.9270 ANGLE = 3679.1163 DIHED = 5404.4980 1-4 NB = 1808.0121 1-4 EEL = 24358.7752 VDWAALS = 52347.9196 EELEC = -485004.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 345897.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318028.7259 EKtot = 78052.4740 EPtot = -396081.1999 BOND = 1401.6396 ANGLE = 3707.8256 DIHED = 5389.9982 1-4 NB = 1798.7726 1-4 EEL = 24301.9613 VDWAALS = 52526.7942 EELEC = -485208.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 345898.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318029.2156 EKtot = 78040.0326 EPtot = -396069.2483 BOND = 1382.9408 ANGLE = 3662.4143 DIHED = 5446.9419 1-4 NB = 1816.8040 1-4 EEL = 24328.0371 VDWAALS = 52530.6294 EELEC = -485237.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 345899.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318030.9506 EKtot = 78193.5473 EPtot = -396224.4979 BOND = 1350.5946 ANGLE = 3731.1774 DIHED = 5382.8805 1-4 NB = 1803.0463 1-4 EEL = 24303.3322 VDWAALS = 52202.5867 EELEC = -484998.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 345900.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318028.1919 EKtot = 77944.8315 EPtot = -395973.0235 BOND = 1433.7062 ANGLE = 3702.8909 DIHED = 5434.2636 1-4 NB = 1817.9164 1-4 EEL = 24344.4892 VDWAALS = 52393.0875 EELEC = -485099.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 345901.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318029.5012 EKtot = 77893.4349 EPtot = -395922.9361 BOND = 1435.7870 ANGLE = 3752.1324 DIHED = 5435.9318 1-4 NB = 1784.1957 1-4 EEL = 24235.9349 VDWAALS = 52123.2374 EELEC = -484690.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 345902.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318029.9597 EKtot = 78137.6537 EPtot = -396167.6134 BOND = 1424.8453 ANGLE = 3753.7526 DIHED = 5405.6257 1-4 NB = 1785.2350 1-4 EEL = 24239.8696 VDWAALS = 53083.9275 EELEC = -485860.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 345903.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318030.2415 EKtot = 78278.7723 EPtot = -396309.0138 BOND = 1374.1108 ANGLE = 3751.8461 DIHED = 5394.0651 1-4 NB = 1813.6529 1-4 EEL = 24359.3310 VDWAALS = 52834.2266 EELEC = -485836.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 345904.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318029.1921 EKtot = 77970.2624 EPtot = -395999.4545 BOND = 1405.2198 ANGLE = 3736.4305 DIHED = 5398.0352 1-4 NB = 1806.7828 1-4 EEL = 24310.9405 VDWAALS = 52752.0863 EELEC = -485408.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 345905.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.6648 EKtot = 78134.7208 EPtot = -396162.3856 BOND = 1401.7657 ANGLE = 3661.1684 DIHED = 5390.7344 1-4 NB = 1809.4381 1-4 EEL = 24278.2776 VDWAALS = 52716.2469 EELEC = -485420.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4027E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 345906.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318028.6929 EKtot = 78008.6785 EPtot = -396037.3714 BOND = 1358.8065 ANGLE = 3706.3867 DIHED = 5418.2786 1-4 NB = 1831.7838 1-4 EEL = 24352.4728 VDWAALS = 51995.2340 EELEC = -484700.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 345907.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318029.2087 EKtot = 78228.8523 EPtot = -396258.0610 BOND = 1413.6667 ANGLE = 3750.1068 DIHED = 5380.5275 1-4 NB = 1810.3565 1-4 EEL = 24317.6078 VDWAALS = 52250.8895 EELEC = -485181.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 345908.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318028.0812 EKtot = 78169.6390 EPtot = -396197.7202 BOND = 1383.6246 ANGLE = 3726.9260 DIHED = 5369.9031 1-4 NB = 1815.2309 1-4 EEL = 24337.6802 VDWAALS = 52505.3069 EELEC = -485336.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 345909.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.0521 EKtot = 78065.0256 EPtot = -396093.0777 BOND = 1406.7472 ANGLE = 3693.7078 DIHED = 5405.5605 1-4 NB = 1834.6364 1-4 EEL = 24323.4200 VDWAALS = 52521.3422 EELEC = -485278.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 345910.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318029.6736 EKtot = 77907.4045 EPtot = -395937.0781 BOND = 1375.5558 ANGLE = 3697.6935 DIHED = 5390.5589 1-4 NB = 1791.0132 1-4 EEL = 24323.5900 VDWAALS = 52239.2709 EELEC = -484754.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 345911.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318028.7903 EKtot = 77974.9332 EPtot = -396003.7235 BOND = 1423.3986 ANGLE = 3756.4188 DIHED = 5382.8069 1-4 NB = 1775.6343 1-4 EEL = 24292.5082 VDWAALS = 52242.5460 EELEC = -484877.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 345912.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318030.0571 EKtot = 78067.2951 EPtot = -396097.3522 BOND = 1429.2572 ANGLE = 3696.5935 DIHED = 5394.1530 1-4 NB = 1813.6104 1-4 EEL = 24407.6238 VDWAALS = 52595.7671 EELEC = -485434.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 345913.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318031.1764 EKtot = 78278.5182 EPtot = -396309.6946 BOND = 1435.0145 ANGLE = 3653.0087 DIHED = 5423.8767 1-4 NB = 1773.0223 1-4 EEL = 24356.6601 VDWAALS = 52610.4607 EELEC = -485561.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 345914.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318029.2529 EKtot = 78052.0171 EPtot = -396081.2700 BOND = 1414.1043 ANGLE = 3672.5514 DIHED = 5422.8332 1-4 NB = 1796.5638 1-4 EEL = 24299.2701 VDWAALS = 52676.5661 EELEC = -485363.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5359E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 345915.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318030.3477 EKtot = 78426.9832 EPtot = -396457.3309 BOND = 1393.6938 ANGLE = 3657.8636 DIHED = 5381.1763 1-4 NB = 1756.3067 1-4 EEL = 24276.4153 VDWAALS = 52610.0659 EELEC = -485532.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 345916.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318028.8415 EKtot = 77827.6193 EPtot = -395856.4608 BOND = 1393.1846 ANGLE = 3814.2635 DIHED = 5440.9447 1-4 NB = 1755.7414 1-4 EEL = 24315.9716 VDWAALS = 52653.0370 EELEC = -485229.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 345917.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318029.7478 EKtot = 78046.7209 EPtot = -396076.4687 BOND = 1367.8340 ANGLE = 3702.8540 DIHED = 5453.9973 1-4 NB = 1828.6692 1-4 EEL = 24372.7634 VDWAALS = 52590.2069 EELEC = -485392.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 345918.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -318030.5081 EKtot = 78560.4113 EPtot = -396590.9194 BOND = 1420.2960 ANGLE = 3781.1739 DIHED = 5407.0382 1-4 NB = 1803.7370 1-4 EEL = 24334.1300 VDWAALS = 52761.8495 EELEC = -486099.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 345919.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318029.5197 EKtot = 78137.8729 EPtot = -396167.3927 BOND = 1421.6084 ANGLE = 3785.5203 DIHED = 5407.5683 1-4 NB = 1772.7374 1-4 EEL = 24302.6161 VDWAALS = 52980.0352 EELEC = -485837.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 345920.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318028.4750 EKtot = 77945.4345 EPtot = -395973.9095 BOND = 1424.8128 ANGLE = 3702.8211 DIHED = 5403.4086 1-4 NB = 1783.5297 1-4 EEL = 24326.1701 VDWAALS = 52914.2663 EELEC = -485528.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 345921.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318030.6542 EKtot = 78236.5545 EPtot = -396267.2088 BOND = 1401.6693 ANGLE = 3754.4509 DIHED = 5390.2141 1-4 NB = 1820.2632 1-4 EEL = 24385.6047 VDWAALS = 52004.9952 EELEC = -485024.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 345922.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318028.4918 EKtot = 77954.6699 EPtot = -395983.1617 BOND = 1393.0687 ANGLE = 3751.9874 DIHED = 5443.5597 1-4 NB = 1824.3256 1-4 EEL = 24354.4820 VDWAALS = 52460.9485 EELEC = -485211.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 345923.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.2386 EKtot = 78061.6769 EPtot = -396089.9156 BOND = 1432.8821 ANGLE = 3727.4912 DIHED = 5365.2605 1-4 NB = 1790.5488 1-4 EEL = 24410.5878 VDWAALS = 52477.2707 EELEC = -485293.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 345924.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318029.9056 EKtot = 78027.0153 EPtot = -396056.9209 BOND = 1420.1734 ANGLE = 3711.3784 DIHED = 5431.9556 1-4 NB = 1808.0990 1-4 EEL = 24411.4275 VDWAALS = 52117.9080 EELEC = -484957.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 345925.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318030.0052 EKtot = 78140.2892 EPtot = -396170.2944 BOND = 1407.4465 ANGLE = 3775.2953 DIHED = 5378.8743 1-4 NB = 1799.4891 1-4 EEL = 24352.7211 VDWAALS = 52675.8267 EELEC = -485559.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 345926.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318029.0805 EKtot = 78114.3538 EPtot = -396143.4343 BOND = 1393.6085 ANGLE = 3764.5423 DIHED = 5403.7645 1-4 NB = 1799.8493 1-4 EEL = 24379.2437 VDWAALS = 52631.8338 EELEC = -485516.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 345927.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318028.6036 EKtot = 78208.5751 EPtot = -396237.1787 BOND = 1436.5769 ANGLE = 3609.2137 DIHED = 5407.0200 1-4 NB = 1801.0757 1-4 EEL = 24358.7425 VDWAALS = 51736.6525 EELEC = -484586.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 345928.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318030.2283 EKtot = 78194.6274 EPtot = -396224.8557 BOND = 1410.8520 ANGLE = 3709.1154 DIHED = 5403.3084 1-4 NB = 1782.4154 1-4 EEL = 24382.7285 VDWAALS = 51964.2227 EELEC = -484877.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 345929.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318030.0018 EKtot = 78172.0990 EPtot = -396202.1008 BOND = 1398.7879 ANGLE = 3772.8793 DIHED = 5395.1419 1-4 NB = 1805.6547 1-4 EEL = 24411.6611 VDWAALS = 52411.6785 EELEC = -485397.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 345930.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318029.2770 EKtot = 78116.9555 EPtot = -396146.2325 BOND = 1450.0825 ANGLE = 3777.6179 DIHED = 5378.8717 1-4 NB = 1783.9231 1-4 EEL = 24295.2680 VDWAALS = 52408.1165 EELEC = -485240.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 345931.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318029.3574 EKtot = 78255.4516 EPtot = -396284.8090 BOND = 1431.9608 ANGLE = 3688.8736 DIHED = 5424.4335 1-4 NB = 1814.0570 1-4 EEL = 24317.9847 VDWAALS = 52623.4086 EELEC = -485585.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 345932.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318032.3989 EKtot = 78410.8141 EPtot = -396443.2130 BOND = 1395.1175 ANGLE = 3641.4140 DIHED = 5409.7861 1-4 NB = 1820.0809 1-4 EEL = 24435.3459 VDWAALS = 52687.2014 EELEC = -485832.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 345933.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318029.8320 EKtot = 78054.1650 EPtot = -396083.9971 BOND = 1405.0861 ANGLE = 3788.8152 DIHED = 5370.0099 1-4 NB = 1802.9652 1-4 EEL = 24308.8686 VDWAALS = 52525.4460 EELEC = -485285.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 345934.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318029.6283 EKtot = 78521.8814 EPtot = -396551.5097 BOND = 1370.5364 ANGLE = 3722.6456 DIHED = 5390.8858 1-4 NB = 1816.9163 1-4 EEL = 24340.2087 VDWAALS = 52453.3449 EELEC = -485646.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 345935.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318028.4759 EKtot = 78003.1712 EPtot = -396031.6472 BOND = 1456.1541 ANGLE = 3766.4394 DIHED = 5366.8459 1-4 NB = 1772.6563 1-4 EEL = 24349.4633 VDWAALS = 52483.1981 EELEC = -485226.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 345936.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318029.0817 EKtot = 78048.9735 EPtot = -396078.0552 BOND = 1421.7579 ANGLE = 3674.2282 DIHED = 5390.3539 1-4 NB = 1801.0234 1-4 EEL = 24315.4114 VDWAALS = 52621.8290 EELEC = -485302.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 345937.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318028.0492 EKtot = 77921.8241 EPtot = -395949.8733 BOND = 1402.7305 ANGLE = 3726.3026 DIHED = 5384.8543 1-4 NB = 1788.1268 1-4 EEL = 24360.4565 VDWAALS = 52631.2752 EELEC = -485243.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 345938.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318030.2435 EKtot = 78144.1706 EPtot = -396174.4141 BOND = 1384.2450 ANGLE = 3755.9069 DIHED = 5379.8770 1-4 NB = 1808.1990 1-4 EEL = 24329.3702 VDWAALS = 52423.4085 EELEC = -485255.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 345939.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318029.5171 EKtot = 78214.4888 EPtot = -396244.0059 BOND = 1415.9769 ANGLE = 3743.6225 DIHED = 5388.5893 1-4 NB = 1770.6540 1-4 EEL = 24344.9552 VDWAALS = 52807.2160 EELEC = -485715.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 345940.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318029.8843 EKtot = 78086.2241 EPtot = -396116.1083 BOND = 1337.2525 ANGLE = 3675.9084 DIHED = 5417.4708 1-4 NB = 1786.9809 1-4 EEL = 24314.2900 VDWAALS = 52829.1207 EELEC = -485477.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 345941.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318029.9788 EKtot = 78036.1793 EPtot = -396066.1581 BOND = 1398.6923 ANGLE = 3712.1567 DIHED = 5378.1496 1-4 NB = 1816.9907 1-4 EEL = 24404.3939 VDWAALS = 52485.8854 EELEC = -485262.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 345942.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318030.4128 EKtot = 78252.9841 EPtot = -396283.3970 BOND = 1424.7606 ANGLE = 3684.8163 DIHED = 5336.3580 1-4 NB = 1815.7662 1-4 EEL = 24395.2999 VDWAALS = 52411.2244 EELEC = -485351.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 345943.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318027.7393 EKtot = 77703.3309 EPtot = -395731.0703 BOND = 1438.5106 ANGLE = 3734.3194 DIHED = 5389.2678 1-4 NB = 1822.5090 1-4 EEL = 24383.0372 VDWAALS = 51940.9758 EELEC = -484439.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 345944.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318029.0969 EKtot = 78126.6343 EPtot = -396155.7312 BOND = 1365.9747 ANGLE = 3818.5385 DIHED = 5390.4991 1-4 NB = 1804.0079 1-4 EEL = 24304.9324 VDWAALS = 52051.5280 EELEC = -484891.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 345945.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318029.3487 EKtot = 78071.6090 EPtot = -396100.9576 BOND = 1393.5245 ANGLE = 3669.3734 DIHED = 5399.7713 1-4 NB = 1788.9781 1-4 EEL = 24443.5284 VDWAALS = 52660.2464 EELEC = -485456.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 345946.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318030.7313 EKtot = 78374.9199 EPtot = -396405.6512 BOND = 1406.5033 ANGLE = 3666.4936 DIHED = 5435.9206 1-4 NB = 1791.2551 1-4 EEL = 24263.7777 VDWAALS = 52336.0184 EELEC = -485305.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 345947.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318030.8399 EKtot = 78389.5220 EPtot = -396420.3619 BOND = 1411.5154 ANGLE = 3658.1083 DIHED = 5329.9440 1-4 NB = 1780.7137 1-4 EEL = 24387.3858 VDWAALS = 52284.9252 EELEC = -485272.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 345948.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318030.0450 EKtot = 78146.4556 EPtot = -396176.5006 BOND = 1383.4171 ANGLE = 3693.5501 DIHED = 5375.6608 1-4 NB = 1805.2707 1-4 EEL = 24375.0093 VDWAALS = 52322.3626 EELEC = -485131.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 345949.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318030.3047 EKtot = 78198.3759 EPtot = -396228.6806 BOND = 1414.9933 ANGLE = 3635.5662 DIHED = 5429.4010 1-4 NB = 1802.7452 1-4 EEL = 24334.3061 VDWAALS = 53106.3721 EELEC = -485952.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 345950.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318030.7908 EKtot = 78362.1196 EPtot = -396392.9104 BOND = 1373.1565 ANGLE = 3690.8881 DIHED = 5386.0594 1-4 NB = 1832.2106 1-4 EEL = 24413.9012 VDWAALS = 52287.1402 EELEC = -485376.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 345951.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318029.0343 EKtot = 78526.2758 EPtot = -396555.3101 BOND = 1399.8385 ANGLE = 3672.4722 DIHED = 5388.8002 1-4 NB = 1795.1929 1-4 EEL = 24320.5963 VDWAALS = 52273.6688 EELEC = -485405.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 345952.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318030.7563 EKtot = 78139.4467 EPtot = -396170.2030 BOND = 1407.5545 ANGLE = 3696.3824 DIHED = 5403.4375 1-4 NB = 1796.2916 1-4 EEL = 24368.5278 VDWAALS = 52820.7346 EELEC = -485663.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 345953.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318029.0506 EKtot = 77886.7528 EPtot = -395915.8034 BOND = 1363.3891 ANGLE = 3798.2058 DIHED = 5366.6707 1-4 NB = 1847.7460 1-4 EEL = 24321.7552 VDWAALS = 52749.9770 EELEC = -485363.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 345954.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318028.9861 EKtot = 78288.5552 EPtot = -396317.5414 BOND = 1463.3733 ANGLE = 3727.7298 DIHED = 5415.8223 1-4 NB = 1768.4289 1-4 EEL = 24348.0247 VDWAALS = 52190.6342 EELEC = -485231.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 345955.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318029.9982 EKtot = 78175.8874 EPtot = -396205.8856 BOND = 1380.3874 ANGLE = 3661.0268 DIHED = 5400.6721 1-4 NB = 1793.4974 1-4 EEL = 24350.3408 VDWAALS = 52662.8952 EELEC = -485454.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 345956.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318028.5457 EKtot = 77990.8734 EPtot = -396019.4192 BOND = 1411.2805 ANGLE = 3685.7854 DIHED = 5379.1458 1-4 NB = 1809.3823 1-4 EEL = 24320.3038 VDWAALS = 52240.3428 EELEC = -484865.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 345957.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318030.3334 EKtot = 77760.4151 EPtot = -395790.7485 BOND = 1341.4277 ANGLE = 3663.0054 DIHED = 5438.6268 1-4 NB = 1829.9320 1-4 EEL = 24430.7004 VDWAALS = 52574.8223 EELEC = -485069.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 345958.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318030.2425 EKtot = 78263.5654 EPtot = -396293.8079 BOND = 1389.3253 ANGLE = 3685.0525 DIHED = 5410.8278 1-4 NB = 1812.4834 1-4 EEL = 24396.1490 VDWAALS = 51755.8453 EELEC = -484743.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 345959.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.6618 EKtot = 78019.3376 EPtot = -396047.9994 BOND = 1411.6739 ANGLE = 3688.2440 DIHED = 5370.9010 1-4 NB = 1763.0406 1-4 EEL = 24347.4132 VDWAALS = 51991.1187 EELEC = -484620.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 345960.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318030.0853 EKtot = 77842.3378 EPtot = -395872.4231 BOND = 1366.6307 ANGLE = 3653.0322 DIHED = 5396.8104 1-4 NB = 1789.6445 1-4 EEL = 24392.4921 VDWAALS = 52980.4230 EELEC = -485451.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 345961.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318029.3868 EKtot = 78279.8492 EPtot = -396309.2360 BOND = 1360.2927 ANGLE = 3733.3192 DIHED = 5364.5014 1-4 NB = 1821.4026 1-4 EEL = 24399.9782 VDWAALS = 52313.6474 EELEC = -485302.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 345962.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318031.5287 EKtot = 78186.0603 EPtot = -396217.5890 BOND = 1334.8090 ANGLE = 3785.2614 DIHED = 5372.7455 1-4 NB = 1838.6642 1-4 EEL = 24437.0986 VDWAALS = 52619.3187 EELEC = -485605.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 345963.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318029.7516 EKtot = 78200.3108 EPtot = -396230.0625 BOND = 1361.3956 ANGLE = 3737.9663 DIHED = 5395.4722 1-4 NB = 1804.0542 1-4 EEL = 24431.1063 VDWAALS = 52544.2374 EELEC = -485504.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 345964.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318030.1299 EKtot = 78304.2673 EPtot = -396334.3972 BOND = 1435.7717 ANGLE = 3698.4382 DIHED = 5403.5022 1-4 NB = 1775.1422 1-4 EEL = 24285.3226 VDWAALS = 52356.0577 EELEC = -485288.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 345965.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318029.8073 EKtot = 78262.4344 EPtot = -396292.2418 BOND = 1394.0730 ANGLE = 3630.3076 DIHED = 5388.7030 1-4 NB = 1811.2718 1-4 EEL = 24402.4536 VDWAALS = 52516.5003 EELEC = -485435.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 345966.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318030.4769 EKtot = 78152.9280 EPtot = -396183.4048 BOND = 1385.9424 ANGLE = 3685.0028 DIHED = 5404.0011 1-4 NB = 1834.8108 1-4 EEL = 24403.2450 VDWAALS = 51964.7071 EELEC = -484861.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 345967.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318030.7617 EKtot = 77974.3544 EPtot = -396005.1162 BOND = 1409.2311 ANGLE = 3668.1972 DIHED = 5409.5532 1-4 NB = 1790.0785 1-4 EEL = 24326.8987 VDWAALS = 52461.8077 EELEC = -485070.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 345968.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318031.8005 EKtot = 78156.2705 EPtot = -396188.0710 BOND = 1362.9979 ANGLE = 3690.7512 DIHED = 5384.0719 1-4 NB = 1787.9020 1-4 EEL = 24415.2573 VDWAALS = 52715.1709 EELEC = -485544.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 345969.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318030.5878 EKtot = 78026.6122 EPtot = -396057.2000 BOND = 1390.1846 ANGLE = 3710.0905 DIHED = 5363.8583 1-4 NB = 1799.6372 1-4 EEL = 24385.1425 VDWAALS = 52668.3476 EELEC = -485374.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 345970.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318030.3198 EKtot = 78242.1247 EPtot = -396272.4444 BOND = 1383.0013 ANGLE = 3710.1429 DIHED = 5384.4527 1-4 NB = 1785.7537 1-4 EEL = 24329.7070 VDWAALS = 52816.6915 EELEC = -485682.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 345971.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318030.2684 EKtot = 78149.7953 EPtot = -396180.0638 BOND = 1435.0057 ANGLE = 3759.4253 DIHED = 5432.9543 1-4 NB = 1773.7425 1-4 EEL = 24334.9861 VDWAALS = 52346.3786 EELEC = -485262.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 345972.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318029.0327 EKtot = 78192.4255 EPtot = -396221.4582 BOND = 1425.8252 ANGLE = 3732.3597 DIHED = 5392.3023 1-4 NB = 1792.6561 1-4 EEL = 24346.7151 VDWAALS = 52267.6638 EELEC = -485178.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 345973.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318030.4190 EKtot = 78318.5652 EPtot = -396348.9842 BOND = 1397.3706 ANGLE = 3766.6770 DIHED = 5412.3163 1-4 NB = 1791.7781 1-4 EEL = 24364.1538 VDWAALS = 52127.9183 EELEC = -485209.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 345974.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318029.9245 EKtot = 77873.1336 EPtot = -395903.0581 BOND = 1430.6363 ANGLE = 3708.5447 DIHED = 5444.9252 1-4 NB = 1775.0491 1-4 EEL = 24326.7481 VDWAALS = 52591.2566 EELEC = -485180.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 345975.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318030.3124 EKtot = 78353.6452 EPtot = -396383.9576 BOND = 1419.9644 ANGLE = 3714.0649 DIHED = 5405.7778 1-4 NB = 1816.4408 1-4 EEL = 24339.5565 VDWAALS = 52326.2777 EELEC = -485406.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 345976.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318029.4950 EKtot = 78213.0054 EPtot = -396242.5004 BOND = 1396.4670 ANGLE = 3712.3309 DIHED = 5368.2415 1-4 NB = 1790.0459 1-4 EEL = 24406.8193 VDWAALS = 52924.5334 EELEC = -485840.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 345977.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318029.5066 EKtot = 77998.6156 EPtot = -396028.1222 BOND = 1432.4723 ANGLE = 3655.1893 DIHED = 5415.7529 1-4 NB = 1767.8177 1-4 EEL = 24355.1663 VDWAALS = 52534.5807 EELEC = -485189.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 345978.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318029.2981 EKtot = 77973.7396 EPtot = -396003.0377 BOND = 1391.0557 ANGLE = 3752.1431 DIHED = 5467.0787 1-4 NB = 1786.0591 1-4 EEL = 24390.6368 VDWAALS = 52215.6631 EELEC = -485005.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 345979.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318029.4317 EKtot = 78235.6909 EPtot = -396265.1226 BOND = 1450.3395 ANGLE = 3816.0669 DIHED = 5420.4724 1-4 NB = 1745.7432 1-4 EEL = 24324.6270 VDWAALS = 52410.8367 EELEC = -485433.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 345980.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318028.5079 EKtot = 78223.4268 EPtot = -396251.9347 BOND = 1389.5360 ANGLE = 3763.5327 DIHED = 5398.8182 1-4 NB = 1789.5881 1-4 EEL = 24310.5238 VDWAALS = 52244.1744 EELEC = -485148.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 345981.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318029.7487 EKtot = 77819.7452 EPtot = -395849.4939 BOND = 1379.0481 ANGLE = 3752.4545 DIHED = 5374.0798 1-4 NB = 1791.6462 1-4 EEL = 24382.1236 VDWAALS = 52307.7082 EELEC = -484836.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 345982.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318030.5973 EKtot = 77874.9943 EPtot = -395905.5916 BOND = 1357.7091 ANGLE = 3672.4504 DIHED = 5401.4286 1-4 NB = 1829.9872 1-4 EEL = 24439.2142 VDWAALS = 53267.7891 EELEC = -485874.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 345983.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318029.0182 EKtot = 78249.3052 EPtot = -396278.3235 BOND = 1399.1910 ANGLE = 3784.2658 DIHED = 5409.2568 1-4 NB = 1782.4039 1-4 EEL = 24387.0899 VDWAALS = 52588.3818 EELEC = -485628.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 345984.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318029.7799 EKtot = 78146.0302 EPtot = -396175.8101 BOND = 1385.4716 ANGLE = 3666.8581 DIHED = 5395.5547 1-4 NB = 1795.5516 1-4 EEL = 24365.4583 VDWAALS = 52688.5904 EELEC = -485473.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 345985.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318029.7799 EKtot = 78177.4083 EPtot = -396207.1882 BOND = 1422.3807 ANGLE = 3713.3512 DIHED = 5444.7921 1-4 NB = 1785.4436 1-4 EEL = 24402.1030 VDWAALS = 52431.4452 EELEC = -485406.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 345986.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318030.6938 EKtot = 78308.6399 EPtot = -396339.3337 BOND = 1362.8292 ANGLE = 3745.8840 DIHED = 5375.3261 1-4 NB = 1795.7673 1-4 EEL = 24409.5787 VDWAALS = 52134.0209 EELEC = -485162.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 345987.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318028.2952 EKtot = 77931.1391 EPtot = -395959.4343 BOND = 1456.8212 ANGLE = 3681.2860 DIHED = 5397.5641 1-4 NB = 1788.3753 1-4 EEL = 24344.0032 VDWAALS = 52368.6614 EELEC = -484996.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 345988.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318029.2872 EKtot = 78226.9344 EPtot = -396256.2216 BOND = 1426.7526 ANGLE = 3756.4355 DIHED = 5422.4801 1-4 NB = 1812.5701 1-4 EEL = 24399.2314 VDWAALS = 52427.2758 EELEC = -485500.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 345989.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318028.4602 EKtot = 77995.1092 EPtot = -396023.5694 BOND = 1399.1029 ANGLE = 3682.4117 DIHED = 5414.2095 1-4 NB = 1786.0485 1-4 EEL = 24334.0874 VDWAALS = 52199.8171 EELEC = -484839.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 345990.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318028.8775 EKtot = 77908.6649 EPtot = -395937.5425 BOND = 1403.6026 ANGLE = 3721.1066 DIHED = 5418.6128 1-4 NB = 1811.5176 1-4 EEL = 24381.1385 VDWAALS = 52548.8422 EELEC = -485222.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 345991.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318029.1133 EKtot = 78200.5008 EPtot = -396229.6141 BOND = 1362.0855 ANGLE = 3753.4693 DIHED = 5410.4949 1-4 NB = 1797.2094 1-4 EEL = 24391.9358 VDWAALS = 51941.2506 EELEC = -484886.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 345992.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318028.3770 EKtot = 78093.6380 EPtot = -396122.0150 BOND = 1404.1710 ANGLE = 3705.0023 DIHED = 5376.0559 1-4 NB = 1783.4049 1-4 EEL = 24366.2489 VDWAALS = 52344.5692 EELEC = -485101.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 345993.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318028.6660 EKtot = 77940.2142 EPtot = -395968.8801 BOND = 1391.4386 ANGLE = 3636.1293 DIHED = 5426.8886 1-4 NB = 1795.9044 1-4 EEL = 24379.9744 VDWAALS = 52355.1581 EELEC = -484954.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 345994.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318029.2870 EKtot = 78004.1926 EPtot = -396033.4796 BOND = 1360.5198 ANGLE = 3723.6257 DIHED = 5432.9152 1-4 NB = 1772.3126 1-4 EEL = 24371.1646 VDWAALS = 52343.3640 EELEC = -485037.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 345995.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318026.4419 EKtot = 77755.4382 EPtot = -395781.8800 BOND = 1439.4876 ANGLE = 3715.7770 DIHED = 5425.0260 1-4 NB = 1779.6540 1-4 EEL = 24368.1180 VDWAALS = 52462.4414 EELEC = -484972.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 345996.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318029.6820 EKtot = 78016.2702 EPtot = -396045.9522 BOND = 1393.9361 ANGLE = 3682.1435 DIHED = 5435.1866 1-4 NB = 1796.2726 1-4 EEL = 24386.2148 VDWAALS = 52458.0573 EELEC = -485197.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 345997.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318029.6824 EKtot = 78469.3784 EPtot = -396499.0608 BOND = 1390.6251 ANGLE = 3709.5789 DIHED = 5403.9262 1-4 NB = 1779.5276 1-4 EEL = 24339.1634 VDWAALS = 52562.3806 EELEC = -485684.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 345998.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318029.3471 EKtot = 78150.9801 EPtot = -396180.3272 BOND = 1404.4831 ANGLE = 3736.9039 DIHED = 5392.3635 1-4 NB = 1768.9945 1-4 EEL = 24392.9320 VDWAALS = 52633.7967 EELEC = -485509.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 345999.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318032.3845 EKtot = 78474.9053 EPtot = -396507.2898 BOND = 1369.7407 ANGLE = 3624.0680 DIHED = 5391.3025 1-4 NB = 1794.2398 1-4 EEL = 24410.1885 VDWAALS = 52660.7625 EELEC = -485757.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 346000.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318028.3942 EKtot = 78108.4615 EPtot = -396136.8558 BOND = 1379.4666 ANGLE = 3742.7029 DIHED = 5371.9519 1-4 NB = 1785.5975 1-4 EEL = 24352.3574 VDWAALS = 52677.0016 EELEC = -485445.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 346001.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318030.0199 EKtot = 78519.8843 EPtot = -396549.9043 BOND = 1360.5757 ANGLE = 3697.3570 DIHED = 5408.4285 1-4 NB = 1810.5768 1-4 EEL = 24399.4755 VDWAALS = 52858.6888 EELEC = -486085.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 346002.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318029.3562 EKtot = 77971.1119 EPtot = -396000.4681 BOND = 1383.2842 ANGLE = 3673.8948 DIHED = 5420.9421 1-4 NB = 1820.9584 1-4 EEL = 24415.4573 VDWAALS = 52561.9223 EELEC = -485276.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 346003.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318030.0873 EKtot = 78236.7082 EPtot = -396266.7955 BOND = 1411.6145 ANGLE = 3687.2544 DIHED = 5404.7871 1-4 NB = 1778.9146 1-4 EEL = 24377.5831 VDWAALS = 52372.6981 EELEC = -485299.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 346004.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318030.0796 EKtot = 78258.3485 EPtot = -396288.4281 BOND = 1457.9207 ANGLE = 3715.3119 DIHED = 5408.7525 1-4 NB = 1782.1166 1-4 EEL = 24305.2388 VDWAALS = 52823.6338 EELEC = -485781.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 346005.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318030.3993 EKtot = 77972.9369 EPtot = -396003.3361 BOND = 1389.4013 ANGLE = 3713.1416 DIHED = 5338.9302 1-4 NB = 1806.0408 1-4 EEL = 24359.8460 VDWAALS = 52626.5795 EELEC = -485237.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 346006.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318029.3085 EKtot = 78083.5523 EPtot = -396112.8608 BOND = 1378.4830 ANGLE = 3709.5593 DIHED = 5366.0817 1-4 NB = 1813.7167 1-4 EEL = 24398.1327 VDWAALS = 52471.5203 EELEC = -485250.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 346007.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318029.4445 EKtot = 78203.1686 EPtot = -396232.6130 BOND = 1399.1775 ANGLE = 3760.1610 DIHED = 5391.3360 1-4 NB = 1793.5499 1-4 EEL = 24321.0346 VDWAALS = 52465.7160 EELEC = -485363.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 346008.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318029.5573 EKtot = 78099.0999 EPtot = -396128.6572 BOND = 1416.0830 ANGLE = 3801.5846 DIHED = 5374.9862 1-4 NB = 1800.8975 1-4 EEL = 24354.7436 VDWAALS = 52667.5642 EELEC = -485544.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 346009.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318029.3103 EKtot = 77965.4110 EPtot = -395994.7213 BOND = 1411.1339 ANGLE = 3788.3642 DIHED = 5450.5630 1-4 NB = 1798.3150 1-4 EEL = 24310.5664 VDWAALS = 52272.4333 EELEC = -485026.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 346010.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318030.2541 EKtot = 78096.5658 EPtot = -396126.8199 BOND = 1397.9164 ANGLE = 3716.6420 DIHED = 5378.6368 1-4 NB = 1802.0977 1-4 EEL = 24375.8524 VDWAALS = 52532.1697 EELEC = -485330.