------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/13/2008 at 17:19:15 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod57.out | INPCRD: 116_1XCK_apo_temp320_prod56.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod57.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod57.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 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 = 500000, 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 = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 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 = 79400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 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) = 79401.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644431.3269 EKtot = 487303.7524 EPtot = -2131735.0793 BOND = 20564.0894 ANGLE = 54402.9997 DIHED = 76135.3456 1-4 NB = 25190.4529 1-4 EEL = 341302.3175 VDWAALS = 231598.8265 EELEC = -2880929.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 79402.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644442.8481 EKtot = 488439.1388 EPtot = -2132881.9869 BOND = 20343.4350 ANGLE = 53998.0679 DIHED = 76233.4955 1-4 NB = 25310.3373 1-4 EEL = 341652.9708 VDWAALS = 231552.0716 EELEC = -2881972.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 79403.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644434.3302 EKtot = 487742.8631 EPtot = -2132177.1933 BOND = 20357.7320 ANGLE = 54160.0879 DIHED = 76272.0002 1-4 NB = 25346.4719 1-4 EEL = 341604.3866 VDWAALS = 230933.7516 EELEC = -2880851.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 79404.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644433.6584 EKtot = 488262.6876 EPtot = -2132696.3461 BOND = 20574.1472 ANGLE = 54391.6120 DIHED = 76229.1123 1-4 NB = 25345.0622 1-4 EEL = 341198.3127 VDWAALS = 229765.0002 EELEC = -2880199.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 79405.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644428.8201 EKtot = 487857.6302 EPtot = -2132286.4502 BOND = 20297.9240 ANGLE = 54992.8487 DIHED = 76130.4265 1-4 NB = 25197.9481 1-4 EEL = 341206.9469 VDWAALS = 229815.5986 EELEC = -2879928.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 79406.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644427.8380 EKtot = 487618.0358 EPtot = -2132045.8739 BOND = 20508.1271 ANGLE = 54519.1845 DIHED = 76221.5516 1-4 NB = 25242.1013 1-4 EEL = 341413.3624 VDWAALS = 230361.7249 EELEC = -2880311.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 79407.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644430.0426 EKtot = 487070.9365 EPtot = -2131500.9791 BOND = 20437.2626 ANGLE = 54323.5614 DIHED = 76228.4871 1-4 NB = 25364.0108 1-4 EEL = 341300.5954 VDWAALS = 230573.0133 EELEC = -2879727.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 79408.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644430.8893 EKtot = 488492.9783 EPtot = -2132923.8676 BOND = 20251.7721 ANGLE = 54239.3948 DIHED = 76360.8773 1-4 NB = 25277.1157 1-4 EEL = 341589.4091 VDWAALS = 231629.8854 EELEC = -2882272.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 79409.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644430.8427 EKtot = 487107.2677 EPtot = -2131538.1104 BOND = 20403.6777 ANGLE = 54390.9359 DIHED = 76320.9724 1-4 NB = 25342.9524 1-4 EEL = 341557.5310 VDWAALS = 230784.4565 EELEC = -2880338.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 79410.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644428.3771 EKtot = 487072.2224 EPtot = -2131500.5995 BOND = 20515.5155 ANGLE = 54197.5612 DIHED = 76243.7039 1-4 NB = 25375.7226 1-4 EEL = 341581.8196 VDWAALS = 229982.7458 EELEC = -2879397.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 79411.