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 346011.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318029.6091 EKtot = 77929.5155 EPtot = -395959.1245 BOND = 1334.7436 ANGLE = 3710.7640 DIHED = 5365.2196 1-4 NB = 1818.3924 1-4 EEL = 24406.6496 VDWAALS = 52943.1672 EELEC = -485538.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 346012.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318029.2688 EKtot = 78082.3250 EPtot = -396111.5938 BOND = 1434.4734 ANGLE = 3669.9915 DIHED = 5421.2413 1-4 NB = 1765.4517 1-4 EEL = 24348.4481 VDWAALS = 52211.1626 EELEC = -484962.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 346013.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318027.9562 EKtot = 77943.6218 EPtot = -395971.5779 BOND = 1409.9895 ANGLE = 3771.9259 DIHED = 5409.8510 1-4 NB = 1799.1264 1-4 EEL = 24393.9371 VDWAALS = 51916.0692 EELEC = -484672.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 346014.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318029.4166 EKtot = 78000.5861 EPtot = -396030.0027 BOND = 1424.6314 ANGLE = 3732.4456 DIHED = 5411.6346 1-4 NB = 1785.0254 1-4 EEL = 24360.9114 VDWAALS = 52016.5106 EELEC = -484761.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 346015.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318028.6566 EKtot = 78296.8740 EPtot = -396325.5306 BOND = 1458.8376 ANGLE = 3712.8994 DIHED = 5430.7057 1-4 NB = 1786.9651 1-4 EEL = 24356.1241 VDWAALS = 52229.4952 EELEC = -485300.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 346016.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318030.6090 EKtot = 77962.6003 EPtot = -395993.2094 BOND = 1387.4671 ANGLE = 3632.1083 DIHED = 5387.8142 1-4 NB = 1811.9138 1-4 EEL = 24384.9617 VDWAALS = 52320.5192 EELEC = -484917.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 346017.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318029.1940 EKtot = 78199.8784 EPtot = -396229.0724 BOND = 1424.1885 ANGLE = 3671.4438 DIHED = 5381.4761 1-4 NB = 1807.9421 1-4 EEL = 24337.0812 VDWAALS = 52794.6301 EELEC = -485645.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5795E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 346018.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318029.0514 EKtot = 77919.5101 EPtot = -395948.5615 BOND = 1350.6006 ANGLE = 3760.7235 DIHED = 5382.3370 1-4 NB = 1818.5006 1-4 EEL = 24370.7117 VDWAALS = 52193.1037 EELEC = -484824.5386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 346019.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.9229 EKtot = 78206.7456 EPtot = -396235.6685 BOND = 1398.9674 ANGLE = 3696.3258 DIHED = 5399.4530 1-4 NB = 1804.6368 1-4 EEL = 24437.6605 VDWAALS = 53346.0461 EELEC = -486318.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 346020.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318030.5254 EKtot = 78196.3027 EPtot = -396226.8281 BOND = 1377.0401 ANGLE = 3656.0705 DIHED = 5440.8719 1-4 NB = 1798.9399 1-4 EEL = 24401.9090 VDWAALS = 52281.6236 EELEC = -485183.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 346021.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318028.3652 EKtot = 78165.7880 EPtot = -396194.1532 BOND = 1377.8996 ANGLE = 3701.7488 DIHED = 5421.0252 1-4 NB = 1802.4323 1-4 EEL = 24390.5769 VDWAALS = 52084.1202 EELEC = -484971.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 346022.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318028.2308 EKtot = 78201.7812 EPtot = -396230.0120 BOND = 1489.5949 ANGLE = 3690.2115 DIHED = 5355.1923 1-4 NB = 1736.8534 1-4 EEL = 24343.3532 VDWAALS = 52835.4008 EELEC = -485680.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 346023.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318029.4980 EKtot = 78145.0262 EPtot = -396174.5242 BOND = 1356.8314 ANGLE = 3731.1406 DIHED = 5398.1238 1-4 NB = 1789.1696 1-4 EEL = 24401.0749 VDWAALS = 52768.4645 EELEC = -485619.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 346024.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318030.6779 EKtot = 78368.7762 EPtot = -396399.4542 BOND = 1372.0467 ANGLE = 3663.8979 DIHED = 5408.7855 1-4 NB = 1789.5165 1-4 EEL = 24403.5223 VDWAALS = 52820.3325 EELEC = -485857.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 346025.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318029.0766 EKtot = 77879.0638 EPtot = -395908.1404 BOND = 1386.4465 ANGLE = 3741.9871 DIHED = 5385.0226 1-4 NB = 1781.0067 1-4 EEL = 24310.6983 VDWAALS = 51750.8402 EELEC = -484264.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 346026.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318028.9081 EKtot = 78121.6792 EPtot = -396150.5873 BOND = 1446.9782 ANGLE = 3659.7772 DIHED = 5389.7130 1-4 NB = 1755.1031 1-4 EEL = 24362.2484 VDWAALS = 52491.8768 EELEC = -485256.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 346027.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318028.7224 EKtot = 78163.8928 EPtot = -396192.6152 BOND = 1408.2293 ANGLE = 3724.9145 DIHED = 5427.1860 1-4 NB = 1762.4319 1-4 EEL = 24323.7397 VDWAALS = 52831.1448 EELEC = -485670.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 346028.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.9368 EKtot = 78128.3157 EPtot = -396156.2525 BOND = 1386.1958 ANGLE = 3709.5227 DIHED = 5434.2874 1-4 NB = 1795.8923 1-4 EEL = 24348.8097 VDWAALS = 52010.1961 EELEC = -484841.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 346029.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318030.3659 EKtot = 77894.4458 EPtot = -395924.8117 BOND = 1368.9371 ANGLE = 3632.6022 DIHED = 5392.7060 1-4 NB = 1804.8632 1-4 EEL = 24379.5251 VDWAALS = 52507.9731 EELEC = -485011.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 346030.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318031.1289 EKtot = 78425.2778 EPtot = -396456.4067 BOND = 1401.1074 ANGLE = 3646.2749 DIHED = 5399.3439 1-4 NB = 1774.4554 1-4 EEL = 24356.9602 VDWAALS = 51875.4237 EELEC = -484909.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 346031.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318028.9775 EKtot = 78200.8845 EPtot = -396229.8620 BOND = 1422.7506 ANGLE = 3714.6900 DIHED = 5384.5151 1-4 NB = 1772.2916 1-4 EEL = 24301.1721 VDWAALS = 52914.2220 EELEC = -485739.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 346032.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318030.8498 EKtot = 78023.7830 EPtot = -396054.6329 BOND = 1367.4833 ANGLE = 3659.6037 DIHED = 5416.7535 1-4 NB = 1745.2459 1-4 EEL = 24333.9687 VDWAALS = 52542.3371 EELEC = -485120.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 346033.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318030.1694 EKtot = 78234.4116 EPtot = -396264.5810 BOND = 1340.9417 ANGLE = 3705.3278 DIHED = 5357.3107 1-4 NB = 1844.0901 1-4 EEL = 24336.3342 VDWAALS = 51997.7505 EELEC = -484846.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5877E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 346034.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318029.9405 EKtot = 78070.3322 EPtot = -396100.2728 BOND = 1396.0388 ANGLE = 3716.1532 DIHED = 5407.9099 1-4 NB = 1785.0995 1-4 EEL = 24373.1910 VDWAALS = 52734.9584 EELEC = -485513.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 346035.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318030.2683 EKtot = 78261.9994 EPtot = -396292.2678 BOND = 1359.1978 ANGLE = 3709.4504 DIHED = 5361.9104 1-4 NB = 1785.8488 1-4 EEL = 24383.1556 VDWAALS = 52795.3129 EELEC = -485687.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 346036.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318031.0544 EKtot = 78071.7165 EPtot = -396102.7709 BOND = 1365.3066 ANGLE = 3649.2517 DIHED = 5399.1365 1-4 NB = 1793.5288 1-4 EEL = 24371.4306 VDWAALS = 52370.2742 EELEC = -485051.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 346037.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318027.1946 EKtot = 77786.5551 EPtot = -395813.7497 BOND = 1405.5416 ANGLE = 3770.5258 DIHED = 5413.5422 1-4 NB = 1785.5597 1-4 EEL = 24324.6159 VDWAALS = 52463.8375 EELEC = -484977.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 346038.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318029.3320 EKtot = 78187.5738 EPtot = -396216.9058 BOND = 1370.4551 ANGLE = 3692.9508 DIHED = 5376.4470 1-4 NB = 1798.4755 1-4 EEL = 24346.0664 VDWAALS = 52563.8949 EELEC = -485365.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 346039.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318028.6024 EKtot = 78154.1418 EPtot = -396182.7442 BOND = 1334.6897 ANGLE = 3614.9449 DIHED = 5374.9358 1-4 NB = 1806.9399 1-4 EEL = 24325.6787 VDWAALS = 52837.6693 EELEC = -485477.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 346040.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318030.1952 EKtot = 78173.8451 EPtot = -396204.0403 BOND = 1328.8205 ANGLE = 3739.1937 DIHED = 5450.3876 1-4 NB = 1766.0026 1-4 EEL = 24276.7593 VDWAALS = 52567.0226 EELEC = -485332.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 346041.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318029.5401 EKtot = 78149.7151 EPtot = -396179.2553 BOND = 1354.1957 ANGLE = 3659.1128 DIHED = 5345.3960 1-4 NB = 1777.3762 1-4 EEL = 24355.8588 VDWAALS = 52262.6418 EELEC = -484933.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 346042.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.9941 EKtot = 78248.4330 EPtot = -396276.4272 BOND = 1323.6976 ANGLE = 3670.9163 DIHED = 5391.1563 1-4 NB = 1804.7902 1-4 EEL = 24308.2663 VDWAALS = 53012.1177 EELEC = -485787.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 346043.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318027.3055 EKtot = 77857.3224 EPtot = -395884.6280 BOND = 1427.2785 ANGLE = 3710.8419 DIHED = 5414.4207 1-4 NB = 1769.1848 1-4 EEL = 24308.5213 VDWAALS = 52183.1085 EELEC = -484697.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 346044.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318030.3204 EKtot = 78137.7809 EPtot = -396168.1013 BOND = 1349.1659 ANGLE = 3637.1501 DIHED = 5381.7301 1-4 NB = 1787.2638 1-4 EEL = 24332.4727 VDWAALS = 52545.7733 EELEC = -485201.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 346045.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318028.4196 EKtot = 78159.2214 EPtot = -396187.6410 BOND = 1391.0332 ANGLE = 3726.2723 DIHED = 5383.9836 1-4 NB = 1807.8022 1-4 EEL = 24374.5766 VDWAALS = 52346.0195 EELEC = -485217.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 346046.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318030.1852 EKtot = 78139.2607 EPtot = -396169.4459 BOND = 1371.0157 ANGLE = 3706.7171 DIHED = 5440.7968 1-4 NB = 1781.1716 1-4 EEL = 24345.1323 VDWAALS = 52130.6271 EELEC = -484944.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 346047.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318029.4165 EKtot = 78300.9346 EPtot = -396330.3511 BOND = 1407.0332 ANGLE = 3663.7376 DIHED = 5381.1424 1-4 NB = 1780.5127 1-4 EEL = 24343.6189 VDWAALS = 52686.4983 EELEC = -485592.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 346048.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318030.0480 EKtot = 78001.2202 EPtot = -396031.2682 BOND = 1436.5388 ANGLE = 3705.4445 DIHED = 5402.6063 1-4 NB = 1774.1943 1-4 EEL = 24375.1784 VDWAALS = 52533.7472 EELEC = -485258.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 346049.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.9722 EKtot = 78031.4826 EPtot = -396059.4548 BOND = 1442.4588 ANGLE = 3674.2356 DIHED = 5386.7666 1-4 NB = 1807.0340 1-4 EEL = 24372.8356 VDWAALS = 52356.1595 EELEC = -485098.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 346050.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318030.5943 EKtot = 78153.4852 EPtot = -396184.0794 BOND = 1435.5026 ANGLE = 3677.6517 DIHED = 5409.4084 1-4 NB = 1763.7467 1-4 EEL = 24353.5864 VDWAALS = 52894.2573 EELEC = -485718.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 346051.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318028.6097 EKtot = 78332.7916 EPtot = -396361.4013 BOND = 1424.9866 ANGLE = 3748.8956 DIHED = 5364.2155 1-4 NB = 1753.3075 1-4 EEL = 24326.2340 VDWAALS = 52496.9003 EELEC = -485475.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 346052.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318027.9001 EKtot = 77901.7417 EPtot = -395929.6418 BOND = 1374.3599 ANGLE = 3797.2282 DIHED = 5343.3867 1-4 NB = 1757.7884 1-4 EEL = 24349.0235 VDWAALS = 51976.8279 EELEC = -484528.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 346053.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318031.4469 EKtot = 78450.8345 EPtot = -396482.2815 BOND = 1390.6478 ANGLE = 3677.8640 DIHED = 5392.3706 1-4 NB = 1798.1098 1-4 EEL = 24338.4826 VDWAALS = 53219.0079 EELEC = -486298.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 346054.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318029.8840 EKtot = 78175.8002 EPtot = -396205.6842 BOND = 1411.0910 ANGLE = 3670.1750 DIHED = 5361.1385 1-4 NB = 1823.0151 1-4 EEL = 24385.9990 VDWAALS = 52288.6977 EELEC = -485145.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 346055.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318029.2093 EKtot = 77857.8949 EPtot = -395887.1042 BOND = 1425.5386 ANGLE = 3736.0373 DIHED = 5337.6502 1-4 NB = 1802.5288 1-4 EEL = 24321.3632 VDWAALS = 52591.8884 EELEC = -485102.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 346056.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318030.0471 EKtot = 77964.7895 EPtot = -395994.8365 BOND = 1442.2042 ANGLE = 3631.9090 DIHED = 5403.1707 1-4 NB = 1787.7156 1-4 EEL = 24358.3172 VDWAALS = 52685.2801 EELEC = -485303.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7856E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 346057.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318028.1174 EKtot = 78303.6802 EPtot = -396331.7976 BOND = 1367.1898 ANGLE = 3729.4934 DIHED = 5419.0367 1-4 NB = 1799.9865 1-4 EEL = 24327.7530 VDWAALS = 52613.7911 EELEC = -485589.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 346058.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318028.4553 EKtot = 78150.5910 EPtot = -396179.0463 BOND = 1358.2495 ANGLE = 3665.2315 DIHED = 5368.5753 1-4 NB = 1802.8413 1-4 EEL = 24380.9512 VDWAALS = 52851.2620 EELEC = -485606.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 346059.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.9503 EKtot = 78239.0738 EPtot = -396268.0242 BOND = 1350.0654 ANGLE = 3721.2882 DIHED = 5391.5720 1-4 NB = 1792.2370 1-4 EEL = 24378.7572 VDWAALS = 53115.7276 EELEC = -486017.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 346060.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318030.4508 EKtot = 78148.0659 EPtot = -396178.5167 BOND = 1380.9786 ANGLE = 3730.4402 DIHED = 5383.9794 1-4 NB = 1797.0628 1-4 EEL = 24321.5389 VDWAALS = 52370.6455 EELEC = -485163.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3063E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 346061.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318029.9124 EKtot = 78487.9487 EPtot = -396517.8612 BOND = 1368.5682 ANGLE = 3642.0904 DIHED = 5402.5639 1-4 NB = 1796.2635 1-4 EEL = 24410.2946 VDWAALS = 52360.0307 EELEC = -485497.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 346062.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318029.6998 EKtot = 78083.8253 EPtot = -396113.5251 BOND = 1368.8120 ANGLE = 3647.4449 DIHED = 5394.5611 1-4 NB = 1784.7654 1-4 EEL = 24357.4216 VDWAALS = 52093.4527 EELEC = -484759.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 346063.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318029.0124 EKtot = 78257.5682 EPtot = -396286.5805 BOND = 1384.3335 ANGLE = 3720.2017 DIHED = 5344.4235 1-4 NB = 1812.2484 1-4 EEL = 24372.6045 VDWAALS = 52244.2302 EELEC = -485164.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 346064.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318027.6214 EKtot = 78179.9708 EPtot = -396207.5922 BOND = 1414.9565 ANGLE = 3662.5565 DIHED = 5408.5675 1-4 NB = 1765.5548 1-4 EEL = 24386.9953 VDWAALS = 52604.4419 EELEC = -485450.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 346065.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318030.6116 EKtot = 78285.5451 EPtot = -396316.1567 BOND = 1408.0358 ANGLE = 3599.1367 DIHED = 5373.4985 1-4 NB = 1807.9794 1-4 EEL = 24310.1922 VDWAALS = 52231.3951 EELEC = -485046.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 346066.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318031.0142 EKtot = 78210.3661 EPtot = -396241.3803 BOND = 1377.4140 ANGLE = 3605.7354 DIHED = 5361.1476 1-4 NB = 1797.6962 1-4 EEL = 24390.8810 VDWAALS = 52033.9322 EELEC = -484808.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 346067.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318028.8762 EKtot = 78075.9323 EPtot = -396104.8085 BOND = 1427.3753 ANGLE = 3648.7689 DIHED = 5408.6655 1-4 NB = 1749.3476 1-4 EEL = 24356.3771 VDWAALS = 52252.1117 EELEC = -484947.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 346068.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318029.1010 EKtot = 78112.9199 EPtot = -396142.0209 BOND = 1348.2459 ANGLE = 3660.4168 DIHED = 5404.3318 1-4 NB = 1765.1374 1-4 EEL = 24342.8356 VDWAALS = 52994.7335 EELEC = -485657.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 346069.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318030.4746 EKtot = 78232.9207 EPtot = -396263.3953 BOND = 1372.9529 ANGLE = 3608.2289 DIHED = 5350.1837 1-4 NB = 1789.3861 1-4 EEL = 24324.5191 VDWAALS = 52719.8826 EELEC = -485428.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 346070.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318029.3185 EKtot = 78411.4782 EPtot = -396440.7967 BOND = 1378.4099 ANGLE = 3586.9856 DIHED = 5353.7899 1-4 NB = 1792.9638 1-4 EEL = 24373.9961 VDWAALS = 52064.1789 EELEC = -484991.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 346071.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318028.0886 EKtot = 78290.5789 EPtot = -396318.6675 BOND = 1401.5999 ANGLE = 3638.1507 DIHED = 5346.6229 1-4 NB = 1811.1048 1-4 EEL = 24285.0223 VDWAALS = 51918.4183 EELEC = -484719.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 346072.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318029.6894 EKtot = 78145.5423 EPtot = -396175.2317 BOND = 1398.8072 ANGLE = 3643.7192 DIHED = 5429.7903 1-4 NB = 1797.9797 1-4 EEL = 24346.6760 VDWAALS = 52319.0321 EELEC = -485111.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 346073.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318028.7041 EKtot = 78003.3490 EPtot = -396032.0531 BOND = 1373.6071 ANGLE = 3719.3745 DIHED = 5423.2127 1-4 NB = 1786.8403 1-4 EEL = 24379.4645 VDWAALS = 52303.9253 EELEC = -485018.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 346074.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318030.0748 EKtot = 78250.0138 EPtot = -396280.0887 BOND = 1382.7341 ANGLE = 3681.8068 DIHED = 5339.7563 1-4 NB = 1843.4962 1-4 EEL = 24414.0621 VDWAALS = 52704.0549 EELEC = -485645.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 346075.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318028.4843 EKtot = 77940.8086 EPtot = -395969.2929 BOND = 1401.1967 ANGLE = 3742.0345 DIHED = 5391.3960 1-4 NB = 1774.5392 1-4 EEL = 24381.0206 VDWAALS = 52598.8802 EELEC = -485258.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 346076.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318030.0968 EKtot = 78301.4725 EPtot = -396331.5693 BOND = 1385.4987 ANGLE = 3746.0233 DIHED = 5400.7381 1-4 NB = 1807.8431 1-4 EEL = 24392.6590 VDWAALS = 52595.1593 EELEC = -485659.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 346077.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318030.7914 EKtot = 78490.1958 EPtot = -396520.9872 BOND = 1373.6990 ANGLE = 3751.1597 DIHED = 5374.2806 1-4 NB = 1800.3067 1-4 EEL = 24336.2059 VDWAALS = 52297.5184 EELEC = -485454.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 346078.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318028.2865 EKtot = 77986.7145 EPtot = -396015.0009 BOND = 1406.9214 ANGLE = 3736.9997 DIHED = 5386.0858 1-4 NB = 1780.6481 1-4 EEL = 24320.6453 VDWAALS = 51967.0984 EELEC = -484613.3997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 346079.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318030.4952 EKtot = 78191.8182 EPtot = -396222.3133 BOND = 1441.2216 ANGLE = 3752.4930 DIHED = 5391.2379 1-4 NB = 1798.0505 1-4 EEL = 24267.2729 VDWAALS = 53060.7636 EELEC = -485933.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 346080.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318031.4697 EKtot = 78235.5298 EPtot = -396266.9995 BOND = 1424.3801 ANGLE = 3671.8164 DIHED = 5415.7777 1-4 NB = 1791.0236 1-4 EEL = 24358.5800 VDWAALS = 52131.2028 EELEC = -485059.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 346081.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.9287 EKtot = 78140.4666 EPtot = -396169.3953 BOND = 1378.7873 ANGLE = 3664.8537 DIHED = 5409.0862 1-4 NB = 1794.5324 1-4 EEL = 24354.0282 VDWAALS = 51957.3591 EELEC = -484728.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 346082.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318027.4178 EKtot = 77940.4558 EPtot = -395967.8736 BOND = 1432.9463 ANGLE = 3725.9024 DIHED = 5424.3748 1-4 NB = 1775.0335 1-4 EEL = 24297.0569 VDWAALS = 51936.4181 EELEC = -484559.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 346083.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318028.7087 EKtot = 77994.2664 EPtot = -396022.9751 BOND = 1412.5510 ANGLE = 3769.8900 DIHED = 5367.6292 1-4 NB = 1753.2429 1-4 EEL = 24303.6171 VDWAALS = 51885.2920 EELEC = -484515.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 346084.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318029.1280 EKtot = 77868.2027 EPtot = -395897.3307 BOND = 1401.1904 ANGLE = 3731.2780 DIHED = 5383.5907 1-4 NB = 1765.5686 1-4 EEL = 24290.8365 VDWAALS = 52400.4331 EELEC = -484870.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 346085.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318030.8320 EKtot = 78106.5676 EPtot = -396137.3995 BOND = 1322.9095 ANGLE = 3706.1452 DIHED = 5364.2181 1-4 NB = 1807.2748 1-4 EEL = 24351.9984 VDWAALS = 52310.9217 EELEC = -485000.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 346086.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318028.0923 EKtot = 77661.2445 EPtot = -395689.3368 BOND = 1397.1079 ANGLE = 3717.4696 DIHED = 5452.6066 1-4 NB = 1782.0859 1-4 EEL = 24310.1192 VDWAALS = 51866.7234 EELEC = -484215.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 346087.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318029.4496 EKtot = 78117.4750 EPtot = -396146.9246 BOND = 1403.3958 ANGLE = 3642.8015 DIHED = 5416.5047 1-4 NB = 1788.2111 1-4 EEL = 24343.1214 VDWAALS = 52331.7817 EELEC = -485072.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 346088.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318028.8029 EKtot = 78021.4394 EPtot = -396050.2423 BOND = 1398.2654 ANGLE = 3765.8727 DIHED = 5386.4005 1-4 NB = 1765.4310 1-4 EEL = 24373.7395 VDWAALS = 52556.0841 EELEC = -485296.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 346089.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318030.9977 EKtot = 78356.2577 EPtot = -396387.2554 BOND = 1403.7509 ANGLE = 3736.3101 DIHED = 5411.7535 1-4 NB = 1790.5610 1-4 EEL = 24335.3864 VDWAALS = 52471.3112 EELEC = -485536.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 346090.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318030.2824 EKtot = 78129.3320 EPtot = -396159.6145 BOND = 1415.2309 ANGLE = 3682.0359 DIHED = 5402.6493 1-4 NB = 1816.3117 1-4 EEL = 24407.3115 VDWAALS = 51880.5574 EELEC = -484763.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 346091.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318027.8216 EKtot = 77860.0443 EPtot = -395887.8660 BOND = 1430.2741 ANGLE = 3682.9611 DIHED = 5362.9182 1-4 NB = 1799.6124 1-4 EEL = 24380.5620 VDWAALS = 52229.8446 EELEC = -484774.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 346092.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318029.1744 EKtot = 78101.7879 EPtot = -396130.9623 BOND = 1371.9415 ANGLE = 3723.7350 DIHED = 5408.0991 1-4 NB = 1787.6408 1-4 EEL = 24272.6193 VDWAALS = 52016.7175 EELEC = -484711.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 346093.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318029.5557 EKtot = 78356.6253 EPtot = -396386.1810 BOND = 1405.0294 ANGLE = 3709.4446 DIHED = 5377.9726 1-4 NB = 1792.4820 1-4 EEL = 24324.9580 VDWAALS = 52479.9332 EELEC = -485476.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 346094.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318028.7791 EKtot = 78227.1392 EPtot = -396255.9183 BOND = 1389.5537 ANGLE = 3722.8187 DIHED = 5409.0217 1-4 NB = 1778.5030 1-4 EEL = 24316.7545 VDWAALS = 52543.2036 EELEC = -485415.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 346095.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318028.3502 EKtot = 77750.0532 EPtot = -395778.4034 BOND = 1401.6905 ANGLE = 3795.8245 DIHED = 5402.5791 1-4 NB = 1802.3286 1-4 EEL = 24256.6835 VDWAALS = 52514.7715 EELEC = -484952.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 346096.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.4510 EKtot = 78072.9173 EPtot = -396100.3683 BOND = 1406.2513 ANGLE = 3725.0670 DIHED = 5431.0911 1-4 NB = 1795.4542 1-4 EEL = 24333.1487 VDWAALS = 52372.5668 EELEC = -485163.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 346097.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318027.8970 EKtot = 77813.9781 EPtot = -395841.8751 BOND = 1404.3755 ANGLE = 3794.6941 DIHED = 5418.4301 1-4 NB = 1762.6580 1-4 EEL = 24348.6812 VDWAALS = 52895.3088 EELEC = -485466.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 346098.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318029.9022 EKtot = 78348.9054 EPtot = -396378.8076 BOND = 1389.4844 ANGLE = 3645.9013 DIHED = 5366.4944 1-4 NB = 1789.1514 1-4 EEL = 24280.6328 VDWAALS = 52330.9795 EELEC = -485181.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 346099.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318027.6118 EKtot = 77899.3463 EPtot = -395926.9582 BOND = 1364.3857 ANGLE = 3697.9816 DIHED = 5408.5821 1-4 NB = 1814.2859 1-4 EEL = 24357.7265 VDWAALS = 52324.0038 EELEC = -484893.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 346100.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318030.1234 EKtot = 78108.5407 EPtot = -396138.6641 BOND = 1388.0613 ANGLE = 3717.5488 DIHED = 5398.0450 1-4 NB = 1804.9737 1-4 EEL = 24388.3594 VDWAALS = 52628.0307 EELEC = -485463.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 346101.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318029.7151 EKtot = 78336.0115 EPtot = -396365.7266 BOND = 1381.6701 ANGLE = 3730.9903 DIHED = 5378.4678 1-4 NB = 1782.3368 1-4 EEL = 24318.5013 VDWAALS = 52896.6264 EELEC = -485854.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 346102.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318028.9513 EKtot = 78257.7422 EPtot = -396286.6935 BOND = 1319.1621 ANGLE = 3752.9411 DIHED = 5395.4774 1-4 NB = 1812.6180 1-4 EEL = 24284.1481 VDWAALS = 52060.4502 EELEC = -484911.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 346103.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318029.6610 EKtot = 78187.0894 EPtot = -396216.7505 BOND = 1346.2701 ANGLE = 3679.8363 DIHED = 5398.6560 1-4 NB = 1807.6101 1-4 EEL = 24370.2391 VDWAALS = 52440.0548 EELEC = -485259.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 346104.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318029.3765 EKtot = 77979.5989 EPtot = -396008.9754 BOND = 1379.5967 ANGLE = 3806.9777 DIHED = 5398.3456 1-4 NB = 1764.0691 1-4 EEL = 24277.4452 VDWAALS = 52001.9166 EELEC = -484637.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 346105.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318030.0590 EKtot = 78002.9275 EPtot = -396032.9865 BOND = 1340.6314 ANGLE = 3692.9216 DIHED = 5382.3051 1-4 NB = 1817.7173 1-4 EEL = 24343.0921 VDWAALS = 52463.3642 EELEC = -485073.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 346106.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318029.5652 EKtot = 78205.9312 EPtot = -396235.4964 BOND = 1369.5908 ANGLE = 3732.0732 DIHED = 5390.4169 1-4 NB = 1772.5234 1-4 EEL = 24340.9431 VDWAALS = 52803.5888 EELEC = -485644.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 346107.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318029.7514 EKtot = 78115.9210 EPtot = -396145.6724 BOND = 1412.4981 ANGLE = 3725.7387 DIHED = 5398.2189 1-4 NB = 1791.6792 1-4 EEL = 24330.8016 VDWAALS = 52655.4782 EELEC = -485460.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 346108.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318029.2992 EKtot = 78141.5297 EPtot = -396170.8289 BOND = 1439.5130 ANGLE = 3746.4557 DIHED = 5387.2920 1-4 NB = 1798.5485 1-4 EEL = 24230.8715 VDWAALS = 52799.7717 EELEC = -485573.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 346109.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318027.9777 EKtot = 78085.0833 EPtot = -396113.0610 BOND = 1439.8293 ANGLE = 3603.4357 DIHED = 5413.0824 1-4 NB = 1789.6639 1-4 EEL = 24312.0592 VDWAALS = 53066.1049 EELEC = -485737.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 346110.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318028.3613 EKtot = 77844.4416 EPtot = -395872.8029 BOND = 1396.9858 ANGLE = 3749.3588 DIHED = 5387.4786 1-4 NB = 1806.1911 1-4 EEL = 24313.4820 VDWAALS = 52786.8301 EELEC = -485313.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 346111.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318028.7981 EKtot = 78144.6640 EPtot = -396173.4621 BOND = 1377.3238 ANGLE = 3691.4937 DIHED = 5353.7544 1-4 NB = 1788.3815 1-4 EEL = 24292.9842 VDWAALS = 52766.6151 EELEC = -485444.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 346112.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318027.7961 EKtot = 78345.3359 EPtot = -396373.1320 BOND = 1371.9882 ANGLE = 3713.7978 DIHED = 5353.8452 1-4 NB = 1786.1075 1-4 EEL = 24308.6951 VDWAALS = 52354.6922 EELEC = -485262.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 346113.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318030.1336 EKtot = 78204.0843 EPtot = -396234.2179 BOND = 1395.7881 ANGLE = 3619.0909 DIHED = 5363.1680 1-4 NB = 1818.8168 1-4 EEL = 24373.0935 VDWAALS = 52739.3121 EELEC = -485543.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 346114.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318029.3981 EKtot = 78339.3359 EPtot = -396368.7339 BOND = 1371.4117 ANGLE = 3780.0783 DIHED = 5370.8942 1-4 NB = 1758.3699 1-4 EEL = 24256.8931 VDWAALS = 52251.1446 EELEC = -485157.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 346115.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318031.3055 EKtot = 78203.5927 EPtot = -396234.8983 BOND = 1388.1921 ANGLE = 3629.4656 DIHED = 5405.8369 1-4 NB = 1792.7428 1-4 EEL = 24313.9167 VDWAALS = 52467.1287 EELEC = -485232.1810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 346116.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318028.9755 EKtot = 78153.4011 EPtot = -396182.3766 BOND = 1367.5428 ANGLE = 3662.9189 DIHED = 5416.5323 1-4 NB = 1758.7509 1-4 EEL = 24387.7749 VDWAALS = 52273.8453 EELEC = -485049.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 346117.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318027.2411 EKtot = 77790.6165 EPtot = -395817.8576 BOND = 1390.8583 ANGLE = 3728.4347 DIHED = 5374.9125 1-4 NB = 1789.6912 1-4 EEL = 24256.1096 VDWAALS = 52130.6293 EELEC = -484488.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 346118.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318029.0729 EKtot = 78168.9421 EPtot = -396198.0150 BOND = 1391.3025 ANGLE = 3694.1129 DIHED = 5346.0226 1-4 NB = 1811.1656 1-4 EEL = 24315.8941 VDWAALS = 52673.2617 EELEC = -485429.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 346119.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318029.2874 EKtot = 78200.3790 EPtot = -396229.6663 BOND = 1468.1783 ANGLE = 3715.2498 DIHED = 5400.0496 1-4 NB = 1780.2234 1-4 EEL = 24329.1146 VDWAALS = 52921.1710 EELEC = -485843.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 346120.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318030.0672 EKtot = 78201.8122 EPtot = -396231.8794 BOND = 1421.1284 ANGLE = 3711.6305 DIHED = 5424.5570 1-4 NB = 1784.1450 1-4 EEL = 24271.6659 VDWAALS = 52466.6338 EELEC = -485311.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 346121.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318030.3943 EKtot = 78492.8471 EPtot = -396523.2414 BOND = 1391.8428 ANGLE = 3693.9007 DIHED = 5421.3487 1-4 NB = 1771.5048 1-4 EEL = 24332.9892 VDWAALS = 52638.4283 EELEC = -485773.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 346122.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318029.1159 EKtot = 77864.9773 EPtot = -395894.0932 BOND = 1377.1523 ANGLE = 3606.6267 DIHED = 5372.0862 1-4 NB = 1777.9005 1-4 EEL = 24282.4898 VDWAALS = 52216.0500 EELEC = -484526.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 346123.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318029.8396 EKtot = 78222.3117 EPtot = -396252.1513 BOND = 1379.1997 ANGLE = 3657.2270 DIHED = 5416.4325 1-4 NB = 1816.6623 1-4 EEL = 24374.3952 VDWAALS = 52747.7798 EELEC = -485643.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 346124.