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644433.1819 EKtot = 487507.2898 EPtot = -2131940.4717 BOND = 20728.8916 ANGLE = 53818.0704 DIHED = 76394.6673 1-4 NB = 25207.4485 1-4 EEL = 341345.7625 VDWAALS = 229289.8146 EELEC = -2878725.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 79412.000 TEMP(K) = 319.76 PRESS = 0.0 Etot = -1644434.5127 EKtot = 489153.2035 EPtot = -2133587.7162 BOND = 20506.6165 ANGLE = 54172.8826 DIHED = 76051.4077 1-4 NB = 25197.6085 1-4 EEL = 341650.0496 VDWAALS = 230399.9387 EELEC = -2881566.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 79413.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644434.0609 EKtot = 487204.6682 EPtot = -2131638.7291 BOND = 20442.9489 ANGLE = 54047.8301 DIHED = 76182.1089 1-4 NB = 25275.1391 1-4 EEL = 341506.3770 VDWAALS = 229887.6282 EELEC = -2878980.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 79414.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644430.5516 EKtot = 488531.5963 EPtot = -2132962.1479 BOND = 20633.2736 ANGLE = 54229.4801 DIHED = 76193.2587 1-4 NB = 25317.3957 1-4 EEL = 341343.6766 VDWAALS = 231864.7760 EELEC = -2882544.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 79415.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644430.9145 EKtot = 487607.7505 EPtot = -2132038.6650 BOND = 20349.0660 ANGLE = 54401.7986 DIHED = 76312.8995 1-4 NB = 25320.8523 1-4 EEL = 341384.0183 VDWAALS = 231106.6063 EELEC = -2880913.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 79416.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644438.6955 EKtot = 488342.7552 EPtot = -2132781.4508 BOND = 20481.2845 ANGLE = 53880.5376 DIHED = 76267.3309 1-4 NB = 25230.7693 1-4 EEL = 341450.9800 VDWAALS = 231265.3172 EELEC = -2881357.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 79417.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644436.3043 EKtot = 488365.2699 EPtot = -2132801.5742 BOND = 20508.7127 ANGLE = 53992.6302 DIHED = 76327.2365 1-4 NB = 25339.3029 1-4 EEL = 341571.4371 VDWAALS = 231247.7448 EELEC = -2881788.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 79418.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644436.7086 EKtot = 488033.8935 EPtot = -2132470.6021 BOND = 20465.4857 ANGLE = 54507.6974 DIHED = 76081.9520 1-4 NB = 25216.2885 1-4 EEL = 341254.7912 VDWAALS = 231232.1950 EELEC = -2881229.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 79419.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644434.2417 EKtot = 487848.2370 EPtot = -2132282.4787 BOND = 20569.4623 ANGLE = 54395.2778 DIHED = 76346.3566 1-4 NB = 25344.5818 1-4 EEL = 341629.2405 VDWAALS = 231618.1837 EELEC = -2882185.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 79420.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644428.1716 EKtot = 487213.6474 EPtot = -2131641.8190 BOND = 20606.0108 ANGLE = 54344.4896 DIHED = 76217.9843 1-4 NB = 25281.0431 1-4 EEL = 341152.6355 VDWAALS = 231239.2998 EELEC = -2880483.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 79421.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644433.9393 EKtot = 488598.4250 EPtot = -2133032.3643 BOND = 20327.7620 ANGLE = 54426.2752 DIHED = 76286.3602 1-4 NB = 25291.1715 1-4 EEL = 341406.9064 VDWAALS = 230688.4189 EELEC = -2881459.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 79422.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644434.0948 EKtot = 487353.0297 EPtot = -2131787.1245 BOND = 20524.0650 ANGLE = 54246.9937 DIHED = 76289.1972 1-4 NB = 25395.9762 1-4 EEL = 341437.8549 VDWAALS = 231714.9679 EELEC = -2881396.1794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 79423.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644430.2555 EKtot = 487677.2316 EPtot = -2132107.4871 BOND = 20589.3264 ANGLE = 54569.2013 DIHED = 76306.6294 1-4 NB = 25394.8241 1-4 EEL = 341632.1828 VDWAALS = 230570.8914 EELEC = -2881170.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 79424.