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318027.5160 EKtot = 77852.0632 EPtot = -395879.5792 BOND = 1381.2776 ANGLE = 3739.6962 DIHED = 5413.5462 1-4 NB = 1802.2846 1-4 EEL = 24345.4405 VDWAALS = 52763.6622 EELEC = -485325.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 346125.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.7679 EKtot = 78151.4010 EPtot = -396179.1689 BOND = 1379.1086 ANGLE = 3676.6960 DIHED = 5346.6225 1-4 NB = 1810.2301 1-4 EEL = 24352.8478 VDWAALS = 51995.7020 EELEC = -484740.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 346126.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318028.5611 EKtot = 78178.7877 EPtot = -396207.3488 BOND = 1376.8286 ANGLE = 3701.3959 DIHED = 5437.0633 1-4 NB = 1769.0398 1-4 EEL = 24387.1023 VDWAALS = 52566.2127 EELEC = -485444.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 346127.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318026.5386 EKtot = 77955.6643 EPtot = -395982.2029 BOND = 1393.7339 ANGLE = 3763.9515 DIHED = 5390.0753 1-4 NB = 1791.0244 1-4 EEL = 24277.8771 VDWAALS = 52383.2169 EELEC = -484982.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 346128.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318027.9250 EKtot = 78327.9171 EPtot = -396355.8421 BOND = 1389.1027 ANGLE = 3654.0274 DIHED = 5435.9875 1-4 NB = 1780.6643 1-4 EEL = 24311.1587 VDWAALS = 52932.0216 EELEC = -485858.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 346129.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318027.5861 EKtot = 78241.9131 EPtot = -396269.4992 BOND = 1417.3049 ANGLE = 3682.1703 DIHED = 5359.1675 1-4 NB = 1800.3998 1-4 EEL = 24362.8479 VDWAALS = 52780.7456 EELEC = -485672.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 346130.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318029.8377 EKtot = 78157.2978 EPtot = -396187.1356 BOND = 1365.8256 ANGLE = 3721.8011 DIHED = 5397.9329 1-4 NB = 1750.4579 1-4 EEL = 24353.4610 VDWAALS = 52012.4262 EELEC = -484789.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 346131.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318028.9880 EKtot = 78137.1370 EPtot = -396166.1250 BOND = 1438.1263 ANGLE = 3713.0623 DIHED = 5397.9219 1-4 NB = 1784.2994 1-4 EEL = 24384.5661 VDWAALS = 52398.1249 EELEC = -485282.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 346132.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318029.5509 EKtot = 78231.8729 EPtot = -396261.4238 BOND = 1416.0056 ANGLE = 3685.9368 DIHED = 5401.3493 1-4 NB = 1802.4550 1-4 EEL = 24354.0404 VDWAALS = 52813.7923 EELEC = -485735.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 346133.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318028.3830 EKtot = 78069.4667 EPtot = -396097.8497 BOND = 1412.8330 ANGLE = 3675.0991 DIHED = 5395.3539 1-4 NB = 1790.5383 1-4 EEL = 24370.6356 VDWAALS = 52648.5429 EELEC = -485390.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 346134.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318027.9999 EKtot = 78351.9161 EPtot = -396379.9161 BOND = 1421.9768 ANGLE = 3709.4307 DIHED = 5424.5231 1-4 NB = 1794.4752 1-4 EEL = 24385.8868 VDWAALS = 52389.7306 EELEC = -485505.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 346135.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318028.2197 EKtot = 78047.3776 EPtot = -396075.5973 BOND = 1405.5950 ANGLE = 3728.7559 DIHED = 5400.7692 1-4 NB = 1802.1797 1-4 EEL = 24324.6499 VDWAALS = 52820.3186 EELEC = -485557.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 346136.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318029.7461 EKtot = 78377.1461 EPtot = -396406.8921 BOND = 1399.9314 ANGLE = 3626.0737 DIHED = 5374.7098 1-4 NB = 1825.1679 1-4 EEL = 24400.0028 VDWAALS = 52861.0870 EELEC = -485893.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 346137.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318030.4967 EKtot = 78226.3969 EPtot = -396256.8936 BOND = 1391.5149 ANGLE = 3728.0135 DIHED = 5406.8809 1-4 NB = 1795.3583 1-4 EEL = 24334.9283 VDWAALS = 52273.3835 EELEC = -485186.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 346138.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318029.8625 EKtot = 78259.2721 EPtot = -396289.1346 BOND = 1424.6291 ANGLE = 3701.5547 DIHED = 5357.6209 1-4 NB = 1828.3344 1-4 EEL = 24279.5467 VDWAALS = 52394.8801 EELEC = -485275.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 346139.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318028.2818 EKtot = 77863.0821 EPtot = -395891.3639 BOND = 1428.4125 ANGLE = 3697.3702 DIHED = 5398.2383 1-4 NB = 1804.4268 1-4 EEL = 24313.8085 VDWAALS = 52644.6106 EELEC = -485178.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 346140.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318028.5945 EKtot = 77898.9962 EPtot = -395927.5906 BOND = 1429.8495 ANGLE = 3759.0907 DIHED = 5385.7299 1-4 NB = 1779.6181 1-4 EEL = 24234.6094 VDWAALS = 52432.7936 EELEC = -484949.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 346141.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318030.0848 EKtot = 78268.4266 EPtot = -396298.5114 BOND = 1417.4560 ANGLE = 3661.2199 DIHED = 5433.5021 1-4 NB = 1770.2968 1-4 EEL = 24298.6396 VDWAALS = 52433.5305 EELEC = -485313.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 346142.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318030.4202 EKtot = 78380.3286 EPtot = -396410.7488 BOND = 1451.0852 ANGLE = 3637.1512 DIHED = 5427.0523 1-4 NB = 1771.1060 1-4 EEL = 24243.7461 VDWAALS = 52546.4340 EELEC = -485487.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 346143.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318029.6320 EKtot = 78225.0920 EPtot = -396254.7240 BOND = 1403.8170 ANGLE = 3685.3306 DIHED = 5420.6569 1-4 NB = 1802.6620 1-4 EEL = 24287.5530 VDWAALS = 52783.3527 EELEC = -485638.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 346144.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318028.6267 EKtot = 78254.8773 EPtot = -396283.5039 BOND = 1450.0372 ANGLE = 3699.3514 DIHED = 5404.6961 1-4 NB = 1765.2983 1-4 EEL = 24241.5366 VDWAALS = 52404.3283 EELEC = -485248.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 346145.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318029.8668 EKtot = 78527.0445 EPtot = -396556.9114 BOND = 1407.5246 ANGLE = 3680.8551 DIHED = 5447.3521 1-4 NB = 1806.6891 1-4 EEL = 24340.7553 VDWAALS = 52470.1995 EELEC = -485710.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 346146.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318030.5266 EKtot = 77860.9480 EPtot = -395891.4746 BOND = 1367.7157 ANGLE = 3756.9537 DIHED = 5342.7464 1-4 NB = 1825.5521 1-4 EEL = 24346.6272 VDWAALS = 52362.3724 EELEC = -484893.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 346147.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318029.9473 EKtot = 78213.4498 EPtot = -396243.3971 BOND = 1393.7131 ANGLE = 3742.2077 DIHED = 5357.4448 1-4 NB = 1792.0081 1-4 EEL = 24391.2763 VDWAALS = 52948.8589 EELEC = -485868.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 346148.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318031.1633 EKtot = 78093.1809 EPtot = -396124.3441 BOND = 1395.4679 ANGLE = 3678.9243 DIHED = 5377.4843 1-4 NB = 1810.4634 1-4 EEL = 24375.5838 VDWAALS = 52405.0532 EELEC = -485167.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 346149.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318030.1635 EKtot = 78106.8013 EPtot = -396136.9647 BOND = 1412.2223 ANGLE = 3719.2448 DIHED = 5405.7757 1-4 NB = 1780.0251 1-4 EEL = 24311.5209 VDWAALS = 52592.9435 EELEC = -485358.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 346150.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318030.0492 EKtot = 78169.5701 EPtot = -396199.6193 BOND = 1374.2347 ANGLE = 3729.0200 DIHED = 5415.4743 1-4 NB = 1812.3650 1-4 EEL = 24429.0891 VDWAALS = 52167.9635 EELEC = -485127.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 346151.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318028.4200 EKtot = 78219.4981 EPtot = -396247.9181 BOND = 1377.5716 ANGLE = 3682.6614 DIHED = 5434.9096 1-4 NB = 1770.9853 1-4 EEL = 24392.3288 VDWAALS = 52429.5755 EELEC = -485335.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 346152.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.7392 EKtot = 78193.4306 EPtot = -396222.1697 BOND = 1390.3901 ANGLE = 3719.8967 DIHED = 5428.1449 1-4 NB = 1765.1205 1-4 EEL = 24343.9814 VDWAALS = 52531.1361 EELEC = -485400.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 346153.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318028.2379 EKtot = 77970.8793 EPtot = -395999.1172 BOND = 1422.9048 ANGLE = 3720.7384 DIHED = 5392.7757 1-4 NB = 1796.0364 1-4 EEL = 24398.7332 VDWAALS = 52183.6664 EELEC = -484913.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 346154.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318028.8198 EKtot = 78509.2887 EPtot = -396538.1085 BOND = 1438.5316 ANGLE = 3708.4168 DIHED = 5396.1424 1-4 NB = 1777.8115 1-4 EEL = 24330.9698 VDWAALS = 52087.3287 EELEC = -485277.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5466E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 346155.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318030.2089 EKtot = 78307.0173 EPtot = -396337.2262 BOND = 1444.1204 ANGLE = 3672.8510 DIHED = 5379.3971 1-4 NB = 1759.7308 1-4 EEL = 24351.9613 VDWAALS = 52103.7078 EELEC = -485048.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 346156.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318028.8209 EKtot = 77920.6479 EPtot = -395949.4688 BOND = 1411.2363 ANGLE = 3744.7881 DIHED = 5431.1363 1-4 NB = 1780.8132 1-4 EEL = 24311.8347 VDWAALS = 52782.9161 EELEC = -485412.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 346157.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318030.4370 EKtot = 78275.6499 EPtot = -396306.0868 BOND = 1378.2765 ANGLE = 3618.7419 DIHED = 5454.1682 1-4 NB = 1798.4249 1-4 EEL = 24390.4467 VDWAALS = 52230.0187 EELEC = -485176.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 346158.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318028.6825 EKtot = 78342.5469 EPtot = -396371.2294 BOND = 1399.4575 ANGLE = 3720.9571 DIHED = 5380.9842 1-4 NB = 1810.5895 1-4 EEL = 24313.9093 VDWAALS = 52274.1893 EELEC = -485271.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 346159.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318030.0917 EKtot = 78100.6888 EPtot = -396130.7805 BOND = 1396.9323 ANGLE = 3627.9686 DIHED = 5444.9865 1-4 NB = 1797.0324 1-4 EEL = 24322.7801 VDWAALS = 52776.7798 EELEC = -485497.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 346160.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.8144 EKtot = 78053.0249 EPtot = -396080.8392 BOND = 1355.1174 ANGLE = 3775.8301 DIHED = 5378.0389 1-4 NB = 1775.7236 1-4 EEL = 24370.0173 VDWAALS = 52474.8162 EELEC = -485210.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 346161.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318031.6868 EKtot = 78296.7681 EPtot = -396328.4548 BOND = 1409.1741 ANGLE = 3678.1484 DIHED = 5411.8655 1-4 NB = 1804.9327 1-4 EEL = 24294.1927 VDWAALS = 52736.5594 EELEC = -485663.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 346162.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318030.9137 EKtot = 78381.8272 EPtot = -396412.7409 BOND = 1336.2303 ANGLE = 3688.0677 DIHED = 5408.4801 1-4 NB = 1812.8701 1-4 EEL = 24383.7475 VDWAALS = 52854.1788 EELEC = -485896.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 346163.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318029.8820 EKtot = 77952.6828 EPtot = -395982.5648 BOND = 1390.0791 ANGLE = 3709.4343 DIHED = 5378.0358 1-4 NB = 1767.4385 1-4 EEL = 24351.6840 VDWAALS = 52337.8947 EELEC = -484917.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 346164.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318029.6789 EKtot = 77960.6489 EPtot = -395990.3278 BOND = 1358.6707 ANGLE = 3704.1980 DIHED = 5411.4945 1-4 NB = 1820.6726 1-4 EEL = 24397.0608 VDWAALS = 53078.4317 EELEC = -485760.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 346165.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318029.9963 EKtot = 78390.7419 EPtot = -396420.7382 BOND = 1360.7182 ANGLE = 3712.9691 DIHED = 5378.4378 1-4 NB = 1776.4229 1-4 EEL = 24370.4582 VDWAALS = 52495.4478 EELEC = -485515.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 346166.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318028.9232 EKtot = 78057.9150 EPtot = -396086.8382 BOND = 1369.2569 ANGLE = 3752.8866 DIHED = 5398.7187 1-4 NB = 1797.2572 1-4 EEL = 24305.3376 VDWAALS = 52831.2977 EELEC = -485541.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 346167.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318029.4589 EKtot = 78041.6601 EPtot = -396071.1190 BOND = 1385.4616 ANGLE = 3662.4069 DIHED = 5352.0371 1-4 NB = 1828.8512 1-4 EEL = 24356.2660 VDWAALS = 52026.4018 EELEC = -484682.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 346168.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -318030.3612 EKtot = 78613.0434 EPtot = -396643.4046 BOND = 1428.6241 ANGLE = 3703.8125 DIHED = 5347.9566 1-4 NB = 1782.6502 1-4 EEL = 24332.9616 VDWAALS = 53365.3468 EELEC = -486604.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 346169.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318029.8952 EKtot = 78344.9194 EPtot = -396374.8147 BOND = 1390.0716 ANGLE = 3676.0855 DIHED = 5395.0777 1-4 NB = 1807.5733 1-4 EEL = 24381.0901 VDWAALS = 52675.2306 EELEC = -485699.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 346170.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318029.7367 EKtot = 78251.2432 EPtot = -396280.9799 BOND = 1421.8424 ANGLE = 3672.3085 DIHED = 5414.5313 1-4 NB = 1781.7031 1-4 EEL = 24302.7458 VDWAALS = 52422.3502 EELEC = -485296.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 346171.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318030.4886 EKtot = 78054.3240 EPtot = -396084.8126 BOND = 1466.1916 ANGLE = 3694.7076 DIHED = 5390.4060 1-4 NB = 1772.7638 1-4 EEL = 24386.8317 VDWAALS = 51938.7383 EELEC = -484734.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 346172.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.4863 EKtot = 78140.4182 EPtot = -396168.9045 BOND = 1407.0992 ANGLE = 3831.4661 DIHED = 5402.7455 1-4 NB = 1807.0857 1-4 EEL = 24375.4640 VDWAALS = 52558.3944 EELEC = -485551.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 346173.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318031.4730 EKtot = 78197.5826 EPtot = -396229.0556 BOND = 1412.1506 ANGLE = 3703.3901 DIHED = 5416.6823 1-4 NB = 1772.6850 1-4 EEL = 24357.4756 VDWAALS = 52482.5242 EELEC = -485373.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 346174.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318030.2170 EKtot = 77883.0384 EPtot = -395913.2554 BOND = 1419.9598 ANGLE = 3759.3030 DIHED = 5387.5010 1-4 NB = 1770.6716 1-4 EEL = 24344.6221 VDWAALS = 51964.3430 EELEC = -484559.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 346175.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318030.2918 EKtot = 78278.3865 EPtot = -396308.6783 BOND = 1417.3868 ANGLE = 3794.3413 DIHED = 5436.4946 1-4 NB = 1773.2711 1-4 EEL = 24329.8064 VDWAALS = 52188.1052 EELEC = -485248.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 346176.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318029.1117 EKtot = 78159.3984 EPtot = -396188.5101 BOND = 1442.2689 ANGLE = 3764.0089 DIHED = 5402.0304 1-4 NB = 1776.0850 1-4 EEL = 24345.0647 VDWAALS = 52427.6448 EELEC = -485345.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 346177.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318028.7053 EKtot = 77934.7348 EPtot = -395963.4401 BOND = 1461.8639 ANGLE = 3728.0727 DIHED = 5416.8459 1-4 NB = 1782.0240 1-4 EEL = 24368.3080 VDWAALS = 51778.4523 EELEC = -484499.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 346178.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318029.3448 EKtot = 77996.3598 EPtot = -396025.7045 BOND = 1416.8478 ANGLE = 3755.6842 DIHED = 5420.8275 1-4 NB = 1782.9784 1-4 EEL = 24384.9968 VDWAALS = 52816.4782 EELEC = -485603.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 346179.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318030.7429 EKtot = 78455.5345 EPtot = -396486.2774 BOND = 1436.9432 ANGLE = 3696.4982 DIHED = 5330.5072 1-4 NB = 1798.3999 1-4 EEL = 24362.2803 VDWAALS = 52558.3709 EELEC = -485669.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 346180.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318029.2667 EKtot = 78173.0382 EPtot = -396202.3049 BOND = 1364.6926 ANGLE = 3727.2595 DIHED = 5382.6409 1-4 NB = 1795.5176 1-4 EEL = 24349.4269 VDWAALS = 52311.3032 EELEC = -485133.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 346181.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318029.1560 EKtot = 78298.5686 EPtot = -396327.7246 BOND = 1367.4019 ANGLE = 3823.9500 DIHED = 5395.1124 1-4 NB = 1795.4798 1-4 EEL = 24415.7313 VDWAALS = 52359.0096 EELEC = -485484.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 346182.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318029.3490 EKtot = 78252.1615 EPtot = -396281.5106 BOND = 1433.5595 ANGLE = 3705.0361 DIHED = 5375.5880 1-4 NB = 1788.9456 1-4 EEL = 24274.1420 VDWAALS = 52487.2968 EELEC = -485346.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 346183.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318031.2464 EKtot = 78377.7919 EPtot = -396409.0383 BOND = 1394.4582 ANGLE = 3726.3237 DIHED = 5424.0866 1-4 NB = 1805.0328 1-4 EEL = 24322.3751 VDWAALS = 52537.2888 EELEC = -485618.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 346184.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318030.6239 EKtot = 78187.0102 EPtot = -396217.6341 BOND = 1413.5637 ANGLE = 3693.1307 DIHED = 5414.9956 1-4 NB = 1804.6435 1-4 EEL = 24413.9507 VDWAALS = 52753.9939 EELEC = -485711.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 346185.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318030.0566 EKtot = 78053.6938 EPtot = -396083.7504 BOND = 1401.3882 ANGLE = 3654.7443 DIHED = 5415.6507 1-4 NB = 1804.4843 1-4 EEL = 24390.9352 VDWAALS = 51949.8379 EELEC = -484700.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 346186.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318029.8934 EKtot = 78287.5651 EPtot = -396317.4585 BOND = 1326.0030 ANGLE = 3702.0485 DIHED = 5410.2184 1-4 NB = 1812.4071 1-4 EEL = 24337.1494 VDWAALS = 52630.8172 EELEC = -485536.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 346187.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318028.0305 EKtot = 78151.8301 EPtot = -396179.8606 BOND = 1398.4270 ANGLE = 3741.6187 DIHED = 5420.6683 1-4 NB = 1791.0820 1-4 EEL = 24320.9157 VDWAALS = 52483.4984 EELEC = -485336.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 346188.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.7344 EKtot = 78116.5601 EPtot = -396145.2945 BOND = 1388.7962 ANGLE = 3714.7935 DIHED = 5422.8899 1-4 NB = 1783.1661 1-4 EEL = 24359.6982 VDWAALS = 52213.6724 EELEC = -485028.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 346189.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318029.0403 EKtot = 78199.0359 EPtot = -396228.0762 BOND = 1365.2319 ANGLE = 3683.9237 DIHED = 5403.9462 1-4 NB = 1792.8748 1-4 EEL = 24350.3401 VDWAALS = 52773.8914 EELEC = -485598.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 346190.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318029.3892 EKtot = 77956.6365 EPtot = -395986.0256 BOND = 1409.7542 ANGLE = 3634.6386 DIHED = 5400.4593 1-4 NB = 1783.6235 1-4 EEL = 24329.8165 VDWAALS = 52559.0255 EELEC = -485103.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 346191.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318030.4581 EKtot = 78304.2297 EPtot = -396334.6879 BOND = 1379.5729 ANGLE = 3721.6907 DIHED = 5383.8346 1-4 NB = 1782.7827 1-4 EEL = 24306.8101 VDWAALS = 52244.2471 EELEC = -485153.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 346192.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318031.2385 EKtot = 78330.4441 EPtot = -396361.6826 BOND = 1354.3111 ANGLE = 3688.0531 DIHED = 5421.0784 1-4 NB = 1778.5995 1-4 EEL = 24340.1089 VDWAALS = 52342.4197 EELEC = -485286.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 346193.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318029.8046 EKtot = 78050.9083 EPtot = -396080.7130 BOND = 1367.3595 ANGLE = 3738.8404 DIHED = 5436.6945 1-4 NB = 1846.9720 1-4 EEL = 24340.4735 VDWAALS = 52345.3162 EELEC = -485156.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 346194.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318029.0012 EKtot = 78076.3194 EPtot = -396105.3206 BOND = 1399.7491 ANGLE = 3668.1808 DIHED = 5420.3849 1-4 NB = 1799.6744 1-4 EEL = 24341.3682 VDWAALS = 52283.0161 EELEC = -485017.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 346195.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.7488 EKtot = 78110.9393 EPtot = -396138.6881 BOND = 1386.2132 ANGLE = 3770.9001 DIHED = 5421.8056 1-4 NB = 1839.4689 1-4 EEL = 24344.4505 VDWAALS = 52597.4918 EELEC = -485499.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 346196.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318030.0360 EKtot = 78283.5756 EPtot = -396313.6115 BOND = 1417.3872 ANGLE = 3634.6770 DIHED = 5431.5950 1-4 NB = 1791.6045 1-4 EEL = 24343.8473 VDWAALS = 52333.6710 EELEC = -485266.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 346197.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318029.5956 EKtot = 78321.9512 EPtot = -396351.5468 BOND = 1445.1989 ANGLE = 3665.2247 DIHED = 5382.6757 1-4 NB = 1792.5206 1-4 EEL = 24292.5387 VDWAALS = 52390.0270 EELEC = -485319.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 346198.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318028.9901 EKtot = 78139.5449 EPtot = -396168.5350 BOND = 1425.7881 ANGLE = 3800.9016 DIHED = 5417.1998 1-4 NB = 1783.5903 1-4 EEL = 24305.8399 VDWAALS = 52689.1741 EELEC = -485591.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 346199.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318030.6830 EKtot = 78482.5877 EPtot = -396513.2707 BOND = 1419.0313 ANGLE = 3673.3442 DIHED = 5383.7667 1-4 NB = 1762.6475 1-4 EEL = 24345.5459 VDWAALS = 52129.7820 EELEC = -485227.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 346200.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.9947 EKtot = 78059.7645 EPtot = -396088.7593 BOND = 1408.0908 ANGLE = 3815.4821 DIHED = 5409.7856 1-4 NB = 1816.3524 1-4 EEL = 24391.9530 VDWAALS = 53169.1812 EELEC = -486099.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 346201.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318030.3211 EKtot = 78141.7017 EPtot = -396172.0228 BOND = 1363.3181 ANGLE = 3780.1944 DIHED = 5411.4260 1-4 NB = 1801.6408 1-4 EEL = 24377.5676 VDWAALS = 52540.8289 EELEC = -485446.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 346202.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318028.8982 EKtot = 78036.2784 EPtot = -396065.1766 BOND = 1398.9732 ANGLE = 3757.6265 DIHED = 5399.1620 1-4 NB = 1809.4909 1-4 EEL = 24376.1904 VDWAALS = 52272.4330 EELEC = -485079.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 346203.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318027.4958 EKtot = 77730.4630 EPtot = -395757.9588 BOND = 1463.4228 ANGLE = 3717.3303 DIHED = 5404.8057 1-4 NB = 1768.1538 1-4 EEL = 24306.2758 VDWAALS = 53031.4031 EELEC = -485449.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 346204.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318027.8585 EKtot = 77891.7204 EPtot = -395919.5788 BOND = 1424.7632 ANGLE = 3734.8929 DIHED = 5469.5281 1-4 NB = 1773.7806 1-4 EEL = 24336.7894 VDWAALS = 52309.7885 EELEC = -484969.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 346205.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318029.1964 EKtot = 78196.5475 EPtot = -396225.7440 BOND = 1404.6393 ANGLE = 3684.7452 DIHED = 5405.0432 1-4 NB = 1808.8058 1-4 EEL = 24373.6742 VDWAALS = 52381.7697 EELEC = -485284.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 346206.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318028.6613 EKtot = 78022.2023 EPtot = -396050.8636 BOND = 1375.0521 ANGLE = 3745.7772 DIHED = 5435.8436 1-4 NB = 1780.8451 1-4 EEL = 24370.8982 VDWAALS = 52643.4088 EELEC = -485402.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 346207.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318029.0632 EKtot = 78110.6164 EPtot = -396139.6796 BOND = 1451.6793 ANGLE = 3763.8274 DIHED = 5439.5230 1-4 NB = 1788.9754 1-4 EEL = 24344.3757 VDWAALS = 52532.7979 EELEC = -485460.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 346208.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318029.7381 EKtot = 78063.8885 EPtot = -396093.6266 BOND = 1379.3439 ANGLE = 3689.6586 DIHED = 5430.9981 1-4 NB = 1752.3035 1-4 EEL = 24381.2658 VDWAALS = 52075.4317 EELEC = -484802.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9945E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 346209.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318030.1818 EKtot = 78623.4114 EPtot = -396653.5931 BOND = 1397.2020 ANGLE = 3665.2913 DIHED = 5402.6131 1-4 NB = 1784.9968 1-4 EEL = 24224.3581 VDWAALS = 52284.8851 EELEC = -485412.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 346210.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318028.6480 EKtot = 78113.6369 EPtot = -396142.2849 BOND = 1432.6417 ANGLE = 3686.1973 DIHED = 5403.4744 1-4 NB = 1799.3938 1-4 EEL = 24388.1814 VDWAALS = 52943.7998 EELEC = -485795.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 346211.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318030.3429 EKtot = 78453.8860 EPtot = -396484.2289 BOND = 1360.5986 ANGLE = 3700.5590 DIHED = 5442.8392 1-4 NB = 1836.6546 1-4 EEL = 24357.1632 VDWAALS = 52483.9736 EELEC = -485666.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 346212.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.2076 EKtot = 78240.1801 EPtot = -396268.3877 BOND = 1426.9282 ANGLE = 3790.5566 DIHED = 5365.6504 1-4 NB = 1780.0025 1-4 EEL = 24347.1037 VDWAALS = 53343.8982 EELEC = -486322.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 346213.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318029.1911 EKtot = 78308.6480 EPtot = -396337.8392 BOND = 1373.4228 ANGLE = 3781.1356 DIHED = 5428.9852 1-4 NB = 1764.0128 1-4 EEL = 24437.3361 VDWAALS = 52281.0944 EELEC = -485403.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 346214.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318029.9391 EKtot = 78451.4353 EPtot = -396481.3744 BOND = 1384.8908 ANGLE = 3718.0696 DIHED = 5405.3360 1-4 NB = 1768.6772 1-4 EEL = 24339.1787 VDWAALS = 52347.1561 EELEC = -485444.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 346215.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318028.6208 EKtot = 78497.6321 EPtot = -396526.2529 BOND = 1386.8409 ANGLE = 3787.1856 DIHED = 5389.8504 1-4 NB = 1776.2241 1-4 EEL = 24313.1883 VDWAALS = 52313.2481 EELEC = -485492.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 346216.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318027.9894 EKtot = 78218.4969 EPtot = -396246.4862 BOND = 1445.5453 ANGLE = 3713.6856 DIHED = 5376.9195 1-4 NB = 1799.4646 1-4 EEL = 24329.7128 VDWAALS = 52586.6908 EELEC = -485498.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 346217.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318028.1329 EKtot = 78223.7950 EPtot = -396251.9279 BOND = 1400.1062 ANGLE = 3686.6887 DIHED = 5419.6750 1-4 NB = 1780.4033 1-4 EEL = 24420.2453 VDWAALS = 52440.6405 EELEC = -485399.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 346218.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318028.8853 EKtot = 77985.3942 EPtot = -396014.2795 BOND = 1404.9281 ANGLE = 3705.6161 DIHED = 5400.8757 1-4 NB = 1779.1318 1-4 EEL = 24273.7889 VDWAALS = 51965.9798 EELEC = -484544.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 346219.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318028.2411 EKtot = 78276.1918 EPtot = -396304.4329 BOND = 1370.1489 ANGLE = 3813.1954 DIHED = 5434.4931 1-4 NB = 1763.6294 1-4 EEL = 24355.9043 VDWAALS = 51569.9567 EELEC = -484611.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 346220.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318029.6410 EKtot = 78112.4007 EPtot = -396142.0417 BOND = 1376.9998 ANGLE = 3737.7030 DIHED = 5386.2444 1-4 NB = 1786.5322 1-4 EEL = 24368.3057 VDWAALS = 52676.5138 EELEC = -485474.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 346221.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318030.1348 EKtot = 78002.5702 EPtot = -396032.7049 BOND = 1377.4180 ANGLE = 3758.8948 DIHED = 5354.8125 1-4 NB = 1840.1853 1-4 EEL = 24340.7606 VDWAALS = 52561.9815 EELEC = -485266.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 346222.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318027.0064 EKtot = 77864.8757 EPtot = -395891.8821 BOND = 1416.3807 ANGLE = 3715.2180 DIHED = 5378.0659 1-4 NB = 1744.5198 1-4 EEL = 24361.9925 VDWAALS = 52654.7636 EELEC = -485162.8226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 346223.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318029.0583 EKtot = 78195.8521 EPtot = -396224.9104 BOND = 1417.7566 ANGLE = 3729.3978 DIHED = 5394.9208 1-4 NB = 1764.9688 1-4 EEL = 24305.3087 VDWAALS = 52591.8085 EELEC = -485429.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 346224.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318029.4084 EKtot = 78103.6183 EPtot = -396133.0267 BOND = 1333.3798 ANGLE = 3762.5831 DIHED = 5430.4174 1-4 NB = 1813.2576 1-4 EEL = 24393.6947 VDWAALS = 52063.4281 EELEC = -484929.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 346225.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318028.3392 EKtot = 78071.4509 EPtot = -396099.7900 BOND = 1429.5511 ANGLE = 3606.6714 DIHED = 5430.5857 1-4 NB = 1780.8811 1-4 EEL = 24288.2770 VDWAALS = 52727.9352 EELEC = -485363.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 346226.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.2495 EKtot = 77960.1116 EPtot = -395986.3611 BOND = 1395.6808 ANGLE = 3705.1876 DIHED = 5409.7588 1-4 NB = 1772.8920 1-4 EEL = 24263.2212 VDWAALS = 52537.9374 EELEC = -485071.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 346227.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318027.6443 EKtot = 78045.9566 EPtot = -396073.6009 BOND = 1416.0464 ANGLE = 3705.7587 DIHED = 5428.8493 1-4 NB = 1770.4759 1-4 EEL = 24344.3141 VDWAALS = 52552.2796 EELEC = -485291.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 346228.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318028.4086 EKtot = 77842.0202 EPtot = -395870.4288 BOND = 1400.2073 ANGLE = 3654.6959 DIHED = 5448.5376 1-4 NB = 1789.2696 1-4 EEL = 24325.6667 VDWAALS = 52143.1311 EELEC = -484631.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 346229.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.6080 EKtot = 78347.3161 EPtot = -396374.9240 BOND = 1372.0328 ANGLE = 3645.2135 DIHED = 5389.7864 1-4 NB = 1809.8345 1-4 EEL = 24280.9643 VDWAALS = 52668.5665 EELEC = -485541.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5990E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 346230.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318029.5612 EKtot = 78231.1451 EPtot = -396260.7063 BOND = 1386.7136 ANGLE = 3734.8376 DIHED = 5428.7762 1-4 NB = 1765.1906 1-4 EEL = 24365.9326 VDWAALS = 52052.0914 EELEC = -484994.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 346231.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318027.5776 EKtot = 78002.0458 EPtot = -396029.6234 BOND = 1396.2246 ANGLE = 3688.7143 DIHED = 5413.6215 1-4 NB = 1749.3116 1-4 EEL = 24286.1478 VDWAALS = 52557.5361 EELEC = -485121.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 346232.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318029.5397 EKtot = 78112.9134 EPtot = -396142.4531 BOND = 1384.2248 ANGLE = 3728.4472 DIHED = 5416.3318 1-4 NB = 1805.3380 1-4 EEL = 24322.1993 VDWAALS = 52870.2575 EELEC = -485669.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 346233.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318028.2171 EKtot = 78139.3403 EPtot = -396167.5574 BOND = 1381.7999 ANGLE = 3819.7495 DIHED = 5388.0821 1-4 NB = 1760.7911 1-4 EEL = 24312.1394 VDWAALS = 52439.2985 EELEC = -485269.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 346234.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318027.8416 EKtot = 78063.3417 EPtot = -396091.1833 BOND = 1377.1389 ANGLE = 3756.1494 DIHED = 5396.4877 1-4 NB = 1816.7876 1-4 EEL = 24317.7486 VDWAALS = 52511.0658 EELEC = -485266.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 346235.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318028.6691 EKtot = 78232.8444 EPtot = -396261.5135 BOND = 1394.4493 ANGLE = 3676.6794 DIHED = 5369.4670 1-4 NB = 1774.4922 1-4 EEL = 24276.0607 VDWAALS = 52482.5591 EELEC = -485235.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 346236.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318031.1719 EKtot = 77776.3987 EPtot = -395807.5706 BOND = 1370.0808 ANGLE = 3677.9943 DIHED = 5417.6926 1-4 NB = 1787.7302 1-4 EEL = 24357.0951 VDWAALS = 52026.5308 EELEC = -484444.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 346237.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318028.7285 EKtot = 77992.1974 EPtot = -396020.9259 BOND = 1363.0910 ANGLE = 3683.5625 DIHED = 5395.6239 1-4 NB = 1767.1012 1-4 EEL = 24307.1886 VDWAALS = 52242.0510 EELEC = -484779.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3793E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 346238.