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644436.8979 EKtot = 488136.1342 EPtot = -2132573.0321 BOND = 20483.9935 ANGLE = 54327.3811 DIHED = 76257.4161 1-4 NB = 25302.7182 1-4 EEL = 341378.8540 VDWAALS = 231836.3488 EELEC = -2882159.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 79425.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644423.8608 EKtot = 486981.4298 EPtot = -2131405.2906 BOND = 20668.3510 ANGLE = 54373.5816 DIHED = 76222.9526 1-4 NB = 25164.1774 1-4 EEL = 341287.8896 VDWAALS = 230547.4333 EELEC = -2879669.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 79426.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644431.5042 EKtot = 488100.6167 EPtot = -2132532.1210 BOND = 20382.0865 ANGLE = 54382.8234 DIHED = 76139.8687 1-4 NB = 25174.0504 1-4 EEL = 341193.0830 VDWAALS = 230367.8628 EELEC = -2880171.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 79427.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644434.2625 EKtot = 488282.9151 EPtot = -2132717.1776 BOND = 20510.1592 ANGLE = 54481.0966 DIHED = 76193.6478 1-4 NB = 25226.3847 1-4 EEL = 341525.1609 VDWAALS = 231205.0436 EELEC = -2881858.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 79428.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644436.2749 EKtot = 488509.3972 EPtot = -2132945.6721 BOND = 20605.7686 ANGLE = 54361.6693 DIHED = 76167.7100 1-4 NB = 25276.0296 1-4 EEL = 341332.6429 VDWAALS = 231114.4511 EELEC = -2881803.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 79429.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644433.9461 EKtot = 487693.0303 EPtot = -2132126.9763 BOND = 20482.4999 ANGLE = 54364.0829 DIHED = 76274.3333 1-4 NB = 25244.3252 1-4 EEL = 341432.9901 VDWAALS = 231581.6887 EELEC = -2881506.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 79430.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644434.1847 EKtot = 487810.2242 EPtot = -2132244.4089 BOND = 20298.7032 ANGLE = 54845.9696 DIHED = 76228.6932 1-4 NB = 25323.6200 1-4 EEL = 341295.9584 VDWAALS = 230241.1566 EELEC = -2880478.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 79431.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644429.9334 EKtot = 487926.9308 EPtot = -2132356.8643 BOND = 20631.4729 ANGLE = 54469.4250 DIHED = 76275.7483 1-4 NB = 25290.3575 1-4 EEL = 341346.2161 VDWAALS = 230559.1985 EELEC = -2880929.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 79432.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644434.7668 EKtot = 487946.3897 EPtot = -2132381.1565 BOND = 20670.4378 ANGLE = 54055.0874 DIHED = 76204.6272 1-4 NB = 25326.6800 1-4 EEL = 341361.2915 VDWAALS = 230202.9795 EELEC = -2880202.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 79433.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644434.9607 EKtot = 487875.7321 EPtot = -2132310.6928 BOND = 20549.8739 ANGLE = 54160.6055 DIHED = 76057.1873 1-4 NB = 25279.7580 1-4 EEL = 341293.2296 VDWAALS = 228879.5730 EELEC = -2878530.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 79434.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644430.4602 EKtot = 487376.5084 EPtot = -2131806.9685 BOND = 20578.8684 ANGLE = 54590.2181 DIHED = 76360.4377 1-4 NB = 25296.8913 1-4 EEL = 341386.1374 VDWAALS = 229299.8337 EELEC = -2879319.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 79435.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644431.4626 EKtot = 487763.6412 EPtot = -2132195.1038 BOND = 20545.8464 ANGLE = 54192.2672 DIHED = 76276.9858 1-4 NB = 25302.2750 1-4 EEL = 341317.4974 VDWAALS = 230660.2017 EELEC = -2880490.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 79436.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644431.9754 EKtot = 488090.0778 EPtot = -2132522.0532 BOND = 20460.3584 ANGLE = 54069.2204 DIHED = 76226.7056 1-4 NB = 25355.5259 1-4 EEL = 341590.6770 VDWAALS = 229456.6905 EELEC = -2879681.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 79437.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644432.2718 EKtot = 488684.5996 EPtot = -2133116.8714 BOND = 20377.2549 ANGLE = 54435.5671 DIHED = 76230.3193 1-4 NB = 25458.7082 1-4 EEL = 341544.7866 VDWAALS = 230549.4336 EELEC = -2881712.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 79438.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644431.0576 EKtot = 487768.6005 EPtot = -2132199.6581 BOND = 20664.9487 ANGLE = 54685.9702 DIHED = 76335.3108 1-4 NB = 25249.5725 1-4 EEL = 341222.2805 VDWAALS = 231577.6033 EELEC = -2881935.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 79439.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644443.2175 EKtot = 488929.4172 EPtot = -2133372.6347 BOND = 20445.3729 ANGLE = 54135.4536 DIHED = 76244.6374 1-4 NB = 25267.9729 1-4 EEL = 341467.4853 VDWAALS = 230756.5396 EELEC = -2881690.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 79440.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644431.8336 EKtot = 487240.6047 EPtot = -2131672.4383 BOND = 20520.4251 ANGLE = 54557.5044 DIHED = 76414.7724 1-4 NB = 25167.7480 1-4 EEL = 341051.5940 VDWAALS = 230743.4513 EELEC = -2880127.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 79441.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644434.5060 EKtot = 487891.3676 EPtot = -2132325.8736 BOND = 20680.4247 ANGLE = 54378.9072 DIHED = 76013.8740 1-4 NB = 25117.1956 1-4 EEL = 341071.0915 VDWAALS = 230904.2151 EELEC = -2880491.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 79442.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644432.3581 EKtot = 488261.8682 EPtot = -2132694.2263 BOND = 20701.1917 ANGLE = 54057.7333 DIHED = 76221.7291 1-4 NB = 25167.5126 1-4 EEL = 341375.7932 VDWAALS = 230852.0860 EELEC = -2881070.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 79443.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644432.6019 EKtot = 487402.7945 EPtot = -2131835.3963 BOND = 20413.4650 ANGLE = 54463.8424 DIHED = 76149.2817 1-4 NB = 25276.5680 1-4 EEL = 341507.1881 VDWAALS = 229966.1356 EELEC = -2879611.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 79444.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644435.4177 EKtot = 487784.9940 EPtot = -2132220.4117 BOND = 20622.7218 ANGLE = 54246.8326 DIHED = 76334.0140 1-4 NB = 25192.0326 1-4 EEL = 341252.8634 VDWAALS = 230023.1374 EELEC = -2879892.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 79445.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644426.9155 EKtot = 487100.3009 EPtot = -2131527.2163 BOND = 20425.0293 ANGLE = 54270.0214 DIHED = 76454.2640 1-4 NB = 25301.1391 1-4 EEL = 341258.4671 VDWAALS = 229664.8887 EELEC = -2878901.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 79446.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644433.5029 EKtot = 487958.5064 EPtot = -2132392.0093 BOND = 20412.8033 ANGLE = 54309.9707 DIHED = 76371.3479 1-4 NB = 25190.6157 1-4 EEL = 341246.1400 VDWAALS = 231154.1335 EELEC = -2881077.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 79447.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644435.5519 EKtot = 488237.9035 EPtot = -2132673.4554 BOND = 20337.1422 ANGLE = 54510.8069 DIHED = 76250.7482 1-4 NB = 25267.7697 1-4 EEL = 341072.6950 VDWAALS = 230397.1544 EELEC = -2880509.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 79448.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644435.7197 EKtot = 487662.2745 EPtot = -2132097.9942 BOND = 20410.5189 ANGLE = 54467.1548 DIHED = 76265.5786 1-4 NB = 25294.8391 1-4 EEL = 341558.3490 VDWAALS = 230235.9667 EELEC = -2880330.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 79449.