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318030.5593 EKtot = 78350.9088 EPtot = -396381.4681 BOND = 1342.5477 ANGLE = 3707.6929 DIHED = 5411.8221 1-4 NB = 1805.4166 1-4 EEL = 24363.4837 VDWAALS = 52733.8918 EELEC = -485746.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 346239.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318029.7472 EKtot = 78212.9946 EPtot = -396242.7417 BOND = 1409.2658 ANGLE = 3691.5350 DIHED = 5374.2116 1-4 NB = 1780.8069 1-4 EEL = 24334.6509 VDWAALS = 52393.3066 EELEC = -485226.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 346240.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318030.8490 EKtot = 78083.8276 EPtot = -396114.6766 BOND = 1353.2243 ANGLE = 3650.8842 DIHED = 5436.1221 1-4 NB = 1786.9146 1-4 EEL = 24396.8683 VDWAALS = 52224.0090 EELEC = -484962.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 346241.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.5080 EKtot = 78120.2713 EPtot = -396148.7793 BOND = 1329.4784 ANGLE = 3640.3427 DIHED = 5406.6084 1-4 NB = 1815.5793 1-4 EEL = 24383.1608 VDWAALS = 52403.9302 EELEC = -485127.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 346242.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318029.9788 EKtot = 78311.3051 EPtot = -396341.2838 BOND = 1342.7339 ANGLE = 3700.3424 DIHED = 5403.7353 1-4 NB = 1794.5722 1-4 EEL = 24363.6575 VDWAALS = 52423.3718 EELEC = -485369.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 346243.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318029.5002 EKtot = 78009.1343 EPtot = -396038.6345 BOND = 1349.1955 ANGLE = 3694.1301 DIHED = 5436.8275 1-4 NB = 1783.9879 1-4 EEL = 24347.0069 VDWAALS = 52787.7785 EELEC = -485437.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 346244.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318027.9227 EKtot = 78319.8270 EPtot = -396347.7497 BOND = 1389.3187 ANGLE = 3737.9680 DIHED = 5394.1915 1-4 NB = 1768.5438 1-4 EEL = 24352.1904 VDWAALS = 52186.3269 EELEC = -485176.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 346245.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318029.3007 EKtot = 78082.1330 EPtot = -396111.4337 BOND = 1379.1686 ANGLE = 3715.1261 DIHED = 5375.1706 1-4 NB = 1788.4503 1-4 EEL = 24378.5130 VDWAALS = 52270.1589 EELEC = -485018.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 346246.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318027.8090 EKtot = 77985.1357 EPtot = -396012.9448 BOND = 1378.2109 ANGLE = 3692.6958 DIHED = 5362.8623 1-4 NB = 1785.7142 1-4 EEL = 24296.9485 VDWAALS = 52500.5944 EELEC = -485029.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 346247.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318029.2768 EKtot = 78062.4841 EPtot = -396091.7608 BOND = 1385.2458 ANGLE = 3669.7800 DIHED = 5409.3601 1-4 NB = 1793.7950 1-4 EEL = 24386.7737 VDWAALS = 52385.5880 EELEC = -485122.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 346248.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318028.9836 EKtot = 77892.1890 EPtot = -395921.1727 BOND = 1440.8650 ANGLE = 3744.9545 DIHED = 5415.2321 1-4 NB = 1745.9465 1-4 EEL = 24299.0862 VDWAALS = 52333.4346 EELEC = -484900.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 346249.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318029.6208 EKtot = 77973.4687 EPtot = -396003.0894 BOND = 1405.1910 ANGLE = 3727.2390 DIHED = 5414.0785 1-4 NB = 1803.4060 1-4 EEL = 24297.2267 VDWAALS = 52257.0804 EELEC = -484907.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 346250.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318029.5553 EKtot = 78259.9033 EPtot = -396289.4586 BOND = 1417.1049 ANGLE = 3721.5305 DIHED = 5371.5192 1-4 NB = 1776.8765 1-4 EEL = 24337.7262 VDWAALS = 52155.5375 EELEC = -485069.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 346251.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318028.0689 EKtot = 77946.2938 EPtot = -395974.3627 BOND = 1393.2439 ANGLE = 3772.0674 DIHED = 5414.1741 1-4 NB = 1791.7923 1-4 EEL = 24272.5333 VDWAALS = 52520.0127 EELEC = -485138.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 346252.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318029.4081 EKtot = 78023.3850 EPtot = -396052.7931 BOND = 1409.6145 ANGLE = 3720.6248 DIHED = 5393.0862 1-4 NB = 1783.3658 1-4 EEL = 24248.1768 VDWAALS = 52091.6428 EELEC = -484699.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 346253.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318029.3384 EKtot = 78438.8765 EPtot = -396468.2148 BOND = 1395.1543 ANGLE = 3712.0636 DIHED = 5424.8428 1-4 NB = 1767.9440 1-4 EEL = 24352.6013 VDWAALS = 52690.2178 EELEC = -485811.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 346254.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318028.6563 EKtot = 78200.8311 EPtot = -396229.4874 BOND = 1372.9658 ANGLE = 3718.5794 DIHED = 5377.6443 1-4 NB = 1785.2413 1-4 EEL = 24287.5556 VDWAALS = 52803.9216 EELEC = -485575.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 346255.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318028.9790 EKtot = 78100.2191 EPtot = -396129.1980 BOND = 1382.7048 ANGLE = 3810.6772 DIHED = 5366.5420 1-4 NB = 1785.8727 1-4 EEL = 24385.4213 VDWAALS = 52990.5027 EELEC = -485850.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 346256.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318029.1796 EKtot = 77865.4840 EPtot = -395894.6636 BOND = 1393.9630 ANGLE = 3680.2367 DIHED = 5349.7500 1-4 NB = 1750.2939 1-4 EEL = 24299.7545 VDWAALS = 52242.9462 EELEC = -484611.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 346257.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.7411 EKtot = 78077.6320 EPtot = -396106.3731 BOND = 1368.4093 ANGLE = 3799.8385 DIHED = 5395.0785 1-4 NB = 1798.4123 1-4 EEL = 24329.8653 VDWAALS = 52634.6442 EELEC = -485432.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 346258.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318030.1529 EKtot = 78430.4257 EPtot = -396460.5786 BOND = 1348.8323 ANGLE = 3666.6447 DIHED = 5406.8071 1-4 NB = 1786.3600 1-4 EEL = 24370.9919 VDWAALS = 52383.5465 EELEC = -485423.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 346259.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318029.7480 EKtot = 77809.2642 EPtot = -395839.0122 BOND = 1402.8734 ANGLE = 3691.0817 DIHED = 5400.0067 1-4 NB = 1776.6735 1-4 EEL = 24346.9271 VDWAALS = 52547.7659 EELEC = -485004.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 346260.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318028.4525 EKtot = 77921.5716 EPtot = -395950.0241 BOND = 1398.7663 ANGLE = 3675.9093 DIHED = 5376.6863 1-4 NB = 1811.7874 1-4 EEL = 24424.1412 VDWAALS = 52412.2446 EELEC = -485049.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 346261.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.3788 EKtot = 78174.4239 EPtot = -396202.8027 BOND = 1413.6231 ANGLE = 3761.7003 DIHED = 5367.8943 1-4 NB = 1791.4802 1-4 EEL = 24262.9088 VDWAALS = 52281.6351 EELEC = -485082.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 346262.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.6152 EKtot = 78121.2796 EPtot = -396149.8947 BOND = 1410.9571 ANGLE = 3668.4783 DIHED = 5419.5374 1-4 NB = 1767.1843 1-4 EEL = 24365.1980 VDWAALS = 52454.8058 EELEC = -485236.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 346263.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318028.8255 EKtot = 78116.2074 EPtot = -396145.0329 BOND = 1460.9811 ANGLE = 3686.4422 DIHED = 5372.6108 1-4 NB = 1809.5058 1-4 EEL = 24358.0845 VDWAALS = 51973.9619 EELEC = -484806.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 346264.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318029.6305 EKtot = 78359.5920 EPtot = -396389.2225 BOND = 1423.6266 ANGLE = 3726.2607 DIHED = 5436.0442 1-4 NB = 1793.2989 1-4 EEL = 24296.4332 VDWAALS = 52958.8852 EELEC = -486023.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3223E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 346265.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.5114 EKtot = 78061.6993 EPtot = -396090.2107 BOND = 1425.2848 ANGLE = 3815.6503 DIHED = 5447.8616 1-4 NB = 1769.6873 1-4 EEL = 24368.1142 VDWAALS = 52829.0677 EELEC = -485745.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 346266.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318030.1518 EKtot = 77868.8254 EPtot = -395898.9773 BOND = 1421.4057 ANGLE = 3774.5232 DIHED = 5405.5294 1-4 NB = 1763.8196 1-4 EEL = 24364.4210 VDWAALS = 52278.1569 EELEC = -484906.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 346267.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318031.6085 EKtot = 78398.7690 EPtot = -396430.3775 BOND = 1377.6405 ANGLE = 3688.4328 DIHED = 5375.7768 1-4 NB = 1797.9866 1-4 EEL = 24379.8678 VDWAALS = 52610.1256 EELEC = -485660.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 346268.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318029.0901 EKtot = 78099.2259 EPtot = -396128.3159 BOND = 1362.3852 ANGLE = 3791.2682 DIHED = 5378.4918 1-4 NB = 1812.7743 1-4 EEL = 24374.1568 VDWAALS = 52425.3041 EELEC = -485272.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 346269.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318029.4450 EKtot = 78527.7488 EPtot = -396557.1938 BOND = 1427.8002 ANGLE = 3709.0045 DIHED = 5375.5059 1-4 NB = 1784.9390 1-4 EEL = 24426.0044 VDWAALS = 52365.5196 EELEC = -485645.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 346270.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318029.8837 EKtot = 78099.8334 EPtot = -396129.7170 BOND = 1407.6265 ANGLE = 3679.7126 DIHED = 5378.3393 1-4 NB = 1750.4884 1-4 EEL = 24392.4692 VDWAALS = 52169.2742 EELEC = -484907.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 346271.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.9289 EKtot = 78206.4132 EPtot = -396235.3421 BOND = 1416.5799 ANGLE = 3735.3190 DIHED = 5416.4112 1-4 NB = 1792.4424 1-4 EEL = 24324.6507 VDWAALS = 52060.8403 EELEC = -484981.5855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 346272.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318028.2800 EKtot = 77723.9087 EPtot = -395752.1886 BOND = 1376.9420 ANGLE = 3767.7259 DIHED = 5417.7026 1-4 NB = 1759.6510 1-4 EEL = 24287.1041 VDWAALS = 52503.5062 EELEC = -484864.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 346273.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.4202 EKtot = 78060.1065 EPtot = -396088.5267 BOND = 1371.2823 ANGLE = 3686.8477 DIHED = 5378.7583 1-4 NB = 1805.4797 1-4 EEL = 24389.0969 VDWAALS = 52346.7424 EELEC = -485066.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 346274.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318028.7900 EKtot = 78293.2350 EPtot = -396322.0250 BOND = 1419.0181 ANGLE = 3771.8260 DIHED = 5412.8449 1-4 NB = 1772.4732 1-4 EEL = 24270.9344 VDWAALS = 52495.1818 EELEC = -485464.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 346275.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318029.4121 EKtot = 78505.8560 EPtot = -396535.2681 BOND = 1373.1124 ANGLE = 3666.1028 DIHED = 5395.7500 1-4 NB = 1826.7233 1-4 EEL = 24433.4962 VDWAALS = 52687.9745 EELEC = -485918.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 346276.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318029.7808 EKtot = 78298.5666 EPtot = -396328.3474 BOND = 1404.6390 ANGLE = 3749.7733 DIHED = 5369.5857 1-4 NB = 1758.1033 1-4 EEL = 24341.3040 VDWAALS = 51860.1456 EELEC = -484811.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 346277.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318027.7178 EKtot = 78336.6975 EPtot = -396364.4154 BOND = 1402.3577 ANGLE = 3733.0364 DIHED = 5373.9384 1-4 NB = 1792.2320 1-4 EEL = 24346.6131 VDWAALS = 52927.0677 EELEC = -485939.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 346278.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318027.8196 EKtot = 78432.8503 EPtot = -396460.6698 BOND = 1350.6546 ANGLE = 3754.2830 DIHED = 5409.8624 1-4 NB = 1784.8939 1-4 EEL = 24347.1716 VDWAALS = 52755.9441 EELEC = -485863.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 346279.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318029.0421 EKtot = 78294.1772 EPtot = -396323.2193 BOND = 1441.3606 ANGLE = 3696.7532 DIHED = 5409.8654 1-4 NB = 1752.4260 1-4 EEL = 24325.4135 VDWAALS = 52584.8941 EELEC = -485533.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 346280.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318030.3880 EKtot = 78287.2433 EPtot = -396317.6314 BOND = 1432.3193 ANGLE = 3671.8655 DIHED = 5419.2160 1-4 NB = 1753.9633 1-4 EEL = 24348.9759 VDWAALS = 52703.6908 EELEC = -485647.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 346281.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318029.7180 EKtot = 78220.4333 EPtot = -396250.1512 BOND = 1392.6393 ANGLE = 3726.8097 DIHED = 5412.8421 1-4 NB = 1782.9060 1-4 EEL = 24237.2282 VDWAALS = 52726.3165 EELEC = -485528.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 346282.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318030.0453 EKtot = 78344.3928 EPtot = -396374.4381 BOND = 1394.9479 ANGLE = 3653.6789 DIHED = 5378.7036 1-4 NB = 1804.4625 1-4 EEL = 24415.2549 VDWAALS = 52796.7400 EELEC = -485818.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 346283.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318028.7579 EKtot = 78160.5461 EPtot = -396189.3040 BOND = 1379.2607 ANGLE = 3731.1716 DIHED = 5381.2690 1-4 NB = 1783.6275 1-4 EEL = 24355.8382 VDWAALS = 52408.9445 EELEC = -485229.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 346284.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318031.0991 EKtot = 78356.1669 EPtot = -396387.2659 BOND = 1390.7236 ANGLE = 3675.3394 DIHED = 5409.3468 1-4 NB = 1805.9699 1-4 EEL = 24368.0501 VDWAALS = 52225.7521 EELEC = -485262.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 346285.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318030.4691 EKtot = 78342.7304 EPtot = -396373.1995 BOND = 1429.4701 ANGLE = 3614.0467 DIHED = 5395.5723 1-4 NB = 1801.6563 1-4 EEL = 24374.3771 VDWAALS = 52792.4889 EELEC = -485780.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 346286.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318029.4252 EKtot = 78250.6310 EPtot = -396280.0562 BOND = 1405.5117 ANGLE = 3656.1238 DIHED = 5420.5254 1-4 NB = 1797.7981 1-4 EEL = 24346.8107 VDWAALS = 52717.4941 EELEC = -485624.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 346287.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318029.3321 EKtot = 78074.0911 EPtot = -396103.4232 BOND = 1390.9979 ANGLE = 3711.2047 DIHED = 5424.0520 1-4 NB = 1778.9460 1-4 EEL = 24300.5195 VDWAALS = 52640.8542 EELEC = -485349.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 346288.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318030.1808 EKtot = 78379.9221 EPtot = -396410.1029 BOND = 1399.9402 ANGLE = 3627.0186 DIHED = 5435.5020 1-4 NB = 1765.4090 1-4 EEL = 24393.5544 VDWAALS = 52548.2098 EELEC = -485579.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 346289.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318030.4789 EKtot = 77969.5079 EPtot = -395999.9868 BOND = 1369.7206 ANGLE = 3743.1084 DIHED = 5388.0880 1-4 NB = 1788.3587 1-4 EEL = 24413.0510 VDWAALS = 52098.4438 EELEC = -484800.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 346290.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318029.5991 EKtot = 77948.3443 EPtot = -395977.9434 BOND = 1410.6330 ANGLE = 3758.9874 DIHED = 5383.0166 1-4 NB = 1796.1010 1-4 EEL = 24297.4272 VDWAALS = 52647.6732 EELEC = -485271.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 346291.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318028.6861 EKtot = 78038.2101 EPtot = -396066.8962 BOND = 1377.7442 ANGLE = 3730.4872 DIHED = 5366.3578 1-4 NB = 1784.4422 1-4 EEL = 24393.9658 VDWAALS = 52192.9605 EELEC = -484912.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 346292.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318030.8086 EKtot = 77972.5682 EPtot = -396003.3768 BOND = 1420.9627 ANGLE = 3687.0599 DIHED = 5438.0788 1-4 NB = 1796.1535 1-4 EEL = 24375.4997 VDWAALS = 52357.9260 EELEC = -485079.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 346293.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318029.3388 EKtot = 78151.8940 EPtot = -396181.2328 BOND = 1385.2253 ANGLE = 3699.1889 DIHED = 5431.0610 1-4 NB = 1765.0470 1-4 EEL = 24305.1011 VDWAALS = 51970.9289 EELEC = -484737.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 346294.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318028.6632 EKtot = 78325.1867 EPtot = -396353.8499 BOND = 1371.1632 ANGLE = 3718.6901 DIHED = 5392.1708 1-4 NB = 1773.9369 1-4 EEL = 24371.6230 VDWAALS = 52552.1369 EELEC = -485533.5708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 346295.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.9334 EKtot = 78064.8104 EPtot = -396093.7438 BOND = 1407.1907 ANGLE = 3704.3177 DIHED = 5425.7664 1-4 NB = 1766.8550 1-4 EEL = 24356.0106 VDWAALS = 51785.7812 EELEC = -484539.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 346296.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318030.3491 EKtot = 78089.8055 EPtot = -396120.1546 BOND = 1372.5275 ANGLE = 3650.5837 DIHED = 5399.6846 1-4 NB = 1771.4762 1-4 EEL = 24334.5915 VDWAALS = 52611.6596 EELEC = -485260.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 346297.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318029.2945 EKtot = 78353.9624 EPtot = -396383.2569 BOND = 1381.1969 ANGLE = 3756.1082 DIHED = 5367.9024 1-4 NB = 1779.0741 1-4 EEL = 24396.3894 VDWAALS = 52738.0418 EELEC = -485801.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 346298.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318028.6711 EKtot = 78083.5849 EPtot = -396112.2560 BOND = 1418.0312 ANGLE = 3740.1200 DIHED = 5362.7835 1-4 NB = 1797.9166 1-4 EEL = 24320.4126 VDWAALS = 52484.1078 EELEC = -485235.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 346299.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318029.1183 EKtot = 78206.6300 EPtot = -396235.7483 BOND = 1363.5121 ANGLE = 3722.9046 DIHED = 5433.1818 1-4 NB = 1797.0850 1-4 EEL = 24381.2209 VDWAALS = 52602.3199 EELEC = -485535.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 346300.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318029.5986 EKtot = 78170.8549 EPtot = -396200.4535 BOND = 1439.4471 ANGLE = 3683.9508 DIHED = 5368.7557 1-4 NB = 1783.4030 1-4 EEL = 24303.4244 VDWAALS = 52203.4009 EELEC = -484982.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 346301.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318030.7376 EKtot = 78141.0597 EPtot = -396171.7973 BOND = 1384.7032 ANGLE = 3789.3323 DIHED = 5398.5511 1-4 NB = 1790.6385 1-4 EEL = 24362.5476 VDWAALS = 52196.7862 EELEC = -485094.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 346302.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318030.0143 EKtot = 78191.2528 EPtot = -396221.2671 BOND = 1342.4928 ANGLE = 3769.2708 DIHED = 5364.5692 1-4 NB = 1796.9865 1-4 EEL = 24360.6404 VDWAALS = 51918.3005 EELEC = -484773.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 346303.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.9452 EKtot = 78139.9738 EPtot = -396168.9191 BOND = 1368.6755 ANGLE = 3692.9006 DIHED = 5434.9133 1-4 NB = 1799.3647 1-4 EEL = 24396.1143 VDWAALS = 52965.3892 EELEC = -485826.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 346304.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318029.5878 EKtot = 78187.9668 EPtot = -396217.5546 BOND = 1328.5443 ANGLE = 3732.3968 DIHED = 5406.5144 1-4 NB = 1781.2169 1-4 EEL = 24394.5865 VDWAALS = 52815.5717 EELEC = -485676.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 346305.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318029.4330 EKtot = 78112.5834 EPtot = -396142.0164 BOND = 1400.5718 ANGLE = 3623.9293 DIHED = 5404.6364 1-4 NB = 1781.8407 1-4 EEL = 24324.5706 VDWAALS = 52410.8294 EELEC = -485088.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 346306.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318027.1199 EKtot = 77973.3297 EPtot = -396000.4496 BOND = 1398.1746 ANGLE = 3690.6189 DIHED = 5359.3115 1-4 NB = 1790.8979 1-4 EEL = 24238.5705 VDWAALS = 52926.1464 EELEC = -485404.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 346307.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318028.9255 EKtot = 77973.5561 EPtot = -396002.4816 BOND = 1351.5170 ANGLE = 3682.2797 DIHED = 5411.3621 1-4 NB = 1800.7188 1-4 EEL = 24366.8451 VDWAALS = 52277.6742 EELEC = -484892.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 346308.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.5140 EKtot = 78204.6273 EPtot = -396233.1413 BOND = 1359.2847 ANGLE = 3701.4736 DIHED = 5347.2269 1-4 NB = 1809.9227 1-4 EEL = 24373.1911 VDWAALS = 51814.3430 EELEC = -484638.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 346309.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318029.2903 EKtot = 78173.4385 EPtot = -396202.7288 BOND = 1402.2427 ANGLE = 3708.5945 DIHED = 5374.9682 1-4 NB = 1804.4263 1-4 EEL = 24355.4394 VDWAALS = 52741.9138 EELEC = -485590.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 346310.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318027.8382 EKtot = 77933.9644 EPtot = -395961.8026 BOND = 1434.8009 ANGLE = 3791.5259 DIHED = 5441.1961 1-4 NB = 1761.2617 1-4 EEL = 24251.1469 VDWAALS = 52561.9596 EELEC = -485203.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 346311.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318029.5608 EKtot = 77989.5386 EPtot = -396019.0993 BOND = 1402.3107 ANGLE = 3723.2373 DIHED = 5400.1313 1-4 NB = 1782.2837 1-4 EEL = 24308.5926 VDWAALS = 52295.9991 EELEC = -484931.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 346312.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318030.9824 EKtot = 78115.8181 EPtot = -396146.8006 BOND = 1389.9128 ANGLE = 3696.9163 DIHED = 5460.3556 1-4 NB = 1801.2777 1-4 EEL = 24418.0524 VDWAALS = 52040.9525 EELEC = -484954.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 346313.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318029.5044 EKtot = 78465.8140 EPtot = -396495.3184 BOND = 1394.1363 ANGLE = 3679.0614 DIHED = 5373.4605 1-4 NB = 1791.0563 1-4 EEL = 24409.3498 VDWAALS = 52512.6812 EELEC = -485655.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 346314.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318027.7663 EKtot = 78038.8072 EPtot = -396066.5736 BOND = 1365.3544 ANGLE = 3758.1672 DIHED = 5379.3916 1-4 NB = 1804.8501 1-4 EEL = 24309.2190 VDWAALS = 52637.7445 EELEC = -485321.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 346315.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318029.9783 EKtot = 78050.0947 EPtot = -396080.0729 BOND = 1345.3829 ANGLE = 3697.9905 DIHED = 5404.1174 1-4 NB = 1829.3152 1-4 EEL = 24409.4838 VDWAALS = 52275.8988 EELEC = -485042.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 346316.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318029.4364 EKtot = 78070.5835 EPtot = -396100.0199 BOND = 1386.9323 ANGLE = 3682.8041 DIHED = 5384.7502 1-4 NB = 1790.3871 1-4 EEL = 24347.7811 VDWAALS = 52537.3994 EELEC = -485230.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 346317.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318029.4347 EKtot = 78001.2549 EPtot = -396030.6896 BOND = 1432.5060 ANGLE = 3676.8726 DIHED = 5426.8685 1-4 NB = 1781.7601 1-4 EEL = 24358.7529 VDWAALS = 52385.2494 EELEC = -485092.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 346318.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318030.2576 EKtot = 77999.4934 EPtot = -396029.7509 BOND = 1402.7838 ANGLE = 3722.7087 DIHED = 5427.4713 1-4 NB = 1792.1787 1-4 EEL = 24323.5840 VDWAALS = 52651.8615 EELEC = -485350.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 346319.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318027.5856 EKtot = 78101.7147 EPtot = -396129.3003 BOND = 1384.2251 ANGLE = 3729.4759 DIHED = 5426.9147 1-4 NB = 1781.6120 1-4 EEL = 24345.7205 VDWAALS = 52418.8698 EELEC = -485216.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5616E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 346320.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318027.5246 EKtot = 77963.8064 EPtot = -395991.3310 BOND = 1393.1192 ANGLE = 3815.3167 DIHED = 5394.0272 1-4 NB = 1779.0990 1-4 EEL = 24337.4872 VDWAALS = 52315.7642 EELEC = -485026.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 346321.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318027.3557 EKtot = 78134.4440 EPtot = -396161.7997 BOND = 1389.9751 ANGLE = 3722.2344 DIHED = 5352.2691 1-4 NB = 1788.8505 1-4 EEL = 24386.6433 VDWAALS = 52225.8828 EELEC = -485027.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 346322.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318028.8629 EKtot = 78088.4980 EPtot = -396117.3608 BOND = 1373.2221 ANGLE = 3709.3059 DIHED = 5381.5121 1-4 NB = 1796.7763 1-4 EEL = 24318.2949 VDWAALS = 52563.5430 EELEC = -485260.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 346323.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318028.1411 EKtot = 78284.5806 EPtot = -396312.7217 BOND = 1366.1586 ANGLE = 3666.0682 DIHED = 5395.3587 1-4 NB = 1795.0905 1-4 EEL = 24397.6587 VDWAALS = 52639.5704 EELEC = -485572.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 346324.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318029.4949 EKtot = 78348.8039 EPtot = -396378.2988 BOND = 1436.9893 ANGLE = 3640.6758 DIHED = 5407.2762 1-4 NB = 1775.7582 1-4 EEL = 24337.9422 VDWAALS = 52829.0052 EELEC = -485805.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 346325.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.2825 EKtot = 78140.6179 EPtot = -396168.9003 BOND = 1392.2345 ANGLE = 3665.3922 DIHED = 5421.1586 1-4 NB = 1793.5161 1-4 EEL = 24368.4620 VDWAALS = 52699.8899 EELEC = -485509.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 346326.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.5224 EKtot = 78042.8518 EPtot = -396069.3741 BOND = 1407.4588 ANGLE = 3756.7729 DIHED = 5376.2403 1-4 NB = 1775.7942 1-4 EEL = 24337.9533 VDWAALS = 52793.9936 EELEC = -485517.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 346327.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.6262 EKtot = 78192.4342 EPtot = -396221.0604 BOND = 1412.2618 ANGLE = 3685.4432 DIHED = 5406.8908 1-4 NB = 1797.5009 1-4 EEL = 24387.1408 VDWAALS = 52429.3061 EELEC = -485339.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 346328.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318030.0207 EKtot = 78077.9183 EPtot = -396107.9390 BOND = 1413.6260 ANGLE = 3620.1985 DIHED = 5368.8327 1-4 NB = 1763.4764 1-4 EEL = 24356.7569 VDWAALS = 52067.3591 EELEC = -484698.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 346329.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318029.5850 EKtot = 78252.8890 EPtot = -396282.4740 BOND = 1371.5575 ANGLE = 3731.5688 DIHED = 5366.7961 1-4 NB = 1828.3385 1-4 EEL = 24381.0717 VDWAALS = 52313.3821 EELEC = -485275.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 346330.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318029.6292 EKtot = 78049.5828 EPtot = -396079.2120 BOND = 1427.2319 ANGLE = 3698.7709 DIHED = 5374.0427 1-4 NB = 1795.1148 1-4 EEL = 24352.2213 VDWAALS = 52530.0829 EELEC = -485256.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 346331.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318029.5177 EKtot = 78209.9082 EPtot = -396239.4259 BOND = 1404.5982 ANGLE = 3693.7943 DIHED = 5405.4392 1-4 NB = 1783.6901 1-4 EEL = 24402.7919 VDWAALS = 52458.1048 EELEC = -485387.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3913E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 346332.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318029.7803 EKtot = 78325.7886 EPtot = -396355.5689 BOND = 1387.5782 ANGLE = 3745.2111 DIHED = 5400.2603 1-4 NB = 1779.3107 1-4 EEL = 24317.2351 VDWAALS = 52995.9121 EELEC = -485981.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 346333.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318028.9179 EKtot = 78153.8882 EPtot = -396182.8061 BOND = 1437.4795 ANGLE = 3696.3656 DIHED = 5393.1526 1-4 NB = 1801.0522 1-4 EEL = 24309.7266 VDWAALS = 52387.3617 EELEC = -485207.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 346334.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318028.5537 EKtot = 77955.4530 EPtot = -395984.0067 BOND = 1412.1790 ANGLE = 3727.2552 DIHED = 5400.5129 1-4 NB = 1770.3160 1-4 EEL = 24394.2670 VDWAALS = 52213.8085 EELEC = -484902.3453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 346335.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318029.0568 EKtot = 77969.6811 EPtot = -395998.7379 BOND = 1388.0262 ANGLE = 3689.3733 DIHED = 5446.5898 1-4 NB = 1781.3353 1-4 EEL = 24393.6394 VDWAALS = 52508.1863 EELEC = -485205.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 346336.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318029.5806 EKtot = 77984.7362 EPtot = -396014.3168 BOND = 1422.0021 ANGLE = 3691.7479 DIHED = 5415.9585 1-4 NB = 1812.1047 1-4 EEL = 24325.6791 VDWAALS = 52692.0504 EELEC = -485373.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 346337.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318029.3269 EKtot = 77871.4177 EPtot = -395900.7446 BOND = 1369.6349 ANGLE = 3753.1967 DIHED = 5398.5920 1-4 NB = 1770.5981 1-4 EEL = 24256.1246 VDWAALS = 52174.1151 EELEC = -484623.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 346338.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318029.5918 EKtot = 78120.0327 EPtot = -396149.6245 BOND = 1370.3293 ANGLE = 3778.1332 DIHED = 5363.0349 1-4 NB = 1795.1497 1-4 EEL = 24348.6812 VDWAALS = 52467.4274 EELEC = -485272.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 346339.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318029.6236 EKtot = 78263.6783 EPtot = -396293.3019 BOND = 1362.3710 ANGLE = 3640.3838 DIHED = 5398.8983 1-4 NB = 1794.9032 1-4 EEL = 24411.6145 VDWAALS = 52175.0281 EELEC = -485076.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 346340.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318028.1934 EKtot = 78311.1343 EPtot = -396339.3277 BOND = 1379.6499 ANGLE = 3722.5839 DIHED = 5436.1100 1-4 NB = 1803.6183 1-4 EEL = 24379.6646 VDWAALS = 52465.0864 EELEC = -485526.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 346341.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318028.5199 EKtot = 77955.3534 EPtot = -395983.8733 BOND = 1419.8235 ANGLE = 3704.5626 DIHED = 5397.2839 1-4 NB = 1769.6448 1-4 EEL = 24332.5740 VDWAALS = 52654.6428 EELEC = -485262.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 346342.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318029.2129 EKtot = 78227.5676 EPtot = -396256.7806 BOND = 1390.1431 ANGLE = 3676.9423 DIHED = 5429.3300 1-4 NB = 1811.4810 1-4 EEL = 24420.8405 VDWAALS = 53043.2265 EELEC = -486028.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 346343.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318028.8795 EKtot = 78036.7605 EPtot = -396065.6400 BOND = 1451.5815 ANGLE = 3677.8206 DIHED = 5393.3037 1-4 NB = 1763.0695 1-4 EEL = 24349.2140 VDWAALS = 52298.4198 EELEC = -484999.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 346344.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318028.2133 EKtot = 77917.2901 EPtot = -395945.5035 BOND = 1367.4369 ANGLE = 3826.6952 DIHED = 5410.1486 1-4 NB = 1801.2205 1-4 EEL = 24309.1287 VDWAALS = 52192.8719 EELEC = -484853.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 346345.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318030.5447 EKtot = 78237.2545 EPtot = -396267.7992 BOND = 1397.8369 ANGLE = 3771.6680 DIHED = 5432.7772 1-4 NB = 1770.1905 1-4 EEL = 24271.9578 VDWAALS = 52401.6560 EELEC = -485313.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 346346.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318030.1808 EKtot = 78023.1868 EPtot = -396053.3677 BOND = 1407.9812 ANGLE = 3681.2346 DIHED = 5380.9240 1-4 NB = 1812.0739 1-4 EEL = 24292.1343 VDWAALS = 53020.1599 EELEC = -485647.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 346347.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318029.9391 EKtot = 78275.3519 EPtot = -396305.2910 BOND = 1456.8747 ANGLE = 3723.8078 DIHED = 5394.6266 1-4 NB = 1802.2316 1-4 EEL = 24318.1798 VDWAALS = 52144.9925 EELEC = -485146.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 346348.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318029.6723 EKtot = 78324.4116 EPtot = -396354.0839 BOND = 1402.4414 ANGLE = 3745.0031 DIHED = 5454.2136 1-4 NB = 1793.0770 1-4 EEL = 24386.5992 VDWAALS = 52550.3888 EELEC = -485685.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 346349.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318030.1887 EKtot = 78127.3964 EPtot = -396157.5851 BOND = 1451.3440 ANGLE = 3755.7625 DIHED = 5393.3735 1-4 NB = 1782.4104 1-4 EEL = 24297.9820 VDWAALS = 52526.8000 EELEC = -485365.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 346350.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318029.8157 EKtot = 78235.0988 EPtot = -396264.9144 BOND = 1413.6254 ANGLE = 3774.3587 DIHED = 5424.0482 1-4 NB = 1832.3291 1-4 EEL = 24306.5920 VDWAALS = 52261.3100 EELEC = -485277.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 346351.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318028.6155 EKtot = 78010.6766 EPtot = -396039.2921 BOND = 1429.5265 ANGLE = 3804.4890 DIHED = 5378.4340 1-4 NB = 1774.2690 1-4 EEL = 24312.3165 VDWAALS = 52734.2681 EELEC = -485472.