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644439.6054 EKtot = 488021.5396 EPtot = -2132461.1450 BOND = 20641.3489 ANGLE = 54491.9598 DIHED = 76195.8363 1-4 NB = 25180.4353 1-4 EEL = 341487.4027 VDWAALS = 231422.5759 EELEC = -2881880.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 79450.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644436.0512 EKtot = 487752.2878 EPtot = -2132188.3390 BOND = 20318.9139 ANGLE = 54240.2548 DIHED = 76319.9781 1-4 NB = 25298.4117 1-4 EEL = 341200.8503 VDWAALS = 230168.6498 EELEC = -2879735.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 79451.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644438.5819 EKtot = 487482.7877 EPtot = -2131921.3696 BOND = 20613.4116 ANGLE = 54314.0696 DIHED = 76221.9673 1-4 NB = 25342.1774 1-4 EEL = 341637.7118 VDWAALS = 230257.3376 EELEC = -2880308.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 79452.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644431.6367 EKtot = 487645.5989 EPtot = -2132077.2357 BOND = 20594.7077 ANGLE = 54025.1859 DIHED = 76339.4256 1-4 NB = 25220.8778 1-4 EEL = 341596.3617 VDWAALS = 231278.7925 EELEC = -2881132.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 79453.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644430.6835 EKtot = 487523.8484 EPtot = -2131954.5319 BOND = 20500.9321 ANGLE = 54249.6679 DIHED = 76304.2749 1-4 NB = 25265.9633 1-4 EEL = 341203.0690 VDWAALS = 230944.7574 EELEC = -2880423.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 79454.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644434.8577 EKtot = 488223.2788 EPtot = -2132658.1365 BOND = 20545.9273 ANGLE = 54386.5311 DIHED = 76251.4762 1-4 NB = 25179.7417 1-4 EEL = 341363.1377 VDWAALS = 231821.6378 EELEC = -2882206.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 79455.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644436.1821 EKtot = 487881.5885 EPtot = -2132317.7706 BOND = 20399.2106 ANGLE = 54327.8458 DIHED = 76227.1583 1-4 NB = 25372.7765 1-4 EEL = 341193.0578 VDWAALS = 231414.7982 EELEC = -2881252.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 79456.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644438.1801 EKtot = 488800.5800 EPtot = -2133238.7601 BOND = 20353.0304 ANGLE = 54201.3816 DIHED = 76273.2764 1-4 NB = 25128.9174 1-4 EEL = 341396.4730 VDWAALS = 230346.5261 EELEC = -2880938.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 79457.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644431.8226 EKtot = 487629.0881 EPtot = -2132060.9107 BOND = 20726.6670 ANGLE = 54240.7441 DIHED = 76320.0108 1-4 NB = 25249.8598 1-4 EEL = 341230.7517 VDWAALS = 231185.1161 EELEC = -2881014.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 79458.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644435.5625 EKtot = 488456.5991 EPtot = -2132892.1616 BOND = 20535.7999 ANGLE = 54308.2080 DIHED = 76284.4699 1-4 NB = 25276.9358 1-4 EEL = 341206.6891 VDWAALS = 230357.9327 EELEC = -2880862.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 79459.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644432.8147 EKtot = 487637.2798 EPtot = -2132070.0946 BOND = 20403.9179 ANGLE = 54489.0886 DIHED = 76334.8258 1-4 NB = 25214.9255 1-4 EEL = 341414.4471 VDWAALS = 229990.5510 EELEC = -2879917.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 79460.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644437.1090 EKtot = 487993.1049 EPtot = -2132430.2140 BOND = 20634.7565 ANGLE = 54526.3080 DIHED = 76478.4098 1-4 NB = 25147.5585 1-4 EEL = 341168.1408 VDWAALS = 231329.3756 EELEC = -2881714.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 79461.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644438.0228 EKtot = 488624.6675 EPtot = -2133062.6902 BOND = 20613.2651 ANGLE = 54418.7552 DIHED = 76394.1889 1-4 NB = 25235.7459 1-4 EEL = 341208.5915 VDWAALS = 230107.9882 EELEC = -2881041.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 79462.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644430.1161 EKtot = 488098.9556 EPtot = -2132529.0718 BOND = 20530.8988 ANGLE = 54404.1034 DIHED = 76312.6340 1-4 NB = 25169.4796 1-4 EEL = 341516.2750 VDWAALS = 230362.0052 EELEC = -2880824.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 79463.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644430.7972 EKtot = 487587.9700 EPtot = -2132018.7672 BOND = 20491.6636 ANGLE = 54569.2140 DIHED = 76175.9529 1-4 NB = 25129.7935 1-4 EEL = 341285.3506 VDWAALS = 231776.6294 EELEC = -2881447.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 79464.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644430.4599 EKtot = 487519.7939 EPtot = -2131950.2538 BOND = 20340.7021 ANGLE = 54641.3257 DIHED = 76072.3607 1-4 NB = 25266.1272 1-4 EEL = 341339.1945 VDWAALS = 230787.7300 EELEC = -2880397.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 79465.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644431.6039 EKtot = 487843.5980 EPtot = -2132275.2019 BOND = 20548.2243 ANGLE = 54412.0891 DIHED = 76154.6208 1-4 NB = 25409.9168 1-4 EEL = 341379.9423 VDWAALS = 230361.4460 EELEC = -2880541.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 79466.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644442.7966 EKtot = 488205.0611 EPtot = -2132647.8577 BOND = 20542.1563 ANGLE = 54013.5637 DIHED = 76322.1563 1-4 NB = 25241.7471 1-4 EEL = 341312.2335 VDWAALS = 229661.4536 EELEC = -2879741.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 79467.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644440.8564 EKtot = 487906.6946 EPtot = -2132347.5510 BOND = 20393.9708 ANGLE = 54301.6943 DIHED = 76177.6935 1-4 NB = 25301.0669 1-4 EEL = 341253.5957 VDWAALS = 229951.3882 EELEC = -2879726.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 79468.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644438.4117 EKtot = 488019.6745 EPtot = -2132458.0862 BOND = 20357.7372 ANGLE = 54176.8845 DIHED = 76243.8729 1-4 NB = 25278.3026 1-4 EEL = 341212.8180 VDWAALS = 231004.3633 EELEC = -2880732.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 79469.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644433.8300 EKtot = 487835.1436 EPtot = -2132268.9736 BOND = 20668.3827 ANGLE = 54291.7247 DIHED = 76282.8969 1-4 NB = 25320.4730 1-4 EEL = 341558.0184 VDWAALS = 230875.6170 EELEC = -2881266.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 79470.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644439.6715 EKtot = 488426.8324 EPtot = -2132866.5039 BOND = 20545.2676 ANGLE = 54220.5501 DIHED = 76258.4644 1-4 NB = 25226.0269 1-4 EEL = 341292.2691 VDWAALS = 230592.1732 EELEC = -2881001.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 79471.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644436.4883 EKtot = 487789.3813 EPtot = -2132225.8696 BOND = 20490.6921 ANGLE = 54122.2809 DIHED = 76236.4940 1-4 NB = 25303.3740 1-4 EEL = 341333.3861 VDWAALS = 229935.3861 EELEC = -2879647.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 79472.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644423.0729 EKtot = 487517.5226 EPtot = -2131940.5955 BOND = 20425.3307 ANGLE = 54437.8060 DIHED = 76127.2766 1-4 NB = 25252.0240 1-4 EEL = 341350.6251 VDWAALS = 230895.3049 EELEC = -2880428.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 79473.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644430.0313 EKtot = 487816.6382 EPtot = -2132246.6695 BOND = 20456.9645 ANGLE = 54022.1401 DIHED = 76068.5028 1-4 NB = 25230.0243 1-4 EEL = 341475.5876 VDWAALS = 230131.0623 EELEC = -2879630.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 79474.