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4054E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 346352.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318029.3008 EKtot = 78188.7150 EPtot = -396218.0158 BOND = 1359.6928 ANGLE = 3792.6847 DIHED = 5384.4405 1-4 NB = 1779.8189 1-4 EEL = 24349.9234 VDWAALS = 52284.8850 EELEC = -485169.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 346353.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318029.1946 EKtot = 78417.8740 EPtot = -396447.0687 BOND = 1360.1275 ANGLE = 3751.3860 DIHED = 5447.6370 1-4 NB = 1791.4062 1-4 EEL = 24375.8843 VDWAALS = 52338.1409 EELEC = -485511.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 346354.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318029.1873 EKtot = 78210.0379 EPtot = -396239.2252 BOND = 1425.2481 ANGLE = 3664.0673 DIHED = 5466.7214 1-4 NB = 1794.1655 1-4 EEL = 24394.0731 VDWAALS = 52104.5824 EELEC = -485088.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 346355.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318028.9760 EKtot = 77956.0192 EPtot = -395984.9953 BOND = 1358.4337 ANGLE = 3748.3778 DIHED = 5445.8373 1-4 NB = 1798.2761 1-4 EEL = 24342.3809 VDWAALS = 52410.5093 EELEC = -485088.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 346356.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -318029.5622 EKtot = 78589.4795 EPtot = -396619.0417 BOND = 1378.4887 ANGLE = 3683.9264 DIHED = 5427.3405 1-4 NB = 1792.4162 1-4 EEL = 24327.1715 VDWAALS = 52637.3370 EELEC = -485865.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 346357.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318028.9508 EKtot = 77861.4565 EPtot = -395890.4073 BOND = 1406.9228 ANGLE = 3748.0068 DIHED = 5426.4416 1-4 NB = 1807.9246 1-4 EEL = 24354.9092 VDWAALS = 52362.4239 EELEC = -484997.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 346358.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318030.7247 EKtot = 78017.6402 EPtot = -396048.3649 BOND = 1405.0927 ANGLE = 3722.2743 DIHED = 5396.2326 1-4 NB = 1751.0148 1-4 EEL = 24319.9634 VDWAALS = 52423.2936 EELEC = -485066.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 346359.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318029.1742 EKtot = 78024.2906 EPtot = -396053.4648 BOND = 1359.5518 ANGLE = 3750.1001 DIHED = 5380.9443 1-4 NB = 1785.0555 1-4 EEL = 24262.7705 VDWAALS = 53029.9372 EELEC = -485621.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 346360.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318029.7673 EKtot = 78508.1357 EPtot = -396537.9029 BOND = 1363.7255 ANGLE = 3668.8386 DIHED = 5398.0545 1-4 NB = 1785.1372 1-4 EEL = 24310.9034 VDWAALS = 52638.6093 EELEC = -485703.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 346361.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318028.7025 EKtot = 78314.0315 EPtot = -396342.7340 BOND = 1398.6385 ANGLE = 3678.7354 DIHED = 5420.1503 1-4 NB = 1774.5991 1-4 EEL = 24381.2751 VDWAALS = 52508.1442 EELEC = -485504.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 346362.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318027.7942 EKtot = 78373.7674 EPtot = -396401.5616 BOND = 1411.6259 ANGLE = 3664.8877 DIHED = 5386.8128 1-4 NB = 1782.8798 1-4 EEL = 24380.5598 VDWAALS = 52259.9781 EELEC = -485288.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 346363.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318028.4294 EKtot = 78016.0112 EPtot = -396044.4406 BOND = 1399.4678 ANGLE = 3686.8824 DIHED = 5362.4828 1-4 NB = 1788.8013 1-4 EEL = 24387.7683 VDWAALS = 52075.8726 EELEC = -484745.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 346364.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318029.2193 EKtot = 78125.9300 EPtot = -396155.1492 BOND = 1396.1745 ANGLE = 3744.1285 DIHED = 5440.2744 1-4 NB = 1785.9893 1-4 EEL = 24345.9223 VDWAALS = 52691.4971 EELEC = -485559.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 346365.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318027.8412 EKtot = 78067.6736 EPtot = -396095.5148 BOND = 1366.3390 ANGLE = 3741.6064 DIHED = 5383.7129 1-4 NB = 1821.3047 1-4 EEL = 24336.8172 VDWAALS = 52403.1172 EELEC = -485148.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 346366.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318027.3203 EKtot = 78093.1747 EPtot = -396120.4950 BOND = 1401.0725 ANGLE = 3705.2059 DIHED = 5459.7252 1-4 NB = 1795.3260 1-4 EEL = 24298.6461 VDWAALS = 52890.8649 EELEC = -485671.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 346367.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318027.8630 EKtot = 78414.8223 EPtot = -396442.6853 BOND = 1394.2931 ANGLE = 3664.5449 DIHED = 5365.5383 1-4 NB = 1802.5455 1-4 EEL = 24367.2872 VDWAALS = 52067.4933 EELEC = -485104.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 346368.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318028.7411 EKtot = 78042.0200 EPtot = -396070.7611 BOND = 1416.7149 ANGLE = 3659.7260 DIHED = 5380.1268 1-4 NB = 1784.0624 1-4 EEL = 24271.3128 VDWAALS = 52834.9946 EELEC = -485417.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 346369.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318028.4734 EKtot = 78507.0256 EPtot = -396535.4991 BOND = 1368.3010 ANGLE = 3705.8692 DIHED = 5408.9230 1-4 NB = 1788.2473 1-4 EEL = 24362.8482 VDWAALS = 52451.6198 EELEC = -485621.3076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 346370.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318028.9226 EKtot = 77963.7623 EPtot = -395992.6850 BOND = 1350.7140 ANGLE = 3689.3017 DIHED = 5435.4599 1-4 NB = 1789.8629 1-4 EEL = 24371.5656 VDWAALS = 52599.1625 EELEC = -485228.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 346371.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318029.0820 EKtot = 78154.8276 EPtot = -396183.9096 BOND = 1390.5320 ANGLE = 3699.3945 DIHED = 5381.5160 1-4 NB = 1800.3239 1-4 EEL = 24318.6730 VDWAALS = 52655.4032 EELEC = -485429.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 346372.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318028.0566 EKtot = 77968.6832 EPtot = -395996.7398 BOND = 1414.2507 ANGLE = 3708.2760 DIHED = 5425.2035 1-4 NB = 1791.4636 1-4 EEL = 24367.8526 VDWAALS = 52302.6762 EELEC = -485006.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 346373.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318027.8914 EKtot = 77904.1934 EPtot = -395932.0848 BOND = 1413.7989 ANGLE = 3699.3583 DIHED = 5403.0412 1-4 NB = 1758.9221 1-4 EEL = 24264.8206 VDWAALS = 52385.9243 EELEC = -484857.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 346374.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318029.0881 EKtot = 78055.9205 EPtot = -396085.0086 BOND = 1429.6347 ANGLE = 3690.4631 DIHED = 5411.0187 1-4 NB = 1805.0765 1-4 EEL = 24402.7654 VDWAALS = 52698.1886 EELEC = -485522.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 346375.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318028.8170 EKtot = 78093.5493 EPtot = -396122.3663 BOND = 1412.5220 ANGLE = 3629.4204 DIHED = 5411.1253 1-4 NB = 1807.9166 1-4 EEL = 24339.9514 VDWAALS = 52612.3353 EELEC = -485335.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 346376.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318029.3240 EKtot = 78131.0832 EPtot = -396160.4073 BOND = 1407.6885 ANGLE = 3668.2973 DIHED = 5354.2399 1-4 NB = 1798.8497 1-4 EEL = 24344.0127 VDWAALS = 52432.1230 EELEC = -485165.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5436E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 346377.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.2121 EKtot = 78060.4771 EPtot = -396088.6892 BOND = 1358.3282 ANGLE = 3673.0320 DIHED = 5418.0314 1-4 NB = 1786.0484 1-4 EEL = 24405.9123 VDWAALS = 52338.7115 EELEC = -485068.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 346378.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318029.4554 EKtot = 78233.8476 EPtot = -396263.3030 BOND = 1347.7035 ANGLE = 3702.8514 DIHED = 5399.4710 1-4 NB = 1808.2082 1-4 EEL = 24286.7988 VDWAALS = 52433.7676 EELEC = -485242.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 346379.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318030.1765 EKtot = 78431.8204 EPtot = -396461.9969 BOND = 1397.6634 ANGLE = 3681.3005 DIHED = 5408.0277 1-4 NB = 1793.5348 1-4 EEL = 24356.2199 VDWAALS = 51975.4901 EELEC = -485074.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 346380.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318029.0501 EKtot = 78061.5681 EPtot = -396090.6182 BOND = 1311.1349 ANGLE = 3768.9614 DIHED = 5401.5840 1-4 NB = 1793.1678 1-4 EEL = 24387.8891 VDWAALS = 52201.4388 EELEC = -484954.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 346381.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318029.3890 EKtot = 78506.6361 EPtot = -396536.0251 BOND = 1381.2601 ANGLE = 3715.1539 DIHED = 5421.8453 1-4 NB = 1814.2478 1-4 EEL = 24393.0774 VDWAALS = 53006.2572 EELEC = -486267.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 346382.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318028.7742 EKtot = 77899.2718 EPtot = -395928.0461 BOND = 1420.2613 ANGLE = 3631.8068 DIHED = 5391.1526 1-4 NB = 1775.4061 1-4 EEL = 24347.8603 VDWAALS = 52510.1767 EELEC = -485004.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 346383.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318028.2381 EKtot = 77996.8248 EPtot = -396025.0630 BOND = 1297.9619 ANGLE = 3721.1499 DIHED = 5404.8103 1-4 NB = 1775.3869 1-4 EEL = 24336.6714 VDWAALS = 52597.2420 EELEC = -485158.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 346384.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318029.0113 EKtot = 78294.6812 EPtot = -396323.6925 BOND = 1380.4899 ANGLE = 3592.2590 DIHED = 5412.2491 1-4 NB = 1787.3377 1-4 EEL = 24350.6944 VDWAALS = 52216.6366 EELEC = -485063.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 346385.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318028.9667 EKtot = 78336.7529 EPtot = -396365.7197 BOND = 1345.5962 ANGLE = 3747.6404 DIHED = 5412.2257 1-4 NB = 1776.6550 1-4 EEL = 24350.7906 VDWAALS = 53252.5757 EELEC = -486251.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 346386.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.7221 EKtot = 78150.8012 EPtot = -396178.5234 BOND = 1349.4586 ANGLE = 3686.9967 DIHED = 5402.8644 1-4 NB = 1788.9865 1-4 EEL = 24380.8605 VDWAALS = 52340.1144 EELEC = -485127.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 346387.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.7273 EKtot = 78079.5166 EPtot = -396108.2439 BOND = 1335.9887 ANGLE = 3692.7495 DIHED = 5365.0489 1-4 NB = 1800.6211 1-4 EEL = 24354.4787 VDWAALS = 53062.7939 EELEC = -485719.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 346388.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318028.9243 EKtot = 78326.3738 EPtot = -396355.2981 BOND = 1360.7433 ANGLE = 3646.6903 DIHED = 5388.5657 1-4 NB = 1794.1935 1-4 EEL = 24357.0995 VDWAALS = 52965.7802 EELEC = -485868.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 346389.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318028.0096 EKtot = 78114.3954 EPtot = -396142.4050 BOND = 1404.8488 ANGLE = 3724.3089 DIHED = 5348.6940 1-4 NB = 1797.1543 1-4 EEL = 24339.3024 VDWAALS = 52463.3503 EELEC = -485220.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 346390.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318029.0889 EKtot = 78282.4461 EPtot = -396311.5350 BOND = 1341.7075 ANGLE = 3692.9714 DIHED = 5392.3671 1-4 NB = 1794.0947 1-4 EEL = 24389.2829 VDWAALS = 52869.9295 EELEC = -485791.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 346391.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318028.9505 EKtot = 78147.6770 EPtot = -396176.6275 BOND = 1361.2535 ANGLE = 3732.4797 DIHED = 5415.6771 1-4 NB = 1799.7863 1-4 EEL = 24367.8015 VDWAALS = 52391.7186 EELEC = -485245.3443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 346392.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318028.2203 EKtot = 78006.4520 EPtot = -396034.6723 BOND = 1361.9056 ANGLE = 3721.5849 DIHED = 5409.4511 1-4 NB = 1773.9510 1-4 EEL = 24332.3783 VDWAALS = 52604.5133 EELEC = -485238.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 346393.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318029.2265 EKtot = 77814.7966 EPtot = -395844.0230 BOND = 1337.2981 ANGLE = 3702.7641 DIHED = 5387.7315 1-4 NB = 1786.4579 1-4 EEL = 24353.4666 VDWAALS = 52496.8660 EELEC = -484908.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 346394.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318028.5022 EKtot = 78016.7091 EPtot = -396045.2113 BOND = 1433.5185 ANGLE = 3623.3584 DIHED = 5373.0071 1-4 NB = 1807.1439 1-4 EEL = 24360.9946 VDWAALS = 52471.8289 EELEC = -485115.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 346395.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.5539 EKtot = 78173.2266 EPtot = -396201.7805 BOND = 1413.5365 ANGLE = 3687.8306 DIHED = 5381.6741 1-4 NB = 1821.5690 1-4 EEL = 24299.4517 VDWAALS = 52004.3442 EELEC = -484810.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 346396.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318029.5937 EKtot = 78179.7286 EPtot = -396209.3224 BOND = 1354.0595 ANGLE = 3650.8989 DIHED = 5395.3772 1-4 NB = 1782.2112 1-4 EEL = 24303.4776 VDWAALS = 52509.2160 EELEC = -485204.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 346397.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318027.5258 EKtot = 78208.6629 EPtot = -396236.1887 BOND = 1383.7433 ANGLE = 3717.1116 DIHED = 5404.9846 1-4 NB = 1778.1542 1-4 EEL = 24340.4516 VDWAALS = 52659.3199 EELEC = -485519.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 346398.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318028.8125 EKtot = 77642.5465 EPtot = -395671.3590 BOND = 1406.9441 ANGLE = 3716.0566 DIHED = 5404.9434 1-4 NB = 1791.9049 1-4 EEL = 24396.4507 VDWAALS = 52508.9316 EELEC = -484896.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 346399.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318029.9113 EKtot = 78336.8492 EPtot = -396366.7605 BOND = 1397.7020 ANGLE = 3731.4145 DIHED = 5409.9155 1-4 NB = 1807.0169 1-4 EEL = 24333.8003 VDWAALS = 52724.2897 EELEC = -485770.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 346400.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318027.8437 EKtot = 78139.6652 EPtot = -396167.5089 BOND = 1397.2479 ANGLE = 3767.0640 DIHED = 5361.0979 1-4 NB = 1788.2451 1-4 EEL = 24374.1517 VDWAALS = 52526.8419 EELEC = -485382.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3055E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 346401.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318029.5131 EKtot = 78295.4517 EPtot = -396324.9648 BOND = 1441.4136 ANGLE = 3672.2080 DIHED = 5408.5748 1-4 NB = 1756.5537 1-4 EEL = 24314.5989 VDWAALS = 52677.4612 EELEC = -485595.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 346402.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318031.1313 EKtot = 78299.7849 EPtot = -396330.9162 BOND = 1401.5265 ANGLE = 3594.9269 DIHED = 5403.6620 1-4 NB = 1812.4972 1-4 EEL = 24383.7049 VDWAALS = 52426.3837 EELEC = -485353.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 346403.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318029.0143 EKtot = 78000.5238 EPtot = -396029.5381 BOND = 1398.4534 ANGLE = 3717.3752 DIHED = 5404.5779 1-4 NB = 1785.3233 1-4 EEL = 24326.2454 VDWAALS = 52579.8825 EELEC = -485241.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 346404.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318029.0682 EKtot = 77900.8221 EPtot = -395929.8903 BOND = 1327.3588 ANGLE = 3720.4752 DIHED = 5384.4404 1-4 NB = 1819.9879 1-4 EEL = 24334.0224 VDWAALS = 52121.6921 EELEC = -484637.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 346405.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318030.1908 EKtot = 78161.5902 EPtot = -396191.7810 BOND = 1409.4418 ANGLE = 3649.3385 DIHED = 5413.2229 1-4 NB = 1788.9063 1-4 EEL = 24319.6797 VDWAALS = 52227.6237 EELEC = -484999.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 346406.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318030.2878 EKtot = 78294.0745 EPtot = -396324.3623 BOND = 1398.1709 ANGLE = 3655.8307 DIHED = 5415.6765 1-4 NB = 1790.9277 1-4 EEL = 24391.3905 VDWAALS = 52664.3369 EELEC = -485640.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 346407.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318029.1565 EKtot = 78190.2193 EPtot = -396219.3758 BOND = 1401.1680 ANGLE = 3664.9462 DIHED = 5407.8037 1-4 NB = 1803.3386 1-4 EEL = 24398.3088 VDWAALS = 52532.9507 EELEC = -485427.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 346408.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.0615 EKtot = 78079.7080 EPtot = -396107.7694 BOND = 1388.3763 ANGLE = 3602.4993 DIHED = 5440.4281 1-4 NB = 1763.9641 1-4 EEL = 24375.9543 VDWAALS = 51847.2000 EELEC = -484526.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 346409.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318028.7833 EKtot = 77978.4021 EPtot = -396007.1853 BOND = 1377.0934 ANGLE = 3664.2062 DIHED = 5358.7305 1-4 NB = 1797.8719 1-4 EEL = 24358.8027 VDWAALS = 52243.7549 EELEC = -484807.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 346410.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318028.8712 EKtot = 78133.5948 EPtot = -396162.4660 BOND = 1363.3226 ANGLE = 3670.0339 DIHED = 5409.1994 1-4 NB = 1796.5085 1-4 EEL = 24392.0981 VDWAALS = 52255.0408 EELEC = -485048.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 346411.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318028.5870 EKtot = 78086.8409 EPtot = -396115.4279 BOND = 1359.4367 ANGLE = 3650.5312 DIHED = 5423.0652 1-4 NB = 1786.1931 1-4 EEL = 24286.3537 VDWAALS = 52250.5414 EELEC = -484871.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 346412.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318028.1566 EKtot = 78101.1366 EPtot = -396129.2933 BOND = 1376.0076 ANGLE = 3641.6362 DIHED = 5380.5642 1-4 NB = 1798.8509 1-4 EEL = 24399.5513 VDWAALS = 52753.3221 EELEC = -485479.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 346413.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.1581 EKtot = 78066.2518 EPtot = -396094.4098 BOND = 1394.5915 ANGLE = 3688.5773 DIHED = 5396.4646 1-4 NB = 1762.0366 1-4 EEL = 24370.5372 VDWAALS = 52744.2090 EELEC = -485450.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 346414.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.7379 EKtot = 78142.3121 EPtot = -396170.0500 BOND = 1400.1208 ANGLE = 3716.7275 DIHED = 5396.1827 1-4 NB = 1794.8830 1-4 EEL = 24387.7804 VDWAALS = 52197.7879 EELEC = -485063.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 346415.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318027.5520 EKtot = 77824.8405 EPtot = -395852.3926 BOND = 1387.4281 ANGLE = 3653.5317 DIHED = 5417.5474 1-4 NB = 1793.1545 1-4 EEL = 24324.3021 VDWAALS = 51908.3257 EELEC = -484336.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 346416.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318027.6344 EKtot = 78048.0353 EPtot = -396075.6697 BOND = 1381.4088 ANGLE = 3648.2400 DIHED = 5435.5887 1-4 NB = 1766.5857 1-4 EEL = 24372.8511 VDWAALS = 52499.9133 EELEC = -485180.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 346417.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318026.2696 EKtot = 77816.7332 EPtot = -395843.0028 BOND = 1353.1212 ANGLE = 3814.7164 DIHED = 5365.4493 1-4 NB = 1784.3432 1-4 EEL = 24384.8181 VDWAALS = 51488.9637 EELEC = -484034.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 346418.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318026.9630 EKtot = 77893.9595 EPtot = -395920.9225 BOND = 1362.4015 ANGLE = 3666.9701 DIHED = 5391.5304 1-4 NB = 1798.6981 1-4 EEL = 24316.7447 VDWAALS = 52092.7626 EELEC = -484550.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 346419.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.1188 EKtot = 78214.0405 EPtot = -396242.1592 BOND = 1400.8982 ANGLE = 3765.5924 DIHED = 5354.9270 1-4 NB = 1775.7242 1-4 EEL = 24380.4500 VDWAALS = 52632.1893 EELEC = -485551.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 346420.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318028.6188 EKtot = 78315.8343 EPtot = -396344.4531 BOND = 1368.4803 ANGLE = 3716.8370 DIHED = 5368.9991 1-4 NB = 1799.9033 1-4 EEL = 24381.6404 VDWAALS = 52838.3191 EELEC = -485818.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 346421.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318027.5027 EKtot = 78001.7156 EPtot = -396029.2183 BOND = 1397.8385 ANGLE = 3666.7327 DIHED = 5352.2584 1-4 NB = 1796.7229 1-4 EEL = 24375.2894 VDWAALS = 52347.6319 EELEC = -484965.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 346422.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318028.9054 EKtot = 78076.0512 EPtot = -396104.9567 BOND = 1430.1763 ANGLE = 3658.0213 DIHED = 5355.6196 1-4 NB = 1771.6420 1-4 EEL = 24359.9399 VDWAALS = 52467.2139 EELEC = -485147.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 346423.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318030.2987 EKtot = 78192.9620 EPtot = -396223.2606 BOND = 1319.3351 ANGLE = 3614.4651 DIHED = 5410.3628 1-4 NB = 1781.3477 1-4 EEL = 24455.1833 VDWAALS = 52501.5282 EELEC = -485305.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 346424.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318028.1178 EKtot = 77854.5313 EPtot = -395882.6490 BOND = 1379.3481 ANGLE = 3708.6769 DIHED = 5373.7369 1-4 NB = 1768.5989 1-4 EEL = 24356.6485 VDWAALS = 52194.9191 EELEC = -484664.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3559E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 346425.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.9221 EKtot = 78066.8679 EPtot = -396095.7900 BOND = 1415.6765 ANGLE = 3723.0555 DIHED = 5379.7142 1-4 NB = 1777.5533 1-4 EEL = 24376.5895 VDWAALS = 53106.6871 EELEC = -485875.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 346426.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318029.4404 EKtot = 78126.6464 EPtot = -396156.0868 BOND = 1389.7899 ANGLE = 3700.3706 DIHED = 5362.2733 1-4 NB = 1753.9247 1-4 EEL = 24347.1485 VDWAALS = 52431.5914 EELEC = -485141.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 346427.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318029.4934 EKtot = 77893.2383 EPtot = -395922.7317 BOND = 1369.9770 ANGLE = 3705.7188 DIHED = 5385.0803 1-4 NB = 1781.2241 1-4 EEL = 24388.5085 VDWAALS = 52083.0397 EELEC = -484636.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 346428.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318028.8367 EKtot = 77942.5415 EPtot = -395971.3782 BOND = 1404.4701 ANGLE = 3683.2610 DIHED = 5404.5411 1-4 NB = 1842.5524 1-4 EEL = 24447.5207 VDWAALS = 52620.7058 EELEC = -485374.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 346429.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318028.6728 EKtot = 78051.6691 EPtot = -396080.3419 BOND = 1357.9331 ANGLE = 3754.0507 DIHED = 5384.9371 1-4 NB = 1807.5158 1-4 EEL = 24435.3776 VDWAALS = 52162.8933 EELEC = -484983.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 346430.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318030.5212 EKtot = 78400.6344 EPtot = -396431.1556 BOND = 1372.3784 ANGLE = 3629.6322 DIHED = 5386.0002 1-4 NB = 1812.2827 1-4 EEL = 24415.8294 VDWAALS = 52348.0946 EELEC = -485395.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 346431.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318027.8127 EKtot = 78265.4422 EPtot = -396293.2549 BOND = 1399.9098 ANGLE = 3755.0728 DIHED = 5408.7860 1-4 NB = 1779.1435 1-4 EEL = 24363.0048 VDWAALS = 52372.9085 EELEC = -485372.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 346432.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318027.3154 EKtot = 77962.7850 EPtot = -395990.1004 BOND = 1411.9564 ANGLE = 3735.1822 DIHED = 5429.4073 1-4 NB = 1797.1929 1-4 EEL = 24350.2791 VDWAALS = 51929.5736 EELEC = -484643.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 346433.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318028.3177 EKtot = 77958.7322 EPtot = -395987.0499 BOND = 1458.1458 ANGLE = 3673.6009 DIHED = 5418.3755 1-4 NB = 1784.7312 1-4 EEL = 24365.3413 VDWAALS = 52347.0594 EELEC = -485034.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 346434.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318029.4876 EKtot = 78148.0732 EPtot = -396177.5608 BOND = 1369.7373 ANGLE = 3695.8800 DIHED = 5426.1585 1-4 NB = 1804.8231 1-4 EEL = 24374.7886 VDWAALS = 52242.3063 EELEC = -485091.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 346435.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318027.6562 EKtot = 77942.5454 EPtot = -395970.2015 BOND = 1399.9479 ANGLE = 3778.6882 DIHED = 5372.9680 1-4 NB = 1772.9408 1-4 EEL = 24314.0154 VDWAALS = 52297.1655 EELEC = -484905.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 346436.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318027.2592 EKtot = 78029.8460 EPtot = -396057.1052 BOND = 1360.9010 ANGLE = 3643.8592 DIHED = 5402.6179 1-4 NB = 1806.7135 1-4 EEL = 24416.8611 VDWAALS = 52231.8962 EELEC = -484919.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 346437.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318027.9315 EKtot = 78210.2268 EPtot = -396238.1583 BOND = 1422.1213 ANGLE = 3645.9230 DIHED = 5367.8667 1-4 NB = 1812.6644 1-4 EEL = 24380.4717 VDWAALS = 52601.7265 EELEC = -485468.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 346438.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318028.7482 EKtot = 78010.4162 EPtot = -396039.1644 BOND = 1421.8917 ANGLE = 3637.6138 DIHED = 5400.9693 1-4 NB = 1799.6684 1-4 EEL = 24399.5049 VDWAALS = 52640.8702 EELEC = -485339.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 346439.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318029.7890 EKtot = 78133.2579 EPtot = -396163.0469 BOND = 1433.7457 ANGLE = 3639.4047 DIHED = 5382.9763 1-4 NB = 1786.6531 1-4 EEL = 24378.3934 VDWAALS = 52173.7648 EELEC = -484957.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 346440.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318028.4005 EKtot = 78001.1600 EPtot = -396029.5605 BOND = 1342.2571 ANGLE = 3653.2957 DIHED = 5466.3448 1-4 NB = 1774.4312 1-4 EEL = 24329.5618 VDWAALS = 52422.7328 EELEC = -485018.1839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 346441.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318029.9209 EKtot = 78136.9359 EPtot = -396166.8568 BOND = 1409.7128 ANGLE = 3708.6368 DIHED = 5437.6278 1-4 NB = 1788.0708 1-4 EEL = 24283.8693 VDWAALS = 52287.9956 EELEC = -485082.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 346442.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.8526 EKtot = 78053.3068 EPtot = -396081.1594 BOND = 1444.2149 ANGLE = 3693.2338 DIHED = 5438.2240 1-4 NB = 1794.8919 1-4 EEL = 24328.2244 VDWAALS = 52704.9999 EELEC = -485484.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 346443.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318029.0347 EKtot = 78239.2045 EPtot = -396268.2392 BOND = 1340.5248 ANGLE = 3734.6784 DIHED = 5389.1181 1-4 NB = 1768.7446 1-4 EEL = 24306.7230 VDWAALS = 52516.1222 EELEC = -485324.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 346444.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318028.8167 EKtot = 78310.9540 EPtot = -396339.7708 BOND = 1424.0951 ANGLE = 3742.8416 DIHED = 5399.2833 1-4 NB = 1800.5614 1-4 EEL = 24375.9488 VDWAALS = 52429.9611 EELEC = -485512.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 346445.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318027.8947 EKtot = 78163.6183 EPtot = -396191.5131 BOND = 1450.6457 ANGLE = 3775.1079 DIHED = 5397.0512 1-4 NB = 1792.6185 1-4 EEL = 24296.7399 VDWAALS = 52218.5371 EELEC = -485122.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 346446.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318027.1686 EKtot = 77982.0444 EPtot = -396009.2130 BOND = 1392.6411 ANGLE = 3724.3245 DIHED = 5379.9091 1-4 NB = 1789.3556 1-4 EEL = 24411.8843 VDWAALS = 52654.2528 EELEC = -485361.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 346447.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318029.8160 EKtot = 78044.5743 EPtot = -396074.3903 BOND = 1394.6566 ANGLE = 3731.3570 DIHED = 5432.7352 1-4 NB = 1775.8325 1-4 EEL = 24397.2537 VDWAALS = 52554.0807 EELEC = -485360.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 346448.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318027.7437 EKtot = 78107.2282 EPtot = -396134.9719 BOND = 1416.4363 ANGLE = 3741.6836 DIHED = 5411.7480 1-4 NB = 1803.0999 1-4 EEL = 24422.8100 VDWAALS = 52475.4952 EELEC = -485406.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 346449.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318029.4014 EKtot = 78019.5985 EPtot = -396048.9998 BOND = 1413.6992 ANGLE = 3762.2218 DIHED = 5424.5137 1-4 NB = 1778.6243 1-4 EEL = 24330.3379 VDWAALS = 51997.0612 EELEC = -484755.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 346450.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318028.5837 EKtot = 78323.9412 EPtot = -396352.5249 BOND = 1406.1124 ANGLE = 3690.1694 DIHED = 5380.0460 1-4 NB = 1786.0920 1-4 EEL = 24402.0006 VDWAALS = 52224.9370 EELEC = -485241.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3329E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 346451.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318028.3930 EKtot = 78245.9711 EPtot = -396274.3642 BOND = 1348.7618 ANGLE = 3791.3938 DIHED = 5420.6718 1-4 NB = 1810.9374 1-4 EEL = 24387.5471 VDWAALS = 52307.3450 EELEC = -485341.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 346452.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318028.2083 EKtot = 78468.2464 EPtot = -396496.4547 BOND = 1423.3371 ANGLE = 3719.4262 DIHED = 5407.9672 1-4 NB = 1773.8410 1-4 EEL = 24353.7067 VDWAALS = 52559.3740 EELEC = -485734.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 346453.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318027.4254 EKtot = 77838.9828 EPtot = -395866.4082 BOND = 1405.7932 ANGLE = 3719.8230 DIHED = 5412.7001 1-4 NB = 1778.3460 1-4 EEL = 24393.7461 VDWAALS = 52632.4347 EELEC = -485209.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 346454.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.7094 EKtot = 78117.6451 EPtot = -396146.3544 BOND = 1404.4148 ANGLE = 3708.4696 DIHED = 5412.9244 1-4 NB = 1804.6018 1-4 EEL = 24360.3356 VDWAALS = 52612.3880 EELEC = -485449.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 346455.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318028.0938 EKtot = 77849.6080 EPtot = -395877.7018 BOND = 1392.2757 ANGLE = 3707.5402 DIHED = 5464.9808 1-4 NB = 1823.4913 1-4 EEL = 24306.7566 VDWAALS = 52819.0222 EELEC = -485391.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 346456.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318028.1408 EKtot = 77844.2769 EPtot = -395872.4176 BOND = 1415.6075 ANGLE = 3707.8117 DIHED = 5388.1639 1-4 NB = 1795.1592 1-4 EEL = 24354.8679 VDWAALS = 52147.5954 EELEC = -484681.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 346457.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318026.8868 EKtot = 78040.9787 EPtot = -396067.8655 BOND = 1403.7965 ANGLE = 3724.3731 DIHED = 5387.6524 1-4 NB = 1772.0239 1-4 EEL = 24346.2123 VDWAALS = 52445.0977 EELEC = -485147.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 346458.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.6778 EKtot = 78072.9233 EPtot = -396100.6011 BOND = 1339.3958 ANGLE = 3773.7543 DIHED = 5428.7513 1-4 NB = 1826.7139 1-4 EEL = 24440.2374 VDWAALS = 52091.2799 EELEC = -485000.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 346459.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318029.0290 EKtot = 78177.4911 EPtot = -396206.5201 BOND = 1414.4584 ANGLE = 3659.3020 DIHED = 5367.4835 1-4 NB = 1803.3734 1-4 EEL = 24424.8700 VDWAALS = 52188.5839 EELEC = -485064.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 346460.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318029.6103 EKtot = 78378.9304 EPtot = -396408.5407 BOND = 1387.5244 ANGLE = 3666.9348 DIHED = 5370.8720 1-4 NB = 1810.1236 1-4 EEL = 24482.1172 VDWAALS = 52174.7039 EELEC = -485300.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 346461.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318028.7512 EKtot = 77931.9053 EPtot = -395960.6566 BOND = 1343.0175 ANGLE = 3693.5930 DIHED = 5403.1134 1-4 NB = 1799.5123 1-4 EEL = 24325.7967 VDWAALS = 52733.0228 EELEC = -485258.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 346462.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.7300 EKtot = 78193.9629 EPtot = -396222.6928 BOND = 1423.8858 ANGLE = 3684.7756 DIHED = 5396.4100 1-4 NB = 1757.5622 1-4 EEL = 24352.2180 VDWAALS = 52650.4758 EELEC = -485488.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 346463.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318028.7653 EKtot = 78295.6786 EPtot = -396324.4440 BOND = 1372.9763 ANGLE = 3716.4979 DIHED = 5433.3904 1-4 NB = 1784.8591 1-4 EEL = 24317.9882 VDWAALS = 52464.5554 EELEC = -485414.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 346464.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318028.9142 EKtot = 78127.3090 EPtot = -396156.2232 BOND = 1349.8352 ANGLE = 3761.4206 DIHED = 5413.6152 1-4 NB = 1813.0647 1-4 EEL = 24371.7179 VDWAALS = 52089.5441 EELEC = -484955.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 346465.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318028.5684 EKtot = 78315.1597 EPtot = -396343.7281 BOND = 1403.9511 ANGLE = 3735.8483 DIHED = 5401.5464 1-4 NB = 1772.9941 1-4 EEL = 24371.8378 VDWAALS = 52666.1778 EELEC = -485696.