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644430.8061 EKtot = 487968.9457 EPtot = -2132399.7518 BOND = 20453.0446 ANGLE = 54050.2528 DIHED = 76242.6937 1-4 NB = 25398.0407 1-4 EEL = 341386.6020 VDWAALS = 230170.3266 EELEC = -2880100.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 79475.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644429.5837 EKtot = 488241.3534 EPtot = -2132670.9371 BOND = 20520.5419 ANGLE = 54199.9017 DIHED = 76156.6912 1-4 NB = 25355.1289 1-4 EEL = 341355.5677 VDWAALS = 230637.7772 EELEC = -2880896.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 79476.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644427.5129 EKtot = 488208.0925 EPtot = -2132635.6054 BOND = 20369.2177 ANGLE = 54567.4980 DIHED = 76354.6264 1-4 NB = 25312.4589 1-4 EEL = 341274.0720 VDWAALS = 230064.1644 EELEC = -2880577.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 79477.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644432.6624 EKtot = 488480.6149 EPtot = -2132913.2773 BOND = 20478.8065 ANGLE = 54040.0667 DIHED = 76219.8663 1-4 NB = 25161.2917 1-4 EEL = 341181.8813 VDWAALS = 230257.8909 EELEC = -2880253.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 79478.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644432.2716 EKtot = 487430.8470 EPtot = -2131863.1187 BOND = 20541.2221 ANGLE = 54580.5137 DIHED = 76325.6947 1-4 NB = 25219.9476 1-4 EEL = 341357.0702 VDWAALS = 231067.9398 EELEC = -2880955.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 79479.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644437.9492 EKtot = 487831.5431 EPtot = -2132269.4923 BOND = 20277.5979 ANGLE = 54178.8419 DIHED = 76307.3889 1-4 NB = 25359.7207 1-4 EEL = 341347.1171 VDWAALS = 229482.1190 EELEC = -2879222.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 79480.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644433.0283 EKtot = 488307.2580 EPtot = -2132740.2863 BOND = 20434.5980 ANGLE = 54036.7935 DIHED = 76446.4905 1-4 NB = 25329.7589 1-4 EEL = 341396.8865 VDWAALS = 230014.4562 EELEC = -2880399.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 79481.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644433.7364 EKtot = 488599.0263 EPtot = -2133032.7627 BOND = 20277.5853 ANGLE = 54035.6068 DIHED = 76260.9609 1-4 NB = 25136.5737 1-4 EEL = 341436.8476 VDWAALS = 229835.7305 EELEC = -2880016.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 79482.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644430.2471 EKtot = 487222.7158 EPtot = -2131652.9629 BOND = 20409.2762 ANGLE = 54119.3647 DIHED = 76210.9007 1-4 NB = 25251.2462 1-4 EEL = 341438.8469 VDWAALS = 230090.4452 EELEC = -2879173.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 79483.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644430.3951 EKtot = 487452.3910 EPtot = -2131882.7861 BOND = 20202.2892 ANGLE = 54277.5423 DIHED = 76376.0301 1-4 NB = 25262.1990 1-4 EEL = 341407.3292 VDWAALS = 231265.8701 EELEC = -2880674.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 79484.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644430.3207 EKtot = 487895.2452 EPtot = -2132325.5659 BOND = 20479.7023 ANGLE = 54035.7916 DIHED = 76430.1022 1-4 NB = 25091.0049 1-4 EEL = 341055.5660 VDWAALS = 230043.4742 EELEC = -2879461.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 79485.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644429.7570 EKtot = 487023.1926 EPtot = -2131452.9496 BOND = 20600.5001 ANGLE = 54294.0888 DIHED = 76398.5947 1-4 NB = 25242.8460 1-4 EEL = 341063.9478 VDWAALS = 230193.0123 EELEC = -2879245.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 79486.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644428.8911 EKtot = 487921.5657 EPtot = -2132350.4568 BOND = 20234.7024 ANGLE = 54338.7091 DIHED = 76261.0838 1-4 NB = 25356.5413 1-4 EEL = 341838.8500 VDWAALS = 230568.0898 EELEC = -2880948.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 79487.