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 346466.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318028.1155 EKtot = 77985.4941 EPtot = -396013.6095 BOND = 1391.1600 ANGLE = 3602.6841 DIHED = 5438.4169 1-4 NB = 1800.3292 1-4 EEL = 24417.2017 VDWAALS = 52776.3944 EELEC = -485439.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 346467.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318029.1742 EKtot = 77998.8166 EPtot = -396027.9908 BOND = 1369.1432 ANGLE = 3715.6682 DIHED = 5409.3399 1-4 NB = 1803.7325 1-4 EEL = 24377.4770 VDWAALS = 52400.8794 EELEC = -485104.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 346468.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318029.7369 EKtot = 77978.2728 EPtot = -396008.0097 BOND = 1319.9768 ANGLE = 3705.2980 DIHED = 5407.2313 1-4 NB = 1807.7965 1-4 EEL = 24435.4429 VDWAALS = 52213.2266 EELEC = -484896.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 346469.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318030.5737 EKtot = 78424.5910 EPtot = -396455.1647 BOND = 1364.3752 ANGLE = 3732.6139 DIHED = 5384.9638 1-4 NB = 1825.4856 1-4 EEL = 24412.1551 VDWAALS = 52163.0863 EELEC = -485337.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 346470.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318027.6735 EKtot = 78133.5256 EPtot = -396161.1991 BOND = 1403.2967 ANGLE = 3707.5807 DIHED = 5415.3351 1-4 NB = 1783.8939 1-4 EEL = 24445.4642 VDWAALS = 52219.6874 EELEC = -485136.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 346471.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318029.1357 EKtot = 78268.6266 EPtot = -396297.7623 BOND = 1391.7963 ANGLE = 3776.6131 DIHED = 5421.2109 1-4 NB = 1766.8498 1-4 EEL = 24323.1952 VDWAALS = 52125.3883 EELEC = -485102.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 346472.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318028.2574 EKtot = 78188.5637 EPtot = -396216.8211 BOND = 1409.0569 ANGLE = 3704.4593 DIHED = 5376.2043 1-4 NB = 1800.9174 1-4 EEL = 24442.5769 VDWAALS = 52840.3496 EELEC = -485790.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 346473.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318027.3610 EKtot = 78279.0313 EPtot = -396306.3923 BOND = 1399.0442 ANGLE = 3773.0832 DIHED = 5397.4154 1-4 NB = 1797.6816 1-4 EEL = 24311.9339 VDWAALS = 52696.3088 EELEC = -485681.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 346474.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.8967 EKtot = 78232.7708 EPtot = -396260.6675 BOND = 1411.4236 ANGLE = 3754.3957 DIHED = 5405.7831 1-4 NB = 1778.2055 1-4 EEL = 24319.6479 VDWAALS = 52447.3105 EELEC = -485377.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 346475.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.7527 EKtot = 78173.0018 EPtot = -396201.7546 BOND = 1365.4608 ANGLE = 3778.1798 DIHED = 5394.8441 1-4 NB = 1816.1297 1-4 EEL = 24331.3124 VDWAALS = 52540.8470 EELEC = -485428.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 346476.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318029.2260 EKtot = 78320.0038 EPtot = -396349.2298 BOND = 1409.8765 ANGLE = 3787.3640 DIHED = 5408.5068 1-4 NB = 1802.4523 1-4 EEL = 24310.9706 VDWAALS = 52807.8708 EELEC = -485876.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 346477.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318029.7855 EKtot = 78120.6857 EPtot = -396150.4712 BOND = 1385.2290 ANGLE = 3687.8436 DIHED = 5401.2688 1-4 NB = 1801.7897 1-4 EEL = 24365.6384 VDWAALS = 52630.1149 EELEC = -485422.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 346478.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318027.7222 EKtot = 77818.5074 EPtot = -395846.2295 BOND = 1406.2042 ANGLE = 3745.4434 DIHED = 5372.3032 1-4 NB = 1776.2388 1-4 EEL = 24349.1520 VDWAALS = 52615.6324 EELEC = -485111.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 346479.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318029.2991 EKtot = 78300.4691 EPtot = -396329.7682 BOND = 1435.0793 ANGLE = 3707.5986 DIHED = 5435.9708 1-4 NB = 1800.9166 1-4 EEL = 24430.5234 VDWAALS = 52222.9313 EELEC = -485362.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 346480.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318028.5002 EKtot = 77907.2184 EPtot = -395935.7186 BOND = 1390.6787 ANGLE = 3778.3583 DIHED = 5405.1329 1-4 NB = 1799.8585 1-4 EEL = 24375.8410 VDWAALS = 52515.8433 EELEC = -485201.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 346481.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318028.7454 EKtot = 78460.6592 EPtot = -396489.4046 BOND = 1421.0583 ANGLE = 3773.4585 DIHED = 5396.9772 1-4 NB = 1793.1214 1-4 EEL = 24293.7984 VDWAALS = 52792.4155 EELEC = -485960.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 346482.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318028.8775 EKtot = 78083.6538 EPtot = -396112.5313 BOND = 1421.0101 ANGLE = 3724.3953 DIHED = 5396.5207 1-4 NB = 1764.5113 1-4 EEL = 24283.7700 VDWAALS = 52126.9726 EELEC = -484829.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 346483.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318029.6923 EKtot = 78234.5125 EPtot = -396264.2047 BOND = 1436.5355 ANGLE = 3716.6883 DIHED = 5386.2624 1-4 NB = 1809.1100 1-4 EEL = 24372.8873 VDWAALS = 52396.2890 EELEC = -485381.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 346484.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.0534 EKtot = 78118.6803 EPtot = -396146.7337 BOND = 1415.0756 ANGLE = 3692.2140 DIHED = 5368.0375 1-4 NB = 1794.3988 1-4 EEL = 24294.7755 VDWAALS = 52735.4017 EELEC = -485446.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 346485.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318029.4921 EKtot = 78333.8159 EPtot = -396363.3080 BOND = 1392.4375 ANGLE = 3701.9191 DIHED = 5411.9129 1-4 NB = 1785.9466 1-4 EEL = 24366.0715 VDWAALS = 52203.9741 EELEC = -485225.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 346486.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318028.2446 EKtot = 78218.7517 EPtot = -396246.9963 BOND = 1463.7931 ANGLE = 3734.1961 DIHED = 5380.3645 1-4 NB = 1798.4404 1-4 EEL = 24324.4617 VDWAALS = 52639.5781 EELEC = -485587.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 346487.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318029.1760 EKtot = 78182.5625 EPtot = -396211.7385 BOND = 1373.3460 ANGLE = 3693.2923 DIHED = 5384.9469 1-4 NB = 1821.1638 1-4 EEL = 24381.1351 VDWAALS = 52193.3902 EELEC = -485059.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 346488.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318029.8017 EKtot = 78119.6802 EPtot = -396149.4819 BOND = 1375.8138 ANGLE = 3763.2114 DIHED = 5399.9953 1-4 NB = 1790.8431 1-4 EEL = 24338.8340 VDWAALS = 52578.4600 EELEC = -485396.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 346489.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318029.9331 EKtot = 78330.3382 EPtot = -396360.2714 BOND = 1429.1810 ANGLE = 3672.2297 DIHED = 5395.1586 1-4 NB = 1792.2025 1-4 EEL = 24339.8023 VDWAALS = 52107.6453 EELEC = -485096.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 346490.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318029.0234 EKtot = 78076.1019 EPtot = -396105.1253 BOND = 1406.6392 ANGLE = 3705.6529 DIHED = 5409.9537 1-4 NB = 1811.7343 1-4 EEL = 24403.6450 VDWAALS = 52255.3411 EELEC = -485098.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 346491.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.9367 EKtot = 78116.6272 EPtot = -396145.5639 BOND = 1391.2665 ANGLE = 3685.3824 DIHED = 5383.8603 1-4 NB = 1788.4165 1-4 EEL = 24356.6652 VDWAALS = 52023.5053 EELEC = -484774.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 346492.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318028.9615 EKtot = 78373.4761 EPtot = -396402.4376 BOND = 1388.9156 ANGLE = 3723.3557 DIHED = 5419.8270 1-4 NB = 1794.0390 1-4 EEL = 24343.7352 VDWAALS = 52337.1029 EELEC = -485409.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 346493.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318029.0406 EKtot = 78045.6523 EPtot = -396074.6929 BOND = 1389.1261 ANGLE = 3679.4258 DIHED = 5406.0909 1-4 NB = 1788.4843 1-4 EEL = 24336.0909 VDWAALS = 52189.9439 EELEC = -484863.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 346494.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318026.8108 EKtot = 77857.8064 EPtot = -395884.6172 BOND = 1417.0578 ANGLE = 3684.5743 DIHED = 5418.0840 1-4 NB = 1792.5723 1-4 EEL = 24396.3380 VDWAALS = 52457.5706 EELEC = -485050.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 346495.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318025.9340 EKtot = 78014.4144 EPtot = -396040.3484 BOND = 1380.5712 ANGLE = 3755.3904 DIHED = 5437.3448 1-4 NB = 1775.4124 1-4 EEL = 24392.3166 VDWAALS = 52192.9268 EELEC = -484974.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5728E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 346496.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318027.9501 EKtot = 78300.6015 EPtot = -396328.5515 BOND = 1354.8341 ANGLE = 3738.9124 DIHED = 5359.7688 1-4 NB = 1779.6746 1-4 EEL = 24341.6186 VDWAALS = 52819.8798 EELEC = -485723.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 346497.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318030.0501 EKtot = 78238.3952 EPtot = -396268.4453 BOND = 1457.8079 ANGLE = 3686.4722 DIHED = 5387.8574 1-4 NB = 1796.4710 1-4 EEL = 24383.3971 VDWAALS = 52637.9353 EELEC = -485618.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 346498.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318028.6079 EKtot = 78032.2304 EPtot = -396060.8384 BOND = 1394.0046 ANGLE = 3753.1016 DIHED = 5415.8313 1-4 NB = 1801.8121 1-4 EEL = 24320.8172 VDWAALS = 52325.2981 EELEC = -485071.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 346499.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318028.0418 EKtot = 78161.5868 EPtot = -396189.6287 BOND = 1449.0964 ANGLE = 3806.6590 DIHED = 5410.1430 1-4 NB = 1795.2506 1-4 EEL = 24316.9784 VDWAALS = 52926.7438 EELEC = -485894.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 346500.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318029.2644 EKtot = 78064.8724 EPtot = -396094.1367 BOND = 1400.4350 ANGLE = 3783.9263 DIHED = 5352.6017 1-4 NB = 1793.1095 1-4 EEL = 24410.3145 VDWAALS = 51990.2063 EELEC = -484824.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 346501.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318029.0494 EKtot = 78188.0012 EPtot = -396217.0506 BOND = 1424.3407 ANGLE = 3707.8929 DIHED = 5379.9647 1-4 NB = 1832.4322 1-4 EEL = 24396.2478 VDWAALS = 52364.0740 EELEC = -485322.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 346502.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318028.6235 EKtot = 78102.9042 EPtot = -396131.5277 BOND = 1445.7910 ANGLE = 3698.8201 DIHED = 5394.7861 1-4 NB = 1776.7236 1-4 EEL = 24347.3263 VDWAALS = 52219.4437 EELEC = -485014.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 346503.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.3618 EKtot = 78079.7163 EPtot = -396108.0780 BOND = 1416.3307 ANGLE = 3672.3591 DIHED = 5398.1562 1-4 NB = 1789.6029 1-4 EEL = 24363.7323 VDWAALS = 52211.6414 EELEC = -484959.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 346504.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318027.7915 EKtot = 78134.3218 EPtot = -396162.1133 BOND = 1386.5992 ANGLE = 3709.3629 DIHED = 5357.9125 1-4 NB = 1815.8374 1-4 EEL = 24331.1922 VDWAALS = 52092.1490 EELEC = -484855.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 346505.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318029.8228 EKtot = 78260.3632 EPtot = -396290.1861 BOND = 1338.2730 ANGLE = 3770.9306 DIHED = 5421.1824 1-4 NB = 1783.1430 1-4 EEL = 24336.7113 VDWAALS = 52809.2423 EELEC = -485749.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 346506.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.5944 EKtot = 78173.1564 EPtot = -396201.7508 BOND = 1422.8256 ANGLE = 3742.2530 DIHED = 5401.3718 1-4 NB = 1795.6560 1-4 EEL = 24335.2071 VDWAALS = 51717.9513 EELEC = -484617.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 346507.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318029.2572 EKtot = 78515.3871 EPtot = -396544.6443 BOND = 1434.8056 ANGLE = 3731.9003 DIHED = 5421.6933 1-4 NB = 1777.3792 1-4 EEL = 24360.9612 VDWAALS = 52460.5643 EELEC = -485731.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 346508.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318029.3340 EKtot = 78038.0587 EPtot = -396067.3928 BOND = 1425.9494 ANGLE = 3753.6452 DIHED = 5415.6353 1-4 NB = 1769.4872 1-4 EEL = 24354.9809 VDWAALS = 52208.8857 EELEC = -484995.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 346509.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318030.0167 EKtot = 78339.0331 EPtot = -396369.0498 BOND = 1423.4162 ANGLE = 3662.9228 DIHED = 5380.9789 1-4 NB = 1814.9558 1-4 EEL = 24363.7448 VDWAALS = 52047.5030 EELEC = -485062.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 346510.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318030.0538 EKtot = 78183.4115 EPtot = -396213.4652 BOND = 1412.4744 ANGLE = 3733.4589 DIHED = 5387.5914 1-4 NB = 1809.9205 1-4 EEL = 24332.2294 VDWAALS = 52436.7003 EELEC = -485325.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 346511.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318029.0381 EKtot = 78350.9300 EPtot = -396379.9681 BOND = 1410.4398 ANGLE = 3769.6193 DIHED = 5380.3692 1-4 NB = 1829.3109 1-4 EEL = 24305.1763 VDWAALS = 52520.1485 EELEC = -485595.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 346512.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318030.5774 EKtot = 78229.8757 EPtot = -396260.4531 BOND = 1397.2956 ANGLE = 3695.6404 DIHED = 5409.2734 1-4 NB = 1775.4488 1-4 EEL = 24339.0920 VDWAALS = 52594.2638 EELEC = -485471.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 346513.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318029.9854 EKtot = 78142.8432 EPtot = -396172.8286 BOND = 1409.0420 ANGLE = 3616.7009 DIHED = 5405.3756 1-4 NB = 1815.9279 1-4 EEL = 24442.0970 VDWAALS = 52403.6353 EELEC = -485265.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 346514.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318029.4850 EKtot = 78398.6084 EPtot = -396428.0934 BOND = 1358.9672 ANGLE = 3669.5300 DIHED = 5357.7923 1-4 NB = 1813.8818 1-4 EEL = 24445.7563 VDWAALS = 52014.6787 EELEC = -485088.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 346515.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318030.1830 EKtot = 78341.1351 EPtot = -396371.3182 BOND = 1412.2678 ANGLE = 3600.6203 DIHED = 5412.8743 1-4 NB = 1798.3088 1-4 EEL = 24352.9745 VDWAALS = 52282.1256 EELEC = -485230.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 346516.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318029.8833 EKtot = 78603.1527 EPtot = -396633.0360 BOND = 1424.8802 ANGLE = 3608.0330 DIHED = 5341.2078 1-4 NB = 1792.7675 1-4 EEL = 24415.7561 VDWAALS = 52123.9323 EELEC = -485339.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 346517.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318027.3709 EKtot = 77970.8967 EPtot = -395998.2676 BOND = 1407.3477 ANGLE = 3724.3636 DIHED = 5385.4244 1-4 NB = 1801.5108 1-4 EEL = 24366.6174 VDWAALS = 52910.3807 EELEC = -485593.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 346518.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.2802 EKtot = 78200.1278 EPtot = -396227.4080 BOND = 1398.7043 ANGLE = 3768.9057 DIHED = 5353.0240 1-4 NB = 1799.7810 1-4 EEL = 24344.8910 VDWAALS = 52584.4674 EELEC = -485477.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 346519.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318028.3950 EKtot = 78426.2208 EPtot = -396454.6158 BOND = 1379.2551 ANGLE = 3799.6363 DIHED = 5411.8980 1-4 NB = 1804.8467 1-4 EEL = 24355.2534 VDWAALS = 52847.5510 EELEC = -486053.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 346520.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318028.7674 EKtot = 78337.6450 EPtot = -396366.4124 BOND = 1381.1058 ANGLE = 3749.3416 DIHED = 5391.8503 1-4 NB = 1778.4566 1-4 EEL = 24302.0082 VDWAALS = 52607.7669 EELEC = -485576.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 346521.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.2905 EKtot = 78151.6789 EPtot = -396178.9694 BOND = 1366.9279 ANGLE = 3711.3118 DIHED = 5361.8182 1-4 NB = 1772.6207 1-4 EEL = 24361.9578 VDWAALS = 52097.2016 EELEC = -484850.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 346522.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318028.9984 EKtot = 78403.8609 EPtot = -396432.8593 BOND = 1356.2089 ANGLE = 3708.3810 DIHED = 5398.3202 1-4 NB = 1805.1143 1-4 EEL = 24397.3607 VDWAALS = 52606.0041 EELEC = -485704.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 346523.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318031.5212 EKtot = 78228.9329 EPtot = -396260.4541 BOND = 1382.0086 ANGLE = 3668.7648 DIHED = 5348.4475 1-4 NB = 1793.1439 1-4 EEL = 24340.0253 VDWAALS = 52201.3942 EELEC = -484994.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 346524.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318028.8134 EKtot = 78128.5773 EPtot = -396157.3907 BOND = 1414.1411 ANGLE = 3763.0802 DIHED = 5391.9815 1-4 NB = 1793.1838 1-4 EEL = 24308.6396 VDWAALS = 52744.4605 EELEC = -485572.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 346525.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318029.5667 EKtot = 78312.4248 EPtot = -396341.9916 BOND = 1387.0392 ANGLE = 3730.7625 DIHED = 5393.8902 1-4 NB = 1791.6102 1-4 EEL = 24396.4004 VDWAALS = 52483.8413 EELEC = -485525.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 346526.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318027.2530 EKtot = 78002.3128 EPtot = -396029.5658 BOND = 1418.7251 ANGLE = 3751.7680 DIHED = 5393.2193 1-4 NB = 1798.3756 1-4 EEL = 24348.0737 VDWAALS = 52303.6343 EELEC = -485043.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 346527.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318029.5801 EKtot = 78095.4809 EPtot = -396125.0610 BOND = 1353.8602 ANGLE = 3726.8897 DIHED = 5377.4091 1-4 NB = 1802.8928 1-4 EEL = 24366.9475 VDWAALS = 52562.7918 EELEC = -485315.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 346528.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318028.8037 EKtot = 78062.4165 EPtot = -396091.2203 BOND = 1470.0240 ANGLE = 3716.8466 DIHED = 5409.5821 1-4 NB = 1740.0678 1-4 EEL = 24355.0444 VDWAALS = 52418.0262 EELEC = -485200.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 346529.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318028.0200 EKtot = 77786.4095 EPtot = -395814.4295 BOND = 1464.9427 ANGLE = 3712.4733 DIHED = 5414.5669 1-4 NB = 1781.9696 1-4 EEL = 24318.4992 VDWAALS = 51887.0299 EELEC = -484393.9111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 346530.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318027.4373 EKtot = 77950.7799 EPtot = -395978.2173 BOND = 1453.8896 ANGLE = 3681.2613 DIHED = 5418.4369 1-4 NB = 1808.4238 1-4 EEL = 24411.6459 VDWAALS = 52472.6313 EELEC = -485224.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 346531.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318029.3418 EKtot = 78313.3143 EPtot = -396342.6562 BOND = 1427.1941 ANGLE = 3701.2873 DIHED = 5446.9442 1-4 NB = 1814.0845 1-4 EEL = 24359.9927 VDWAALS = 52642.7186 EELEC = -485734.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 346532.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318026.2101 EKtot = 78014.7664 EPtot = -396040.9766 BOND = 1431.8518 ANGLE = 3764.5187 DIHED = 5431.9180 1-4 NB = 1785.7465 1-4 EEL = 24394.3955 VDWAALS = 52667.4846 EELEC = -485516.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 346533.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318027.6921 EKtot = 78436.7619 EPtot = -396464.4539 BOND = 1439.0703 ANGLE = 3766.2231 DIHED = 5407.2177 1-4 NB = 1778.0012 1-4 EEL = 24360.2833 VDWAALS = 52078.4940 EELEC = -485293.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 346534.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318026.1902 EKtot = 77916.0301 EPtot = -395942.2203 BOND = 1429.4564 ANGLE = 3739.3799 DIHED = 5385.6699 1-4 NB = 1815.7671 1-4 EEL = 24338.2011 VDWAALS = 52142.8792 EELEC = -484793.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6258E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 346535.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318028.0056 EKtot = 77878.7501 EPtot = -395906.7557 BOND = 1426.4251 ANGLE = 3697.6661 DIHED = 5403.9225 1-4 NB = 1826.5075 1-4 EEL = 24305.9504 VDWAALS = 52977.5364 EELEC = -485544.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 346536.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318028.6283 EKtot = 78023.9241 EPtot = -396052.5524 BOND = 1398.7308 ANGLE = 3736.2042 DIHED = 5372.6399 1-4 NB = 1811.6254 1-4 EEL = 24346.8568 VDWAALS = 52544.9997 EELEC = -485263.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 346537.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.9716 EKtot = 78019.1770 EPtot = -396048.1486 BOND = 1396.2858 ANGLE = 3720.5708 DIHED = 5431.8794 1-4 NB = 1787.1421 1-4 EEL = 24359.2410 VDWAALS = 52122.7397 EELEC = -484866.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 346538.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318029.7678 EKtot = 78410.0365 EPtot = -396439.8043 BOND = 1422.6792 ANGLE = 3643.1384 DIHED = 5411.9523 1-4 NB = 1820.4694 1-4 EEL = 24409.7234 VDWAALS = 52461.1092 EELEC = -485608.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7520E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 346539.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318026.9761 EKtot = 77834.5788 EPtot = -395861.5549 BOND = 1345.2594 ANGLE = 3777.9474 DIHED = 5427.9913 1-4 NB = 1787.4848 1-4 EEL = 24336.1906 VDWAALS = 52590.9475 EELEC = -485127.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 346540.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318028.6200 EKtot = 78411.6843 EPtot = -396440.3044 BOND = 1360.0847 ANGLE = 3694.1269 DIHED = 5410.8992 1-4 NB = 1779.6873 1-4 EEL = 24342.4174 VDWAALS = 51810.8196 EELEC = -484838.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 346541.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.9979 EKtot = 78150.9454 EPtot = -396178.9433 BOND = 1407.0255 ANGLE = 3664.3066 DIHED = 5403.7399 1-4 NB = 1802.6205 1-4 EEL = 24329.7834 VDWAALS = 52521.8120 EELEC = -485308.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 346542.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318028.1917 EKtot = 77922.7187 EPtot = -395950.9104 BOND = 1446.2173 ANGLE = 3653.6639 DIHED = 5420.6970 1-4 NB = 1761.5879 1-4 EEL = 24359.2844 VDWAALS = 52627.8785 EELEC = -485220.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 346543.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318028.6929 EKtot = 78040.6373 EPtot = -396069.3302 BOND = 1413.7432 ANGLE = 3676.1085 DIHED = 5392.6450 1-4 NB = 1794.3369 1-4 EEL = 24382.5204 VDWAALS = 52251.6625 EELEC = -484980.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 346544.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318026.9740 EKtot = 78172.1858 EPtot = -396199.1598 BOND = 1359.8275 ANGLE = 3738.1983 DIHED = 5408.6658 1-4 NB = 1794.6817 1-4 EEL = 24450.0232 VDWAALS = 52383.6047 EELEC = -485334.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 346545.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318027.8808 EKtot = 78176.2229 EPtot = -396204.1037 BOND = 1399.2611 ANGLE = 3606.6598 DIHED = 5398.1443 1-4 NB = 1803.2626 1-4 EEL = 24364.6642 VDWAALS = 52178.1737 EELEC = -484954.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 346546.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318026.2864 EKtot = 78160.5344 EPtot = -396186.8208 BOND = 1426.8075 ANGLE = 3699.3270 DIHED = 5412.2705 1-4 NB = 1770.3867 1-4 EEL = 24342.2928 VDWAALS = 52779.7872 EELEC = -485617.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 346547.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318028.8727 EKtot = 78515.2103 EPtot = -396544.0830 BOND = 1357.4504 ANGLE = 3630.1979 DIHED = 5356.9004 1-4 NB = 1783.0321 1-4 EEL = 24379.7150 VDWAALS = 52495.5757 EELEC = -485546.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 346548.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318028.8403 EKtot = 78300.7400 EPtot = -396329.5803 BOND = 1406.6661 ANGLE = 3615.3096 DIHED = 5394.1328 1-4 NB = 1796.4432 1-4 EEL = 24392.3553 VDWAALS = 51899.5905 EELEC = -484834.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 346549.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318028.2711 EKtot = 77849.0578 EPtot = -395877.3289 BOND = 1319.2942 ANGLE = 3664.2527 DIHED = 5394.8054 1-4 NB = 1783.5689 1-4 EEL = 24349.0351 VDWAALS = 52013.5769 EELEC = -484401.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 346550.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318028.0270 EKtot = 78009.5846 EPtot = -396037.6116 BOND = 1369.9163 ANGLE = 3652.2654 DIHED = 5389.2697 1-4 NB = 1800.5573 1-4 EEL = 24370.7927 VDWAALS = 51949.5154 EELEC = -484569.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 346551.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318029.3992 EKtot = 78392.0249 EPtot = -396421.4241 BOND = 1382.4608 ANGLE = 3705.8080 DIHED = 5385.3142 1-4 NB = 1771.9293 1-4 EEL = 24332.2257 VDWAALS = 51941.1070 EELEC = -484940.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 346552.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318027.4990 EKtot = 78261.4540 EPtot = -396288.9529 BOND = 1357.7945 ANGLE = 3716.2411 DIHED = 5387.5971 1-4 NB = 1762.9333 1-4 EEL = 24292.1863 VDWAALS = 52788.1317 EELEC = -485593.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 346553.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318028.2041 EKtot = 78224.8578 EPtot = -396253.0619 BOND = 1453.1563 ANGLE = 3626.1760 DIHED = 5419.6395 1-4 NB = 1775.3560 1-4 EEL = 24326.5949 VDWAALS = 52918.5575 EELEC = -485772.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 346554.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318028.9396 EKtot = 77688.5092 EPtot = -395717.4489 BOND = 1406.4640 ANGLE = 3724.1299 DIHED = 5402.3358 1-4 NB = 1756.8006 1-4 EEL = 24260.2809 VDWAALS = 52012.5951 EELEC = -484280.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 346555.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318029.2829 EKtot = 78207.9780 EPtot = -396237.2609 BOND = 1401.8250 ANGLE = 3664.8964 DIHED = 5418.6514 1-4 NB = 1786.4659 1-4 EEL = 24348.9113 VDWAALS = 52460.6427 EELEC = -485318.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 346556.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318030.0431 EKtot = 78211.8791 EPtot = -396241.9221 BOND = 1409.7435 ANGLE = 3650.6409 DIHED = 5414.9550 1-4 NB = 1800.0884 1-4 EEL = 24346.8805 VDWAALS = 52921.3197 EELEC = -485785.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 346557.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318027.2850 EKtot = 77779.4635 EPtot = -395806.7485 BOND = 1411.9990 ANGLE = 3684.3514 DIHED = 5361.3022 1-4 NB = 1807.8492 1-4 EEL = 24375.3072 VDWAALS = 52036.8285 EELEC = -484484.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 346558.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318027.8793 EKtot = 77788.0441 EPtot = -395815.9234 BOND = 1366.8646 ANGLE = 3746.5801 DIHED = 5373.7543 1-4 NB = 1805.1683 1-4 EEL = 24317.5216 VDWAALS = 52119.3597 EELEC = -484545.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 346559.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318030.1060 EKtot = 78184.5401 EPtot = -396214.6461 BOND = 1368.6734 ANGLE = 3728.0805 DIHED = 5380.3160 1-4 NB = 1797.0021 1-4 EEL = 24360.2773 VDWAALS = 52292.9238 EELEC = -485141.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 346560.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318029.1194 EKtot = 78397.3541 EPtot = -396426.4734 BOND = 1385.7194 ANGLE = 3716.8468 DIHED = 5413.6642 1-4 NB = 1799.2483 1-4 EEL = 24319.5589 VDWAALS = 51959.9340 EELEC = -485021.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 346561.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318028.8047 EKtot = 77881.8998 EPtot = -395910.7045 BOND = 1422.0324 ANGLE = 3668.1767 DIHED = 5413.4115 1-4 NB = 1817.1446 1-4 EEL = 24342.4463 VDWAALS = 52207.9393 EELEC = -484781.8552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 346562.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318029.7619 EKtot = 78340.1895 EPtot = -396369.9514 BOND = 1412.4639 ANGLE = 3674.9862 DIHED = 5384.5835 1-4 NB = 1792.0526 1-4 EEL = 24368.6103 VDWAALS = 53078.8744 EELEC = -486081.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 346563.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318029.0390 EKtot = 78318.9369 EPtot = -396347.9758 BOND = 1401.8537 ANGLE = 3694.2375 DIHED = 5401.6655 1-4 NB = 1768.6059 1-4 EEL = 24378.3744 VDWAALS = 52915.1139 EELEC = -485907.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 346564.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318028.9435 EKtot = 78271.1686 EPtot = -396300.1121 BOND = 1326.6444 ANGLE = 3658.3466 DIHED = 5405.5225 1-4 NB = 1773.5644 1-4 EEL = 24321.2017 VDWAALS = 52631.5369 EELEC = -485416.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 346565.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318029.9160 EKtot = 78243.5235 EPtot = -396273.4395 BOND = 1408.2182 ANGLE = 3658.1647 DIHED = 5387.5104 1-4 NB = 1777.5717 1-4 EEL = 24362.5667 VDWAALS = 52638.0504 EELEC = -485505.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 346566.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318028.9986 EKtot = 78245.5994 EPtot = -396274.5980 BOND = 1335.9015 ANGLE = 3684.6685 DIHED = 5364.2054 1-4 NB = 1819.7727 1-4 EEL = 24384.0602 VDWAALS = 53156.5952 EELEC = -486019.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 346567.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318032.0903 EKtot = 78459.0047 EPtot = -396491.0949 BOND = 1401.7463 ANGLE = 3610.6311 DIHED = 5353.9736 1-4 NB = 1755.6279 1-4 EEL = 24323.0294 VDWAALS = 51818.0515 EELEC = -484754.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 346568.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.1613 EKtot = 78175.7482 EPtot = -396203.9096 BOND = 1395.5703 ANGLE = 3750.8910 DIHED = 5380.1046 1-4 NB = 1779.9057 1-4 EEL = 24307.3269 VDWAALS = 51974.3300 EELEC = -484792.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7645E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 346569.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318030.4361 EKtot = 78155.1357 EPtot = -396185.5718 BOND = 1411.2456 ANGLE = 3734.1059 DIHED = 5403.6213 1-4 NB = 1781.5162 1-4 EEL = 24321.3921 VDWAALS = 52321.6252 EELEC = -485159.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 346570.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318029.3827 EKtot = 78325.7309 EPtot = -396355.1137 BOND = 1370.7276 ANGLE = 3768.6337 DIHED = 5360.3280 1-4 NB = 1780.7286 1-4 EEL = 24279.3207 VDWAALS = 52113.0915 EELEC = -485027.9438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 346571.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318029.9816 EKtot = 77915.6933 EPtot = -395945.6749 BOND = 1413.2672 ANGLE = 3707.7835 DIHED = 5392.9696 1-4 NB = 1790.4326 1-4 EEL = 24317.2786 VDWAALS = 52159.3352 EELEC = -484726.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 346572.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318028.9507 EKtot = 78215.3089 EPtot = -396244.2595 BOND = 1390.7415 ANGLE = 3730.5411 DIHED = 5386.2916 1-4 NB = 1800.0861 1-4 EEL = 24336.5159 VDWAALS = 52495.8871 EELEC = -485384.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 346573.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318029.4314 EKtot = 78117.6279 EPtot = -396147.0593 BOND = 1388.4751 ANGLE = 3719.9563 DIHED = 5377.9171 1-4 NB = 1786.2548 1-4 EEL = 24321.7486 VDWAALS = 51846.7279 EELEC = -484588.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 346574.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318027.9018 EKtot = 78066.1829 EPtot = -396094.0848 BOND = 1382.6921 ANGLE = 3722.2628 DIHED = 5404.7442 1-4 NB = 1812.2535 1-4 EEL = 24386.3015 VDWAALS = 52865.8108 EELEC = -485668.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 346575.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318028.4757 EKtot = 78182.3409 EPtot = -396210.8166 BOND = 1341.5855 ANGLE = 3689.2375 DIHED = 5395.8475 1-4 NB = 1802.0544 1-4 EEL = 24357.9400 VDWAALS = 52680.0301 EELEC = -485477.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 346576.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318029.3191 EKtot = 78365.6228 EPtot = -396394.9419 BOND = 1385.4938 ANGLE = 3711.9530 DIHED = 5435.7939 1-4 NB = 1795.7672 1-4 EEL = 24352.1791 VDWAALS = 52447.5154 EELEC = -485523.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 346577.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318028.5879 EKtot = 77947.6449 EPtot = -395976.2329 BOND = 1446.5013 ANGLE = 3696.3986 DIHED = 5392.4791 1-4 NB = 1774.3962 1-4 EEL = 24285.3672 VDWAALS = 52165.0070 EELEC = -484736.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 346578.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318030.9161 EKtot = 78307.2340 EPtot = -396338.1501 BOND = 1420.6011 ANGLE = 3695.8069 DIHED = 5375.8207 1-4 NB = 1772.9679 1-4 EEL = 24324.0771 VDWAALS = 52425.9107 EELEC = -485353.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 346579.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318030.6520 EKtot = 78061.1897 EPtot = -396091.8417 BOND = 1377.5624 ANGLE = 3710.9267 DIHED = 5393.4872 1-4 NB = 1786.2798 1-4 EEL = 24356.5811 VDWAALS = 52353.3981 EELEC = -485070.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 346580.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318029.6214 EKtot = 78256.0048 EPtot = -396285.6262 BOND = 1354.6859 ANGLE = 3695.7906 DIHED = 5380.3727 1-4 NB = 1764.1295 1-4 EEL = 24357.8534 VDWAALS = 53143.8710 EELEC = -485982.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 346581.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318029.1086 EKtot = 78049.0495 EPtot = -396078.1581 BOND = 1411.1905 ANGLE = 3745.9237 DIHED = 5385.2846 1-4 NB = 1774.2744 1-4 EEL = 24390.6857 VDWAALS = 52278.1345 EELEC = -485063.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 346582.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318028.6045 EKtot = 78397.0414 EPtot = -396425.6459 BOND = 1369.2239 ANGLE = 3626.3455 DIHED = 5381.1567 1-4 NB = 1799.0040 1-4 EEL = 24448.4745 VDWAALS = 52398.8057 EELEC = -485448.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 346583.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318029.3955 EKtot = 78072.6551 EPtot = -396102.0506 BOND = 1387.1747 ANGLE = 3661.8950 DIHED = 5387.1799 1-4 NB = 1795.6692 1-4 EEL = 24417.0563 VDWAALS = 52221.5313 EELEC = -484972.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 346584.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318026.4526 EKtot = 78349.0884 EPtot = -396375.5409 BOND = 1435.1764 ANGLE = 3720.5853 DIHED = 5421.6761 1-4 NB = 1797.0386 1-4 EEL = 24337.1823 VDWAALS = 52584.3105 EELEC = -485671.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 346585.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318029.0961 EKtot = 78034.3817 EPtot = -396063.4778 BOND = 1451.4018 ANGLE = 3701.2599 DIHED = 5436.2587 1-4 NB = 1773.0515 1-4 EEL = 24301.4171 VDWAALS = 51811.3360 EELEC = -484538.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 346586.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318028.4911 EKtot = 78369.0999 EPtot = -396397.5911 BOND = 1370.7677 ANGLE = 3818.6449 DIHED = 5400.9215 1-4 NB = 1793.9923 1-4 EEL = 24397.4294 VDWAALS = 52663.0001 EELEC = -485842.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 346587.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318028.4261 EKtot = 78135.3855 EPtot = -396163.8115 BOND = 1364.9669 ANGLE = 3773.1520 DIHED = 5422.5701 1-4 NB = 1829.5088 1-4 EEL = 24355.4268 VDWAALS = 52425.3946 EELEC = -485334.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 346588.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318027.8440 EKtot = 78066.0395 EPtot = -396093.8835 BOND = 1430.7012 ANGLE = 3723.2157 DIHED = 5399.5072 1-4 NB = 1808.2896 1-4 EEL = 24358.6580 VDWAALS = 52897.0337 EELEC = -485711.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 346589.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318028.4615 EKtot = 78304.3811 EPtot = -396332.8426 BOND = 1419.4400 ANGLE = 3752.8077 DIHED = 5408.4468 1-4 NB = 1790.1746 1-4 EEL = 24306.1177 VDWAALS = 52309.3522 EELEC = -485319.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 346590.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318027.9514 EKtot = 78321.6275 EPtot = -396349.5789 BOND = 1532.0724 ANGLE = 3660.6455 DIHED = 5423.2868 1-4 NB = 1765.8421 1-4 EEL = 24381.4993 VDWAALS = 53161.6675 EELEC = -486274.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 346591.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.7226 EKtot = 78046.1437 EPtot = -396072.8663 BOND = 1402.6967 ANGLE = 3713.8340 DIHED = 5407.4962 1-4 NB = 1785.1339 1-4 EEL = 24365.6608 VDWAALS = 52600.5917 EELEC = -485348.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 346592.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318030.2833 EKtot = 78058.4561 EPtot = -396088.7394 BOND = 1395.9616 ANGLE = 3761.2122 DIHED = 5421.3020 1-4 NB = 1777.2693 1-4 EEL = 24322.0715 VDWAALS = 52418.4424 EELEC = -485184.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 346593.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318028.5522 EKtot = 77974.2326 EPtot = -396002.7849 BOND = 1410.7113 ANGLE = 3739.5458 DIHED = 5401.4898 1-4 NB = 1823.8245 1-4 EEL = 24404.7201 VDWAALS = 52334.5387 EELEC = -485117.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 346594.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318029.0486 EKtot = 78048.2211 EPtot = -396077.2697 BOND = 1424.9146 ANGLE = 3656.1813 DIHED = 5354.5799 1-4 NB = 1816.8255 1-4 EEL = 24360.1416 VDWAALS = 51936.1115 EELEC = -484626.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 346595.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318027.7230 EKtot = 77918.0852 EPtot = -395945.8083 BOND = 1424.9236 ANGLE = 3740.6093 DIHED = 5386.4915 1-4 NB = 1777.4360 1-4 EEL = 24377.9167 VDWAALS = 52670.1608 EELEC = -485323.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 346596.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318027.7086 EKtot = 78014.4626 EPtot = -396042.1712 BOND = 1420.2162 ANGLE = 3699.2209 DIHED = 5406.3504 1-4 NB = 1792.4407 1-4 EEL = 24382.7344 VDWAALS = 52074.9672 EELEC = -484818.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 346597.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318029.4377 EKtot = 78159.5441 EPtot = -396188.9818 BOND = 1400.3509 ANGLE = 3721.9994 DIHED = 5368.6863 1-4 NB = 1778.0841 1-4 EEL = 24352.9638 VDWAALS = 52405.0161 EELEC = -485216.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 346598.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318029.5524 EKtot = 78165.2748 EPtot = -396194.8272 BOND = 1375.5925 ANGLE = 3723.0390 DIHED = 5376.3173 1-4 NB = 1788.2701 1-4 EEL = 24393.6865 VDWAALS = 52145.5918 EELEC = -484997.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 346599.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318031.0636 EKtot = 78239.7866 EPtot = -396270.8501 BOND = 1419.7726 ANGLE = 3705.6293 DIHED = 5424.6081 1-4 NB = 1773.6345 1-4 EEL = 24297.9828 VDWAALS = 52495.5109 EELEC = -485387.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 346600.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318027.3931 EKtot = 78173.6360 EPtot = -396201.0291 BOND = 1431.0535 ANGLE = 3697.9513 DIHED = 5385.6892 1-4 NB = 1764.0900 1-4 EEL = 24356.0617 VDWAALS = 52433.1977 EELEC = -485269.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 346601.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318028.6482 EKtot = 77919.9092 EPtot = -395948.5574 BOND = 1400.5480 ANGLE = 3764.9394 DIHED = 5354.7003 1-4 NB = 1815.3186 1-4 EEL = 24377.7703 VDWAALS = 52529.0311 EELEC = -485190.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 346602.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318028.7599 EKtot = 77960.3785 EPtot = -395989.1384 BOND = 1419.6248 ANGLE = 3698.7366 DIHED = 5366.0691 1-4 NB = 1822.0631 1-4 EEL = 24381.0435 VDWAALS = 52505.4127 EELEC = -485182.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 346603.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318028.1339 EKtot = 78000.7186 EPtot = -396028.8525 BOND = 1383.5662 ANGLE = 3787.3622 DIHED = 5416.5060 1-4 NB = 1783.8318 1-4 EEL = 24323.2316 VDWAALS = 52660.6454 EELEC = -485383.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 346604.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318029.3888 EKtot = 78202.0754 EPtot = -396231.4642 BOND = 1391.9682 ANGLE = 3707.5929 DIHED = 5385.9838 1-4 NB = 1770.4829 1-4 EEL = 24368.3229 VDWAALS = 52576.5181 EELEC = -485432.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 346605.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318028.6394 EKtot = 78048.2377 EPtot = -396076.8771 BOND = 1416.5256 ANGLE = 3680.0867 DIHED = 5376.8697 1-4 NB = 1795.4117 1-4 EEL = 24378.5337 VDWAALS = 52120.9341 EELEC = -484845.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 346606.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318028.5497 EKtot = 78178.4794 EPtot = -396207.0291 BOND = 1411.8822 ANGLE = 3726.2643 DIHED = 5381.4503 1-4 NB = 1800.0707 1-4 EEL = 24383.1610 VDWAALS = 52335.5626 EELEC = -485245.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 346607.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318028.8046 EKtot = 78369.7161 EPtot = -396398.5207 BOND = 1405.3731 ANGLE = 3629.7809 DIHED = 5418.4120 1-4 NB = 1794.2595 1-4 EEL = 24287.0032 VDWAALS = 52571.9683 EELEC = -485505.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 346608.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318029.4197 EKtot = 78456.0385 EPtot = -396485.4582 BOND = 1403.1661 ANGLE = 3667.2475 DIHED = 5379.5346 1-4 NB = 1790.0697 1-4 EEL = 24387.2205 VDWAALS = 52888.5296 EELEC = -486001.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 346609.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318028.0365 EKtot = 77955.2429 EPtot = -395983.2794 BOND = 1427.6177 ANGLE = 3721.9324 DIHED = 5410.9573 1-4 NB = 1784.1065 1-4 EEL = 24366.1174 VDWAALS = 52744.7514 EELEC = -485438.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 346610.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318028.8689 EKtot = 78099.4314 EPtot = -396128.3003 BOND = 1441.9751 ANGLE = 3702.0121 DIHED = 5384.6068 1-4 NB = 1796.8541 1-4 EEL = 24371.9565 VDWAALS = 52749.4948 EELEC = -485575.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 346611.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318028.5829 EKtot = 77983.3603 EPtot = -396011.9432 BOND = 1478.7844 ANGLE = 3709.4585 DIHED = 5426.3489 1-4 NB = 1789.4541 1-4 EEL = 24373.1766 VDWAALS = 51652.7573 EELEC = -484441.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 346612.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318028.1137 EKtot = 78009.4966 EPtot = -396037.6102 BOND = 1379.1173 ANGLE = 3719.4567 DIHED = 5363.9973 1-4 NB = 1775.9680 1-4 EEL = 24386.3497 VDWAALS = 52790.6427 EELEC = -485453.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 346613.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.0664 EKtot = 78018.6262 EPtot = -396046.6926 BOND = 1405.6453 ANGLE = 3741.2473 DIHED = 5376.9671 1-4 NB = 1761.0822 1-4 EEL = 24315.0818 VDWAALS = 52630.1795 EELEC = -485276.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 346614.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318029.6827 EKtot = 78323.5912 EPtot = -396353.2739 BOND = 1365.2883 ANGLE = 3758.9277 DIHED = 5376.2537 1-4 NB = 1750.9164 1-4 EEL = 24321.7408 VDWAALS = 52415.2622 EELEC = -485341.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 346615.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318027.6541 EKtot = 77941.7827 EPtot = -395969.4368 BOND = 1378.7734 ANGLE = 3704.9805 DIHED = 5449.1571 1-4 NB = 1808.5496 1-4 EEL = 24392.4591 VDWAALS = 52921.7521 EELEC = -485625.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 346616.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.6992 EKtot = 78173.7395 EPtot = -396202.4387 BOND = 1399.6815 ANGLE = 3675.8262 DIHED = 5428.0669 1-4 NB = 1782.7386 1-4 EEL = 24412.2124 VDWAALS = 52329.7196 EELEC = -485230.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 346617.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318027.2799 EKtot = 78164.6523 EPtot = -396191.9322 BOND = 1435.3468 ANGLE = 3645.0212 DIHED = 5402.5148 1-4 NB = 1804.7530 1-4 EEL = 24360.6980 VDWAALS = 52255.7920 EELEC = -485096.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 346618.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318026.9806 EKtot = 77999.7739 EPtot = -396026.7545 BOND = 1428.8642 ANGLE = 3628.2345 DIHED = 5432.8401 1-4 NB = 1764.7291 1-4 EEL = 24432.6331 VDWAALS = 52292.5269 EELEC = -485006.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 346619.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318028.6529 EKtot = 78122.7151 EPtot = -396151.3681 BOND = 1394.6537 ANGLE = 3717.3481 DIHED = 5395.7587 1-4 NB = 1799.2041 1-4 EEL = 24343.9420 VDWAALS = 52245.7406 EELEC = -485048.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 346620.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318030.0588 EKtot = 78166.2042 EPtot = -396196.2630 BOND = 1401.6762 ANGLE = 3711.7804 DIHED = 5386.6982 1-4 NB = 1804.8444 1-4 EEL = 24368.0262 VDWAALS = 52504.6063 EELEC = -485373.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 346621.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318030.3284 EKtot = 78400.5795 EPtot = -396430.9079 BOND = 1427.9359 ANGLE = 3692.6214 DIHED = 5422.6926 1-4 NB = 1794.8490 1-4 EEL = 24413.1479 VDWAALS = 52734.7945 EELEC = -485916.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 346622.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318028.7617 EKtot = 78356.3984 EPtot = -396385.1601 BOND = 1366.8428 ANGLE = 3707.9078 DIHED = 5422.4586 1-4 NB = 1786.7203 1-4 EEL = 24375.8664 VDWAALS = 51789.4888 EELEC = -484834.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 346623.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318030.4212 EKtot = 78329.0436 EPtot = -396359.4648 BOND = 1377.1836 ANGLE = 3672.4091 DIHED = 5430.9276 1-4 NB = 1816.5920 1-4 EEL = 24403.6139 VDWAALS = 53199.4872 EELEC = -486259.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 346624.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318028.9861 EKtot = 77821.8903 EPtot = -395850.8764 BOND = 1385.6869 ANGLE = 3767.4140 DIHED = 5387.0524 1-4 NB = 1765.5048 1-4 EEL = 24341.0449 VDWAALS = 52202.1969 EELEC = -484699.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 346625.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318029.6569 EKtot = 78039.7507 EPtot = -396069.4076 BOND = 1414.8611 ANGLE = 3701.3468 DIHED = 5431.8663 1-4 NB = 1779.4411 1-4 EEL = 24373.7585 VDWAALS = 52102.3125 EELEC = -484872.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 346626.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318029.4945 EKtot = 77916.2252 EPtot = -395945.7197 BOND = 1419.0703 ANGLE = 3739.2858 DIHED = 5350.4577 1-4 NB = 1776.1911 1-4 EEL = 24360.2200 VDWAALS = 52777.7765 EELEC = -485368.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 346627.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318030.1959 EKtot = 78069.7059 EPtot = -396099.9018 BOND = 1381.9787 ANGLE = 3767.8535 DIHED = 5376.1866 1-4 NB = 1775.1692 1-4 EEL = 24338.4871 VDWAALS = 52690.0367 EELEC = -485429.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 346628.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318029.1016 EKtot = 78042.9008 EPtot = -396072.0024 BOND = 1422.2772 ANGLE = 3770.2317 DIHED = 5365.2346 1-4 NB = 1786.6101 1-4 EEL = 24358.4985 VDWAALS = 52212.8231 EELEC = -484987.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 346629.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318029.4771 EKtot = 78390.1937 EPtot = -396419.6707 BOND = 1429.6383 ANGLE = 3682.2086 DIHED = 5396.2823 1-4 NB = 1794.0308 1-4 EEL = 24318.8364 VDWAALS = 52148.4669 EELEC = -485189.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 346630.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318027.8484 EKtot = 77951.1491 EPtot = -395978.9975 BOND = 1451.8120 ANGLE = 3742.7173 DIHED = 5385.8529 1-4 NB = 1767.2161 1-4 EEL = 24257.8743 VDWAALS = 52056.5169 EELEC = -484640.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 346631.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318028.1155 EKtot = 78143.5738 EPtot = -396171.6893 BOND = 1428.9186 ANGLE = 3702.6596 DIHED = 5388.3412 1-4 NB = 1804.3485 1-4 EEL = 24402.7461 VDWAALS = 52534.9032 EELEC = -485433.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 346632.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318028.1131 EKtot = 77939.2395 EPtot = -395967.3526 BOND = 1441.8668 ANGLE = 3712.0150 DIHED = 5439.3211 1-4 NB = 1782.5692 1-4 EEL = 24342.4542 VDWAALS = 52243.3691 EELEC = -484928.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 346633.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318030.3330 EKtot = 78309.3533 EPtot = -396339.6863 BOND = 1332.7598 ANGLE = 3721.4801 DIHED = 5395.9048 1-4 NB = 1796.9175 1-4 EEL = 24332.2541 VDWAALS = 52416.4513 EELEC = -485335.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6452E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 346634.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318029.8012 EKtot = 78113.8618 EPtot = -396143.6630 BOND = 1339.1466 ANGLE = 3766.3386 DIHED = 5404.7795 1-4 NB = 1793.1692 1-4 EEL = 24365.7210 VDWAALS = 51894.3677 EELEC = -484707.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 346635.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318029.5916 EKtot = 78276.5714 EPtot = -396306.1630 BOND = 1399.3194 ANGLE = 3691.9250 DIHED = 5371.4696 1-4 NB = 1793.0360 1-4 EEL = 24316.8300 VDWAALS = 53177.6445 EELEC = -486056.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 346636.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318029.6900 EKtot = 78088.1891 EPtot = -396117.8791 BOND = 1352.6919 ANGLE = 3705.6060 DIHED = 5377.7213 1-4 NB = 1796.5987 1-4 EEL = 24383.9059 VDWAALS = 52331.1134 EELEC = -485065.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 346637.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318028.1847 EKtot = 77941.3052 EPtot = -395969.4899 BOND = 1450.8213 ANGLE = 3657.5508 DIHED = 5405.2922 1-4 NB = 1766.1225 1-4 EEL = 24362.6554 VDWAALS = 52439.7888 EELEC = -485051.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 346638.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318029.0078 EKtot = 78070.2418 EPtot = -396099.2496 BOND = 1420.0622 ANGLE = 3669.4476 DIHED = 5435.1412 1-4 NB = 1776.8106 1-4 EEL = 24330.4221 VDWAALS = 52518.8001 EELEC = -485249.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 346639.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318029.1742 EKtot = 78083.9368 EPtot = -396113.1109 BOND = 1375.5206 ANGLE = 3702.0911 DIHED = 5403.8267 1-4 NB = 1781.9809 1-4 EEL = 24404.9764 VDWAALS = 52665.3533 EELEC = -485446.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 346640.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.9718 EKtot = 78172.7892 EPtot = -396201.7610 BOND = 1399.7582 ANGLE = 3695.8552 DIHED = 5361.3169 1-4 NB = 1789.4236 1-4 EEL = 24325.1347 VDWAALS = 52484.9784 EELEC = -485258.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 346641.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318028.5168 EKtot = 78217.2420 EPtot = -396245.7588 BOND = 1411.4464 ANGLE = 3720.2865 DIHED = 5416.6131 1-4 NB = 1800.1394 1-4 EEL = 24348.2046 VDWAALS = 52909.1275 EELEC = -485851.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 346642.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318030.0690 EKtot = 78372.0141 EPtot = -396402.0832 BOND = 1429.7704 ANGLE = 3708.4750 DIHED = 5387.9964 1-4 NB = 1800.5744 1-4 EEL = 24370.8704 VDWAALS = 53072.9150 EELEC = -486172.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 346643.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.8821 EKtot = 78191.0121 EPtot = -396218.8942 BOND = 1451.4635 ANGLE = 3775.6547 DIHED = 5421.8227 1-4 NB = 1794.5481 1-4 EEL = 24338.4793 VDWAALS = 52533.3125 EELEC = -485534.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 346644.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318028.7977 EKtot = 78425.5075 EPtot = -396454.3052 BOND = 1339.3135 ANGLE = 3661.5659 DIHED = 5377.7099 1-4 NB = 1809.7286 1-4 EEL = 24421.8353 VDWAALS = 52226.7265 EELEC = -485291.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 346645.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318026.8788 EKtot = 77735.9505 EPtot = -395762.8292 BOND = 1413.2984 ANGLE = 3731.6531 DIHED = 5410.5913 1-4 NB = 1748.1610 1-4 EEL = 24323.1513 VDWAALS = 51638.1914 EELEC = -484027.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 346646.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318029.3557 EKtot = 78306.1778 EPtot = -396335.5335 BOND = 1336.5204 ANGLE = 3704.3941 DIHED = 5386.7751 1-4 NB = 1829.3682 1-4 EEL = 24439.5681 VDWAALS = 52931.3968 EELEC = -485963.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 346647.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318028.8416 EKtot = 78130.3405 EPtot = -396159.1822 BOND = 1429.9370 ANGLE = 3673.2871 DIHED = 5403.5916 1-4 NB = 1775.7748 1-4 EEL = 24385.1910 VDWAALS = 52863.2114 EELEC = -485690.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 346648.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318030.4423 EKtot = 78386.4345 EPtot = -396416.8768 BOND = 1373.6525 ANGLE = 3634.0974 DIHED = 5386.3203 1-4 NB = 1799.0822 1-4 EEL = 24399.4820 VDWAALS = 52434.4383 EELEC = -485443.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 346649.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318029.3081 EKtot = 78445.3930 EPtot = -396474.7011 BOND = 1413.9868 ANGLE = 3691.3218 DIHED = 5378.2967 1-4 NB = 1761.5673 1-4 EEL = 24324.4502 VDWAALS = 52486.2910 EELEC = -485530.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 346650.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318028.3275 EKtot = 78337.9931 EPtot = -396366.3206 BOND = 1425.4209 ANGLE = 3655.2352 DIHED = 5362.3881 1-4 NB = 1802.9499 1-4 EEL = 24294.1101 VDWAALS = 52577.3641 EELEC = -485483.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 346651.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318028.6706 EKtot = 78136.6149 EPtot = -396165.2855 BOND = 1453.2832 ANGLE = 3692.3683 DIHED = 5352.9298 1-4 NB = 1774.7266 1-4 EEL = 24308.0180 VDWAALS = 52468.8982 EELEC = -485215.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 346652.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318030.6249 EKtot = 78310.7380 EPtot = -396341.3629 BOND = 1336.0071 ANGLE = 3651.7078 DIHED = 5335.5297 1-4 NB = 1797.3388 1-4 EEL = 24366.1454 VDWAALS = 53196.4640 EELEC = -486024.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 346653.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318027.9867 EKtot = 77911.5783 EPtot = -395939.5650 BOND = 1407.2949 ANGLE = 3727.5024 DIHED = 5409.6983 1-4 NB = 1775.3858 1-4 EEL = 24414.1442 VDWAALS = 52543.7241 EELEC = -485217.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 346654.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318027.5739 EKtot = 78020.5879 EPtot = -396048.1618 BOND = 1424.1421 ANGLE = 3724.7034 DIHED = 5300.4844 1-4 NB = 1792.1182 1-4 EEL = 24307.4184 VDWAALS = 52846.7687 EELEC = -485443.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 346655.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318027.0036 EKtot = 78007.6966 EPtot = -396034.7002 BOND = 1434.3842 ANGLE = 3716.8272 DIHED = 5376.4046 1-4 NB = 1752.1797 1-4 EEL = 24279.5469 VDWAALS = 52165.8384 EELEC = -484759.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 346656.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318028.8379 EKtot = 78019.8577 EPtot = -396048.6956 BOND = 1358.6158 ANGLE = 3665.7099 DIHED = 5378.0379 1-4 NB = 1789.1502 1-4 EEL = 24385.2673 VDWAALS = 52520.3993 EELEC = -485145.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 346657.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318026.9097 EKtot = 77923.1331 EPtot = -395950.0428 BOND = 1424.6602 ANGLE = 3743.6597 DIHED = 5391.3478 1-4 NB = 1744.6882 1-4 EEL = 24345.5757 VDWAALS = 51745.9868 EELEC = -484345.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 346658.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318028.7559 EKtot = 78028.8114 EPtot = -396057.5673 BOND = 1340.7703 ANGLE = 3714.2558 DIHED = 5405.1307 1-4 NB = 1813.3356 1-4 EEL = 24360.7699 VDWAALS = 52466.7228 EELEC = -485158.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 346659.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318029.0632 EKtot = 78213.3963 EPtot = -396242.4595 BOND = 1390.0323 ANGLE = 3633.8825 DIHED = 5381.3944 1-4 NB = 1800.7187 1-4 EEL = 24367.4635 VDWAALS = 52789.9002 EELEC = -485605.8513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 346660.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318029.0729 EKtot = 78191.4577 EPtot = -396220.5305 BOND = 1371.7191 ANGLE = 3676.0915 DIHED = 5354.4752 1-4 NB = 1773.6220 1-4 EEL = 24347.1120 VDWAALS = 52527.7942 EELEC = -485271.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 346661.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318028.7966 EKtot = 78166.3562 EPtot = -396195.1528 BOND = 1363.0798 ANGLE = 3682.2409 DIHED = 5403.6991 1-4 NB = 1792.9897 1-4 EEL = 24401.3237 VDWAALS = 52993.5480 EELEC = -485832.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 346662.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318028.4474 EKtot = 78521.8281 EPtot = -396550.2755 BOND = 1375.8242 ANGLE = 3642.1475 DIHED = 5393.9272 1-4 NB = 1784.0275 1-4 EEL = 24359.8888 VDWAALS = 52674.8276 EELEC = -485780.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 346663.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318029.1344 EKtot = 78196.7110 EPtot = -396225.8454 BOND = 1387.3367 ANGLE = 3621.8636 DIHED = 5418.0756 1-4 NB = 1811.6300 1-4 EEL = 24330.0838 VDWAALS = 52765.8828 EELEC = -485560.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 346664.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.0361 EKtot = 78119.4690 EPtot = -396147.5051 BOND = 1361.7357 ANGLE = 3664.7952 DIHED = 5430.0325 1-4 NB = 1780.1304 1-4 EEL = 24426.3304 VDWAALS = 52687.9376 EELEC = -485498.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 346665.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318029.0623 EKtot = 78342.1752 EPtot = -396371.2376 BOND = 1367.8939 ANGLE = 3724.8977 DIHED = 5372.5454 1-4 NB = 1811.8990 1-4 EEL = 24338.9358 VDWAALS = 52504.5495 EELEC = -485491.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 346666.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318028.7087 EKtot = 78207.6701 EPtot = -396236.3787 BOND = 1360.6954 ANGLE = 3695.1447 DIHED = 5402.3861 1-4 NB = 1765.0423 1-4 EEL = 24336.4609 VDWAALS = 52003.1238 EELEC = -484799.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 346667.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.9066 EKtot = 78175.2677 EPtot = -396204.1743 BOND = 1420.0682 ANGLE = 3738.3201 DIHED = 5418.9825 1-4 NB = 1765.0702 1-4 EEL = 24241.8962 VDWAALS = 52520.5274 EELEC = -485309.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 346668.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318029.4677 EKtot = 78089.6763 EPtot = -396119.1440 BOND = 1389.9560 ANGLE = 3645.9710 DIHED = 5405.4066 1-4 NB = 1792.1992 1-4 EEL = 24384.1012 VDWAALS = 51999.1794 EELEC = -484735.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 346669.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318029.5383 EKtot = 78375.0383 EPtot = -396404.5765 BOND = 1363.7448 ANGLE = 3689.2069 DIHED = 5426.8879 1-4 NB = 1756.7804 1-4 EEL = 24362.0585 VDWAALS = 52699.7195 EELEC = -485702.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 346670.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318027.5718 EKtot = 78309.4089 EPtot = -396336.9807 BOND = 1398.4536 ANGLE = 3688.8846 DIHED = 5414.6959 1-4 NB = 1766.7218 1-4 EEL = 24371.5067 VDWAALS = 52539.7699 EELEC = -485517.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 346671.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318027.6079 EKtot = 78100.3302 EPtot = -396127.9381 BOND = 1414.5963 ANGLE = 3699.4056 DIHED = 5347.0900 1-4 NB = 1789.6817 1-4 EEL = 24299.5329 VDWAALS = 52419.8324 EELEC = -485098.0770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 346672.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318028.2056 EKtot = 78073.8003 EPtot = -396102.0058 BOND = 1393.4807 ANGLE = 3737.7222 DIHED = 5423.2765 1-4 NB = 1802.6082 1-4 EEL = 24258.0792 VDWAALS = 52814.2030 EELEC = -485531.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 346673.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318028.6076 EKtot = 78080.7100 EPtot = -396109.3177 BOND = 1408.4343 ANGLE = 3678.8531 DIHED = 5374.4435 1-4 NB = 1768.0271 1-4 EEL = 24373.8709 VDWAALS = 53040.3677 EELEC = -485753.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 346674.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318029.4905 EKtot = 78440.1976 EPtot = -396469.6881 BOND = 1390.0803 ANGLE = 3704.1482 DIHED = 5398.5792 1-4 NB = 1741.7104 1-4 EEL = 24337.8352 VDWAALS = 52096.8723 EELEC = -485138.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 346675.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318027.5514 EKtot = 78297.6369 EPtot = -396325.1883 BOND = 1437.5581 ANGLE = 3747.8484 DIHED = 5400.2171 1-4 NB = 1766.2390 1-4 EEL = 24338.0456 VDWAALS = 52247.6482 EELEC = -485262.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 346676.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318029.2601 EKtot = 78116.4294 EPtot = -396145.6895 BOND = 1388.9735 ANGLE = 3728.6868 DIHED = 5417.4181 1-4 NB = 1776.0360 1-4 EEL = 24352.5460 VDWAALS = 52953.0509 EELEC = -485762.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 346677.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.3290 EKtot = 78223.2759 EPtot = -396249.6049 BOND = 1420.8399 ANGLE = 3665.7705 DIHED = 5369.6384 1-4 NB = 1754.3101 1-4 EEL = 24386.2794 VDWAALS = 52744.6331 EELEC = -485591.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 346678.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318028.6952 EKtot = 78236.5996 EPtot = -396265.2947 BOND = 1335.3094 ANGLE = 3689.1034 DIHED = 5372.6653 1-4 NB = 1794.4882 1-4 EEL = 24389.2966 VDWAALS = 51975.6969 EELEC = -484821.8545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 346679.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7170 EKtot = 78267.5604 EPtot = -396295.2774 BOND = 1400.6438 ANGLE = 3636.4937 DIHED = 5401.6683 1-4 NB = 1805.9900 1-4 EEL = 24394.7236 VDWAALS = 52213.8767 EELEC = -485148.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 346680.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318026.7644 EKtot = 78067.4421 EPtot = -396094.2065 BOND = 1351.5876 ANGLE = 3710.2926 DIHED = 5416.6601 1-4 NB = 1770.7800 1-4 EEL = 24380.0903 VDWAALS = 52615.7493 EELEC = -485339.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 346681.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318027.9273 EKtot = 78048.3602 EPtot = -396076.2875 BOND = 1350.4871 ANGLE = 3682.8078 DIHED = 5427.7474 1-4 NB = 1785.9776 1-4 EEL = 24355.8190 VDWAALS = 52152.5744 EELEC = -484831.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 346682.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318029.9606 EKtot = 78225.4953 EPtot = -396255.4559 BOND = 1433.8396 ANGLE = 3633.2553 DIHED = 5377.6928 1-4 NB = 1785.8604 1-4 EEL = 24425.2243 VDWAALS = 52177.2279 EELEC = -485088.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 346683.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318028.0526 EKtot = 78081.4209 EPtot = -396109.4735 BOND = 1400.5795 ANGLE = 3696.6243 DIHED = 5365.9516 1-4 NB = 1789.5270 1-4 EEL = 24322.3962 VDWAALS = 52413.4022 EELEC = -485097.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 346684.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.8514 EKtot = 78228.8547 EPtot = -396256.7061 BOND = 1388.8541 ANGLE = 3630.3753 DIHED = 5361.2952 1-4 NB = 1805.7919 1-4 EEL = 24440.3815 VDWAALS = 52275.5503 EELEC = -485158.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 346685.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318029.4913 EKtot = 78438.4396 EPtot = -396467.9309 BOND = 1367.0916 ANGLE = 3627.6798 DIHED = 5394.8468 1-4 NB = 1812.8399 1-4 EEL = 24414.3032 VDWAALS = 52366.3846 EELEC = -485451.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 346686.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318028.2334 EKtot = 77986.9849 EPtot = -396015.2184 BOND = 1376.7999 ANGLE = 3696.7237 DIHED = 5379.1869 1-4 NB = 1809.0988 1-4 EEL = 24352.6138 VDWAALS = 52419.7350 EELEC = -485049.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 346687.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318027.9157 EKtot = 78331.6775 EPtot = -396359.5932 BOND = 1395.5317 ANGLE = 3689.6049 DIHED = 5364.0647 1-4 NB = 1778.3583 1-4 EEL = 24392.3081 VDWAALS = 52740.9867 EELEC = -485720.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 346688.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318028.4881 EKtot = 78290.1895 EPtot = -396318.6775 BOND = 1373.8654 ANGLE = 3726.5663 DIHED = 5418.6012 1-4 NB = 1820.8884 1-4 EEL = 24392.0142 VDWAALS = 52471.4867 EELEC = -485522.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 346689.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318029.6793 EKtot = 78157.1368 EPtot = -396186.8161 BOND = 1359.9031 ANGLE = 3686.4004 DIHED = 5414.5961 1-4 NB = 1806.8798 1-4 EEL = 24381.3509 VDWAALS = 52162.9032 EELEC = -484998.8498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 346690.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318029.4888 EKtot = 78163.5229 EPtot = -396193.0117 BOND = 1370.2707 ANGLE = 3727.2069 DIHED = 5389.5631 1-4 NB = 1788.8892 1-4 EEL = 24369.8839 VDWAALS = 52692.7235 EELEC = -485531.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 346691.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318027.0471 EKtot = 77910.4134 EPtot = -395937.4605 BOND = 1417.4272 ANGLE = 3751.1887 DIHED = 5348.9714 1-4 NB = 1759.2433 1-4 EEL = 24331.3097 VDWAALS = 52396.7215 EELEC = -484942.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 346692.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318027.4961 EKtot = 78245.6410 EPtot = -396273.1371 BOND = 1440.6373 ANGLE = 3689.7888 DIHED = 5388.6038 1-4 NB = 1788.9944 1-4 EEL = 24353.5192 VDWAALS = 52488.3967 EELEC = -485423.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 346693.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318029.1706 EKtot = 78163.2857 EPtot = -396192.4563 BOND = 1387.8481 ANGLE = 3708.9312 DIHED = 5379.2399 1-4 NB = 1815.8638 1-4 EEL = 24426.8472 VDWAALS = 52253.4232 EELEC = -485164.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 346694.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318029.2788 EKtot = 78103.4136 EPtot = -396132.6924 BOND = 1391.7633 ANGLE = 3722.5061 DIHED = 5350.2946 1-4 NB = 1782.5837 1-4 EEL = 24354.7958 VDWAALS = 52234.3107 EELEC = -484968.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 346695.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318029.9121 EKtot = 78204.9747 EPtot = -396234.8867 BOND = 1387.6410 ANGLE = 3732.2971 DIHED = 5418.3413 1-4 NB = 1783.7115 1-4 EEL = 24304.1924 VDWAALS = 52389.6454 EELEC = -485250.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3154E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 346696.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318028.7404 EKtot = 78387.2985 EPtot = -396416.0389 BOND = 1427.4472 ANGLE = 3741.3161 DIHED = 5382.9788 1-4 NB = 1803.6516 1-4 EEL = 24347.4840 VDWAALS = 52249.1394 EELEC = -485368.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 346697.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318029.6342 EKtot = 78089.9266 EPtot = -396119.5608 BOND = 1404.4632 ANGLE = 3723.7627 DIHED = 5396.0340 1-4 NB = 1778.9750 1-4 EEL = 24372.3827 VDWAALS = 52550.8108 EELEC = -485345.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 346698.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318028.7855 EKtot = 77904.0949 EPtot = -395932.8804 BOND = 1370.1794 ANGLE = 3754.3537 DIHED = 5390.1902 1-4 NB = 1768.5695 1-4 EEL = 24335.7925 VDWAALS = 51969.8979 EELEC = -484521.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 346699.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318028.0296 EKtot = 78027.1197 EPtot = -396055.1493 BOND = 1383.1697 ANGLE = 3711.0938 DIHED = 5356.8237 1-4 NB = 1811.2842 1-4 EEL = 24360.7294 VDWAALS = 52363.0048 EELEC = -485041.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 346700.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.8343 EKtot = 78008.3896 EPtot = -396035.2239 BOND = 1388.5502 ANGLE = 3723.5714 DIHED = 5423.6428 1-4 NB = 1784.6158 1-4 EEL = 24313.0478 VDWAALS = 52489.1139 EELEC = -485157.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 346701.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.1023 EKtot = 78091.5491 EPtot = -396118.6515 BOND = 1401.4593 ANGLE = 3687.3211 DIHED = 5392.7850 1-4 NB = 1782.9394 1-4 EEL = 24347.0130 VDWAALS = 52165.9919 EELEC = -484896.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 346702.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318028.0075 EKtot = 78232.7119 EPtot = -396260.7194 BOND = 1345.5252 ANGLE = 3660.3996 DIHED = 5351.5027 1-4 NB = 1819.0455 1-4 EEL = 24391.0249 VDWAALS = 53208.7568 EELEC = -486036.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 346703.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318028.5266 EKtot = 78098.0579 EPtot = -396126.5846 BOND = 1392.5815 ANGLE = 3647.8484 DIHED = 5382.2533 1-4 NB = 1803.1806 1-4 EEL = 24358.5993 VDWAALS = 52438.1045 EELEC = -485149.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 346704.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318030.2637 EKtot = 77934.2095 EPtot = -395964.4732 BOND = 1384.8953 ANGLE = 3649.5592 DIHED = 5401.7587 1-4 NB = 1805.6823 1-4 EEL = 24380.0762 VDWAALS = 52525.4729 EELEC = -485111.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 346705.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -318028.6279 EKtot = 78752.0706 EPtot = -396780.6985 BOND = 1398.2431 ANGLE = 3725.2235 DIHED = 5377.7241 1-4 NB = 1778.4769 1-4 EEL = 24289.1596 VDWAALS = 52544.6789 EELEC = -485894.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 346706.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318029.0188 EKtot = 77859.9384 EPtot = -395888.9572 BOND = 1362.0305 ANGLE = 3701.1783 DIHED = 5416.5744 1-4 NB = 1785.2623 1-4 EEL = 24309.5699 VDWAALS = 52117.0438 EELEC = -484580.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 346707.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318029.0758 EKtot = 78344.3750 EPtot = -396373.4508 BOND = 1348.8791 ANGLE = 3710.5320 DIHED = 5367.6765 1-4 NB = 1786.9778 1-4 EEL = 24376.6221 VDWAALS = 52675.4232 EELEC = -485639.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 346708.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318029.0078 EKtot = 78209.0617 EPtot = -396238.0695 BOND = 1407.0555 ANGLE = 3681.3012 DIHED = 5364.0082 1-4 NB = 1788.9683 1-4 EEL = 24370.8527 VDWAALS = 52672.9626 EELEC = -485523.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 346709.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318027.0806 EKtot = 78241.0585 EPtot = -396268.1391 BOND = 1403.1378 ANGLE = 3699.9421 DIHED = 5388.3926 1-4 NB = 1803.1417 1-4 EEL = 24480.6206 VDWAALS = 52755.7450 EELEC = -485799.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4109E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 346710.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318028.1215 EKtot = 77928.5082 EPtot = -395956.6296 BOND = 1372.7063 ANGLE = 3718.7300 DIHED = 5369.1492 1-4 NB = 1801.1056 1-4 EEL = 24384.6003 VDWAALS = 52267.1085 EELEC = -484870.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 346711.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318029.6631 EKtot = 77998.9075 EPtot = -396028.5706 BOND = 1390.9488 ANGLE = 3658.2066 DIHED = 5424.1273 1-4 NB = 1792.3282 1-4 EEL = 24340.3067 VDWAALS = 52705.3356 EELEC = -485339.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 346712.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318028.8920 EKtot = 78163.9735 EPtot = -396192.8655 BOND = 1405.7429 ANGLE = 3716.3169 DIHED = 5423.5419 1-4 NB = 1779.3685 1-4 EEL = 24291.0239 VDWAALS = 52454.9254 EELEC = -485263.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 346713.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.9283 EKtot = 77900.2509 EPtot = -395927.1791 BOND = 1387.5475 ANGLE = 3769.8643 DIHED = 5396.4626 1-4 NB = 1786.1420 1-4 EEL = 24405.8215 VDWAALS = 51738.9552 EELEC = -484411.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 346714.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318028.3615 EKtot = 78000.5491 EPtot = -396028.9106 BOND = 1377.0348 ANGLE = 3695.5961 DIHED = 5382.2620 1-4 NB = 1778.9925 1-4 EEL = 24326.6201 VDWAALS = 52463.5239 EELEC = -485052.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 346715.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.4978 EKtot = 78052.2780 EPtot = -396079.7758 BOND = 1399.2294 ANGLE = 3631.2162 DIHED = 5409.6254 1-4 NB = 1790.5944 1-4 EEL = 24285.1142 VDWAALS = 52246.8979 EELEC = -484842.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 346716.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318027.6777 EKtot = 78161.0813 EPtot = -396188.7590 BOND = 1372.9447 ANGLE = 3638.3265 DIHED = 5402.7233 1-4 NB = 1771.2239 1-4 EEL = 24349.9983 VDWAALS = 52068.2881 EELEC = -484792.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 346717.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318029.1933 EKtot = 78135.4806 EPtot = -396164.6739 BOND = 1392.4465 ANGLE = 3648.8731 DIHED = 5376.0388 1-4 NB = 1817.6596 1-4 EEL = 24384.4959 VDWAALS = 52544.4788 EELEC = -485328.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 346718.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318028.1683 EKtot = 78204.3442 EPtot = -396232.5125 BOND = 1370.0024 ANGLE = 3683.7478 DIHED = 5378.7614 1-4 NB = 1820.0441 1-4 EEL = 24423.7456 VDWAALS = 52217.9551 EELEC = -485126.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 346719.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.3453 EKtot = 78213.4234 EPtot = -396239.7687 BOND = 1403.8302 ANGLE = 3710.1889 DIHED = 5390.7893 1-4 NB = 1770.9638 1-4 EEL = 24307.5285 VDWAALS = 52288.2655 EELEC = -485111.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 346720.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.3435 EKtot = 78119.5732 EPtot = -396147.9167 BOND = 1388.1995 ANGLE = 3717.4524 DIHED = 5401.2383 1-4 NB = 1768.8820 1-4 EEL = 24334.8015 VDWAALS = 52359.6556 EELEC = -485118.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 346721.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.3036 EKtot = 78077.9506 EPtot = -396106.2542 BOND = 1378.0189 ANGLE = 3779.3570 DIHED = 5422.7748 1-4 NB = 1760.2366 1-4 EEL = 24315.4891 VDWAALS = 52813.0995 EELEC = -485575.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 346722.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318029.3070 EKtot = 78175.6103 EPtot = -396204.9173 BOND = 1384.7502 ANGLE = 3683.4790 DIHED = 5410.7039 1-4 NB = 1812.5229 1-4 EEL = 24398.3498 VDWAALS = 52407.8734 EELEC = -485302.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 346723.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.8041 EKtot = 77958.8760 EPtot = -395985.6801 BOND = 1412.1921 ANGLE = 3733.9172 DIHED = 5395.8494 1-4 NB = 1782.1724 1-4 EEL = 24306.2202 VDWAALS = 51510.7491 EELEC = -484126.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 346724.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.3659 EKtot = 78061.6422 EPtot = -396090.0082 BOND = 1417.8859 ANGLE = 3660.2967 DIHED = 5389.7835 1-4 NB = 1764.3360 1-4 EEL = 24295.7620 VDWAALS = 52073.9511 EELEC = -484692.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 346725.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318026.6001 EKtot = 77829.5032 EPtot = -395856.1032 BOND = 1414.6652 ANGLE = 3677.7777 DIHED = 5424.1375 1-4 NB = 1794.7473 1-4 EEL = 24319.9793 VDWAALS = 52235.5685 EELEC = -484722.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 346726.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.2725 EKtot = 78041.7511 EPtot = -396069.0236 BOND = 1433.1273 ANGLE = 3692.3835 DIHED = 5391.7292 1-4 NB = 1787.9435 1-4 EEL = 24324.2738 VDWAALS = 52450.8019 EELEC = -485149.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 346727.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318028.9478 EKtot = 78452.8439 EPtot = -396481.7917 BOND = 1421.4773 ANGLE = 3728.1416 DIHED = 5400.9573 1-4 NB = 1777.8403 1-4 EEL = 24344.6627 VDWAALS = 52985.8769 EELEC = -486140.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 346728.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318029.4098 EKtot = 78159.5008 EPtot = -396188.9106 BOND = 1385.4752 ANGLE = 3702.1117 DIHED = 5407.0983 1-4 NB = 1784.0719 1-4 EEL = 24343.1337 VDWAALS = 52721.9686 EELEC = -485532.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 346729.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.5961 EKtot = 78206.2306 EPtot = -396234.8267 BOND = 1360.3352 ANGLE = 3714.5413 DIHED = 5410.9353 1-4 NB = 1791.6339 1-4 EEL = 24412.4301 VDWAALS = 52624.6450 EELEC = -485549.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 346730.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318029.2541 EKtot = 78124.1662 EPtot = -396153.4202 BOND = 1407.3700 ANGLE = 3738.8886 DIHED = 5452.4502 1-4 NB = 1766.3689 1-4 EEL = 24286.1829 VDWAALS = 52661.3186 EELEC = -485465.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 346731.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318027.9805 EKtot = 78160.7366 EPtot = -396188.7171 BOND = 1420.9517 ANGLE = 3654.6602 DIHED = 5400.6577 1-4 NB = 1762.3416 1-4 EEL = 24310.3890 VDWAALS = 52691.0187 EELEC = -485428.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 346732.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318029.3343 EKtot = 77923.1344 EPtot = -395952.4686 BOND = 1440.5487 ANGLE = 3729.2430 DIHED = 5375.7023 1-4 NB = 1772.3416 1-4 EEL = 24317.4137 VDWAALS = 52723.1890 EELEC = -485310.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 346733.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318029.3618 EKtot = 78079.3236 EPtot = -396108.6854 BOND = 1434.2032 ANGLE = 3715.4389 DIHED = 5393.9392 1-4 NB = 1788.1532 1-4 EEL = 24336.0076 VDWAALS = 53103.1087 EELEC = -485879.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 346734.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318028.4417 EKtot = 78074.3542 EPtot = -396102.7958 BOND = 1393.8677 ANGLE = 3803.2564 DIHED = 5403.0876 1-4 NB = 1804.6630 1-4 EEL = 24331.0773 VDWAALS = 52545.8596 EELEC = -485384.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 346735.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318028.1687 EKtot = 77896.1028 EPtot = -395924.2714 BOND = 1351.5537 ANGLE = 3798.6051 DIHED = 5397.0190 1-4 NB = 1822.5094 1-4 EEL = 24386.7143 VDWAALS = 52553.1681 EELEC = -485233.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 346736.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318027.6061 EKtot = 78242.1835 EPtot = -396269.7895 BOND = 1399.1028 ANGLE = 3685.0868 DIHED = 5379.6906 1-4 NB = 1804.1789 1-4 EEL = 24355.3080 VDWAALS = 52351.0223 EELEC = -485244.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 346737.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318028.2416 EKtot = 78029.5540 EPtot = -396057.7956 BOND = 1408.9674 ANGLE = 3734.4191 DIHED = 5416.2691 1-4 NB = 1780.9748 1-4 EEL = 24327.6185 VDWAALS = 52000.8649 EELEC = -484726.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 346738.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318026.5353 EKtot = 78054.0193 EPtot = -396080.5546 BOND = 1406.8358 ANGLE = 3703.1704 DIHED = 5385.9824 1-4 NB = 1786.8030 1-4 EEL = 24356.8475 VDWAALS = 52392.0275 EELEC = -485112.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 346739.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.7260 EKtot = 78195.1136 EPtot = -396222.8396 BOND = 1375.1315 ANGLE = 3713.3795 DIHED = 5429.4873 1-4 NB = 1793.9694 1-4 EEL = 24342.2719 VDWAALS = 53104.2827 EELEC = -485981.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 346740.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318028.7519 EKtot = 77974.8129 EPtot = -396003.5648 BOND = 1412.8430 ANGLE = 3709.0547 DIHED = 5419.9299 1-4 NB = 1782.8235 1-4 EEL = 24213.0126 VDWAALS = 52852.4021 EELEC = -485393.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 346741.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318029.0348 EKtot = 78321.9045 EPtot = -396350.9393 BOND = 1383.9770 ANGLE = 3749.7400 DIHED = 5418.3080 1-4 NB = 1776.0470 1-4 EEL = 24321.2029 VDWAALS = 52759.6610 EELEC = -485759.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 346742.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.4241 EKtot = 78031.4399 EPtot = -396058.8640 BOND = 1368.1563 ANGLE = 3726.1475 DIHED = 5430.2656 1-4 NB = 1776.9411 1-4 EEL = 24257.2770 VDWAALS = 52643.8942 EELEC = -485261.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 346743.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318028.2702 EKtot = 78147.1237 EPtot = -396175.3939 BOND = 1366.4603 ANGLE = 3758.0366 DIHED = 5363.6254 1-4 NB = 1777.4516 1-4 EEL = 24286.0126 VDWAALS = 52607.9482 EELEC = -485334.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 346744.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318028.0261 EKtot = 78083.8557 EPtot = -396111.8817 BOND = 1395.3115 ANGLE = 3725.7128 DIHED = 5449.5093 1-4 NB = 1745.8393 1-4 EEL = 24295.3611 VDWAALS = 52829.3648 EELEC = -485552.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 346745.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318029.0476 EKtot = 78061.9291 EPtot = -396090.9767 BOND = 1390.3368 ANGLE = 3679.7855 DIHED = 5421.6831 1-4 NB = 1755.4189 1-4 EEL = 24309.1587 VDWAALS = 52376.8863 EELEC = -485024.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 346746.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318027.4975 EKtot = 77764.7211 EPtot = -395792.2187 BOND = 1405.2978 ANGLE = 3729.0745 DIHED = 5415.1835 1-4 NB = 1799.7000 1-4 EEL = 24313.2800 VDWAALS = 51962.4111 EELEC = -484417.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 346747.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318030.1390 EKtot = 78481.4862 EPtot = -396511.6252 BOND = 1385.5780 ANGLE = 3650.5575 DIHED = 5449.8981 1-4 NB = 1792.2874 1-4 EEL = 24346.3575 VDWAALS = 51888.2870 EELEC = -485024.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 346748.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318028.3922 EKtot = 77994.1893 EPtot = -396022.5816 BOND = 1363.6942 ANGLE = 3750.5869 DIHED = 5427.3797 1-4 NB = 1790.7428 1-4 EEL = 24374.2426 VDWAALS = 52335.4177 EELEC = -485064.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 346749.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318028.5436 EKtot = 77908.1488 EPtot = -395936.6924 BOND = 1392.1425 ANGLE = 3690.7728 DIHED = 5422.3125 1-4 NB = 1775.2613 1-4 EEL = 24220.1470 VDWAALS = 52372.8821 EELEC = -484810.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 346750.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318029.6995 EKtot = 78338.0983 EPtot = -396367.7978 BOND = 1384.4691 ANGLE = 3679.8772 DIHED = 5401.0958 1-4 NB = 1765.3302 1-4 EEL = 24297.1357 VDWAALS = 52396.1088 EELEC = -485291.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 346751.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318029.0218 EKtot = 77852.3442 EPtot = -395881.3661 BOND = 1407.0822 ANGLE = 3649.3148 DIHED = 5384.6459 1-4 NB = 1806.6287 1-4 EEL = 24342.3024 VDWAALS = 52476.6521 EELEC = -484947.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 346752.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318026.8450 EKtot = 78388.4125 EPtot = -396415.2576 BOND = 1471.4336 ANGLE = 3667.8254 DIHED = 5429.9370 1-4 NB = 1796.7836 1-4 EEL = 24331.5001 VDWAALS = 52447.3933 EELEC = -485560.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 346753.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318028.4683 EKtot = 77959.8754 EPtot = -395988.3437 BOND = 1381.9262 ANGLE = 3690.0219 DIHED = 5410.2701 1-4 NB = 1784.9809 1-4 EEL = 24418.5272 VDWAALS = 52627.8509 EELEC = -485301.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 346754.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318029.2441 EKtot = 78095.7902 EPtot = -396125.0343 BOND = 1407.8057 ANGLE = 3705.7980 DIHED = 5405.1804 1-4 NB = 1800.4267 1-4 EEL = 24353.4782 VDWAALS = 52119.2146 EELEC = -484916.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 346755.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318029.7816 EKtot = 78069.4275 EPtot = -396099.2091 BOND = 1363.6747 ANGLE = 3702.6280 DIHED = 5376.9469 1-4 NB = 1787.2280 1-4 EEL = 24369.5590 VDWAALS = 52345.2148 EELEC = -485044.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 346756.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318027.6510 EKtot = 78114.7485 EPtot = -396142.3995 BOND = 1440.4225 ANGLE = 3641.4543 DIHED = 5367.5457 1-4 NB = 1785.4869 1-4 EEL = 24294.7400 VDWAALS = 52350.0756 EELEC = -485022.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 346757.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318028.1364 EKtot = 77967.7117 EPtot = -395995.8480 BOND = 1372.2705 ANGLE = 3757.8732 DIHED = 5376.0536 1-4 NB = 1801.8314 1-4 EEL = 24329.9011 VDWAALS = 52430.0979 EELEC = -485063.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 346758.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.3950 EKtot = 78196.6269 EPtot = -396224.0219 BOND = 1410.2744 ANGLE = 3667.7911 DIHED = 5386.2684 1-4 NB = 1776.2560 1-4 EEL = 24350.7114 VDWAALS = 52934.3335 EELEC = -485749.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 346759.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318028.0421 EKtot = 78086.8897 EPtot = -396114.9318 BOND = 1470.6223 ANGLE = 3755.5659 DIHED = 5409.6653 1-4 NB = 1756.9370 1-4 EEL = 24349.4764 VDWAALS = 52500.0893 EELEC = -485357.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 346760.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318028.4108 EKtot = 78144.9405 EPtot = -396173.3512 BOND = 1398.6378 ANGLE = 3749.7113 DIHED = 5410.1731 1-4 NB = 1796.1448 1-4 EEL = 24338.1935 VDWAALS = 52212.2094 EELEC = -485078.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 346761.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318030.0203 EKtot = 78334.3621 EPtot = -396364.3824 BOND = 1434.5006 ANGLE = 3680.4940 DIHED = 5401.9996 1-4 NB = 1759.3414 1-4 EEL = 24271.9427 VDWAALS = 52461.6598 EELEC = -485374.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6407E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 346762.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318028.7508 EKtot = 78353.9098 EPtot = -396382.6606 BOND = 1391.3744 ANGLE = 3665.1003 DIHED = 5401.4604 1-4 NB = 1794.3014 1-4 EEL = 24401.2867 VDWAALS = 52042.3842 EELEC = -485078.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 346763.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318029.2534 EKtot = 78198.5355 EPtot = -396227.7889 BOND = 1418.9166 ANGLE = 3757.4771 DIHED = 5428.4853 1-4 NB = 1789.2375 1-4 EEL = 24256.5060 VDWAALS = 52155.8732 EELEC = -485034.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 346764.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318029.6544 EKtot = 77960.3277 EPtot = -395989.9821 BOND = 1419.8519 ANGLE = 3708.3972 DIHED = 5399.1012 1-4 NB = 1795.1841 1-4 EEL = 24322.3927 VDWAALS = 52164.3118 EELEC = -484799.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 346765.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318029.8792 EKtot = 78007.3963 EPtot = -396037.2755 BOND = 1410.4756 ANGLE = 3643.8785 DIHED = 5361.6932 1-4 NB = 1815.8485 1-4 EEL = 24309.7462 VDWAALS = 52220.9969 EELEC = -484799.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 346766.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318027.4051 EKtot = 78071.0089 EPtot = -396098.4141 BOND = 1434.5650 ANGLE = 3714.2879 DIHED = 5377.4250 1-4 NB = 1780.0152 1-4 EEL = 24372.0204 VDWAALS = 51677.8429 EELEC = -484454.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 346767.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.8301 EKtot = 78171.0441 EPtot = -396199.8742 BOND = 1387.0371 ANGLE = 3716.4488 DIHED = 5387.3461 1-4 NB = 1775.7807 1-4 EEL = 24227.2708 VDWAALS = 52464.8438 EELEC = -485158.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 346768.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318027.6214 EKtot = 78391.5614 EPtot = -396419.1828 BOND = 1377.2840 ANGLE = 3750.1138 DIHED = 5389.4506 1-4 NB = 1766.9968 1-4 EEL = 24318.0501 VDWAALS = 52625.9948 EELEC = -485647.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 346769.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318030.1604 EKtot = 78112.9500 EPtot = -396143.1103 BOND = 1378.8454 ANGLE = 3700.3958 DIHED = 5391.7472 1-4 NB = 1769.5701 1-4 EEL = 24283.9769 VDWAALS = 52419.6588 EELEC = -485087.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 346770.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318027.4913 EKtot = 78066.7163 EPtot = -396094.2076 BOND = 1361.9424 ANGLE = 3716.0005 DIHED = 5393.2319 1-4 NB = 1816.7351 1-4 EEL = 24348.6327 VDWAALS = 52286.7139 EELEC = -485017.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 346771.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318029.6660 EKtot = 78076.3876 EPtot = -396106.0536 BOND = 1440.1159 ANGLE = 3682.2371 DIHED = 5400.4594 1-4 NB = 1795.9411 1-4 EEL = 24289.8650 VDWAALS = 52494.0004 EELEC = -485208.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 346772.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318029.6303 EKtot = 77944.6141 EPtot = -395974.2444 BOND = 1438.9609 ANGLE = 3714.5833 DIHED = 5405.5778 1-4 NB = 1802.7285 1-4 EEL = 24355.3955 VDWAALS = 52643.1151 EELEC = -485334.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 346773.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318028.6452 EKtot = 78208.1018 EPtot = -396236.7470 BOND = 1398.9509 ANGLE = 3743.9889 DIHED = 5411.4436 1-4 NB = 1763.9007 1-4 EEL = 24287.5196 VDWAALS = 52720.4497 EELEC = -485563.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9121E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 346774.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318029.2787 EKtot = 78371.0886 EPtot = -396400.3673 BOND = 1361.1232 ANGLE = 3737.3413 DIHED = 5397.0197 1-4 NB = 1805.8382 1-4 EEL = 24343.3464 VDWAALS = 52590.3967 EELEC = -485635.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 346775.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.6603 EKtot = 78128.1796 EPtot = -396155.8399 BOND = 1368.9494 ANGLE = 3732.9505 DIHED = 5389.1319 1-4 NB = 1780.3797 1-4 EEL = 24310.9170 VDWAALS = 52403.4654 EELEC = -485141.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 346776.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318029.8641 EKtot = 78231.2237 EPtot = -396261.0878 BOND = 1371.2432 ANGLE = 3721.4260 DIHED = 5343.5393 1-4 NB = 1776.7844 1-4 EEL = 24254.2345 VDWAALS = 52447.3052 EELEC = -485175.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 346777.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318030.0792 EKtot = 78370.0160 EPtot = -396400.0951 BOND = 1379.1259 ANGLE = 3713.5280 DIHED = 5384.2168 1-4 NB = 1774.1272 1-4 EEL = 24307.3323 VDWAALS = 52597.5988 EELEC = -485556.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 346778.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318028.0417 EKtot = 77883.9281 EPtot = -395911.9698 BOND = 1355.6333 ANGLE = 3751.5084 DIHED = 5367.0097 1-4 NB = 1792.3070 1-4 EEL = 24344.0264 VDWAALS = 52223.0555 EELEC = -484745.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 346779.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318029.3453 EKtot = 78175.2314 EPtot = -396204.5767 BOND = 1377.9865 ANGLE = 3677.1360 DIHED = 5406.2940 1-4 NB = 1821.2839 1-4 EEL = 24370.2208 VDWAALS = 52146.2470 EELEC = -485003.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 346780.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318027.2910 EKtot = 77796.0752 EPtot = -395823.3662 BOND = 1414.2666 ANGLE = 3692.4724 DIHED = 5393.0969 1-4 NB = 1790.4314 1-4 EEL = 24384.8104 VDWAALS = 52348.1206 EELEC = -484846.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 346781.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318029.5567 EKtot = 78398.0971 EPtot = -396427.6539 BOND = 1395.2813 ANGLE = 3721.1567 DIHED = 5406.4999 1-4 NB = 1796.7619 1-4 EEL = 24360.6669 VDWAALS = 52760.0332 EELEC = -485868.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 346782.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318028.9297 EKtot = 77964.3319 EPtot = -395993.2616 BOND = 1404.8918 ANGLE = 3681.4076 DIHED = 5435.6809 1-4 NB = 1763.6893 1-4 EEL = 24348.5386 VDWAALS = 51917.5068 EELEC = -484544.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 346783.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318027.9158 EKtot = 78094.2925 EPtot = -396122.2084 BOND = 1419.6698 ANGLE = 3703.4341 DIHED = 5410.7378 1-4 NB = 1793.8185 1-4 EEL = 24360.2993 VDWAALS = 52520.1993 EELEC = -485330.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7444E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 346784.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318028.2358 EKtot = 78245.4617 EPtot = -396273.6975 BOND = 1390.8404 ANGLE = 3674.9434 DIHED = 5422.9046 1-4 NB = 1808.2396 1-4 EEL = 24316.4479 VDWAALS = 52051.3997 EELEC = -484938.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 346785.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318029.0068 EKtot = 78293.2744 EPtot = -396322.2812 BOND = 1400.0003 ANGLE = 3742.7374 DIHED = 5397.1581 1-4 NB = 1808.2984 1-4 EEL = 24383.0461 VDWAALS = 52609.9506 EELEC = -485663.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 346786.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318025.5580 EKtot = 78064.9042 EPtot = -396090.4622 BOND = 1407.6415 ANGLE = 3727.3209 DIHED = 5442.7839 1-4 NB = 1776.6161 1-4 EEL = 24352.3313 VDWAALS = 52986.5436 EELEC = -485783.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 346787.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318028.7929 EKtot = 78132.4692 EPtot = -396161.2620 BOND = 1370.5182 ANGLE = 3725.9330 DIHED = 5383.7184 1-4 NB = 1786.6490 1-4 EEL = 24329.0724 VDWAALS = 52440.5521 EELEC = -485197.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 346788.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318029.4051 EKtot = 78279.3852 EPtot = -396308.7904 BOND = 1436.1957 ANGLE = 3687.5821 DIHED = 5407.7270 1-4 NB = 1784.2274 1-4 EEL = 24378.2603 VDWAALS = 52360.1320 EELEC = -485362.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 346789.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318027.0686 EKtot = 78049.7262 EPtot = -396076.7947 BOND = 1341.9365 ANGLE = 3792.9302 DIHED = 5420.3864 1-4 NB = 1779.4026 1-4 EEL = 24291.9042 VDWAALS = 52489.1546 EELEC = -485192.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 346790.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318028.5223 EKtot = 78190.5188 EPtot = -396219.0411 BOND = 1372.0038 ANGLE = 3695.3488 DIHED = 5380.7869 1-4 NB = 1783.5030 1-4 EEL = 24289.6999 VDWAALS = 52557.8883 EELEC = -485298.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 346791.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318026.3215 EKtot = 78194.6453 EPtot = -396220.9667 BOND = 1375.5130 ANGLE = 3742.5529 DIHED = 5377.7769 1-4 NB = 1823.0422 1-4 EEL = 24363.8312 VDWAALS = 52236.7302 EELEC = -485140.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 346792.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318028.3438 EKtot = 78340.0709 EPtot = -396368.4147 BOND = 1416.8097 ANGLE = 3729.5266 DIHED = 5393.6375 1-4 NB = 1787.8897 1-4 EEL = 24371.7116 VDWAALS = 52181.9313 EELEC = -485249.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 346793.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318028.0937 EKtot = 78183.4105 EPtot = -396211.5042 BOND = 1437.0354 ANGLE = 3709.4933 DIHED = 5387.4195 1-4 NB = 1797.8736 1-4 EEL = 24383.5878 VDWAALS = 52395.9588 EELEC = -485322.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 346794.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318027.6047 EKtot = 77908.2984 EPtot = -395935.9031 BOND = 1375.1567 ANGLE = 3661.2650 DIHED = 5445.6911 1-4 NB = 1774.9778 1-4 EEL = 24372.9814 VDWAALS = 52468.1308 EELEC = -485034.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 346795.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318027.5004 EKtot = 78056.6999 EPtot = -396084.2003 BOND = 1442.8836 ANGLE = 3671.1712 DIHED = 5390.0071 1-4 NB = 1779.6147 1-4 EEL = 24395.0352 VDWAALS = 52349.6815 EELEC = -485112.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 346796.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318028.5929 EKtot = 77951.3552 EPtot = -395979.9481 BOND = 1389.3947 ANGLE = 3682.4213 DIHED = 5421.4464 1-4 NB = 1781.5767 1-4 EEL = 24367.3970 VDWAALS = 52451.4163 EELEC = -485073.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 346797.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318029.9882 EKtot = 78506.4301 EPtot = -396536.4183 BOND = 1389.0628 ANGLE = 3749.3358 DIHED = 5428.5128 1-4 NB = 1799.7862 1-4 EEL = 24363.5825 VDWAALS = 52864.4422 EELEC = -486131.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 346798.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318027.4946 EKtot = 78398.3863 EPtot = -396425.8809 BOND = 1366.3767 ANGLE = 3832.9933 DIHED = 5387.5269 1-4 NB = 1775.5724 1-4 EEL = 24320.6613 VDWAALS = 52326.2481 EELEC = -485435.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 346799.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318029.2147 EKtot = 78065.5188 EPtot = -396094.7335 BOND = 1423.4953 ANGLE = 3640.2821 DIHED = 5373.7710 1-4 NB = 1779.4063 1-4 EEL = 24311.4997 VDWAALS = 52294.4862 EELEC = -484917.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 346800.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318029.1189 EKtot = 77990.3843 EPtot = -396019.5032 BOND = 1406.2232 ANGLE = 3735.2565 DIHED = 5361.5321 1-4 NB = 1798.3187 1-4 EEL = 24351.1851 VDWAALS = 52334.5949 EELEC = -485006.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 346800.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318029.0321 EKtot = 78139.5480 EPtot = -396168.5801 BOND = 1396.1668 ANGLE = 3708.1398 DIHED = 5397.5718 1-4 NB = 1790.8279 1-4 EEL = 24349.1497 VDWAALS = 52447.8587 EELEC = -485258.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7712E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 346800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0487 EKtot = 169.5126 EPtot = 169.8663 BOND = 29.8348 ANGLE = 44.8400 DIHED = 24.7849 1-4 NB = 18.3830 1-4 EEL = 42.3275 VDWAALS = 301.1053 EELEC = 368.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1731 Ewald error estimate: 0.4422E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8534.98 29.44 | Nonbond 19697.18 67.94 | Bond 4.16 0.01 | Angle 29.98 0.10 | Dihedral 119.24 0.41 | Shake 174.80 0.60 | RunMD 430.88 1.49 | Other 1.18 0.00 | ------------------------------ | Total 28992.40 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.73 3.09 | Build List 919.15 3.17 | --------------------------------- | Total 1815.88 6.26 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11382.06 39.26 | Exclude Masked 259.66 0.90 | Other 1257.87 4.34 | --------------------------------- | Total 12899.59 44.49 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 341.49 1.18 | Grid Charges 276.11 0.95 | Scalar Sum 1308.10 4.51 | Gradient Sum 460.59 1.59 | FFT 2539.97 8.76 | --------------------------------- | Total 4926.27 16.99 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.17 0.16 | Image Reassign 8.69 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 54.91 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 30547.06 seconds | Master Total CPU time: 30548.07 seconds 8.49 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 30628 seconds | Master Total wall time: 30629 seconds 8.51 hours