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644431.9674 EKtot = 487320.1884 EPtot = -2131752.1558 BOND = 20530.2750 ANGLE = 54224.1518 DIHED = 76093.0255 1-4 NB = 25295.9214 1-4 EEL = 341225.1910 VDWAALS = 230993.3230 EELEC = -2880114.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 79488.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644440.5300 EKtot = 488104.1360 EPtot = -2132544.6660 BOND = 20165.5559 ANGLE = 54332.7793 DIHED = 76278.4235 1-4 NB = 25306.6952 1-4 EEL = 341465.2038 VDWAALS = 229245.2917 EELEC = -2879338.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 79489.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644435.2687 EKtot = 488135.9802 EPtot = -2132571.2489 BOND = 20368.8040 ANGLE = 54538.3006 DIHED = 76131.2844 1-4 NB = 25229.2625 1-4 EEL = 341263.2171 VDWAALS = 230777.5108 EELEC = -2880879.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 79490.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644435.4902 EKtot = 487580.1794 EPtot = -2132015.6696 BOND = 20518.5020 ANGLE = 54186.9231 DIHED = 76175.6465 1-4 NB = 25280.8074 1-4 EEL = 341677.0874 VDWAALS = 230862.2680 EELEC = -2880716.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 79491.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644439.2552 EKtot = 487798.0911 EPtot = -2132237.3463 BOND = 20219.7465 ANGLE = 54400.4274 DIHED = 76230.7158 1-4 NB = 25307.1528 1-4 EEL = 341354.0635 VDWAALS = 230044.7308 EELEC = -2879794.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 79492.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644433.8170 EKtot = 488205.1236 EPtot = -2132638.9406 BOND = 20310.4917 ANGLE = 54122.6687 DIHED = 76236.5624 1-4 NB = 25204.4195 1-4 EEL = 341431.4725 VDWAALS = 230481.7633 EELEC = -2880426.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 79493.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644430.5101 EKtot = 487897.5936 EPtot = -2132328.1037 BOND = 20371.0664 ANGLE = 54536.4304 DIHED = 76196.9821 1-4 NB = 25190.4586 1-4 EEL = 341129.7043 VDWAALS = 231126.0862 EELEC = -2880878.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 79494.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644432.6843 EKtot = 487979.9233 EPtot = -2132412.6075 BOND = 20488.1340 ANGLE = 54474.5667 DIHED = 76254.0173 1-4 NB = 25145.3527 1-4 EEL = 341170.6614 VDWAALS = 229772.9381 EELEC = -2879718.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 79495.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644430.6838 EKtot = 487856.8112 EPtot = -2132287.4950 BOND = 20388.1755 ANGLE = 54479.6753 DIHED = 76335.4531 1-4 NB = 25346.9069 1-4 EEL = 341218.9000 VDWAALS = 230083.5751 EELEC = -2880140.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 79496.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644432.8208 EKtot = 487800.3162 EPtot = -2132233.1370 BOND = 20173.9742 ANGLE = 54496.1525 DIHED = 76304.9718 1-4 NB = 25221.2978 1-4 EEL = 341333.2732 VDWAALS = 231187.2765 EELEC = -2880950.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 79497.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644432.2721 EKtot = 487869.4348 EPtot = -2132301.7069 BOND = 20476.8013 ANGLE = 54067.0111 DIHED = 76285.1733 1-4 NB = 25323.1963 1-4 EEL = 341341.1359 VDWAALS = 231755.9687 EELEC = -2881550.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 79498.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644434.7582 EKtot = 488628.4835 EPtot = -2133063.2416 BOND = 20560.0923 ANGLE = 54073.2901 DIHED = 76258.4432 1-4 NB = 25264.6777 1-4 EEL = 341439.8222 VDWAALS = 231167.0506 EELEC = -2881826.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 79499.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644435.6363 EKtot = 487267.0251 EPtot = -2131702.6614 BOND = 20419.4259 ANGLE = 54222.9680 DIHED = 76324.5503 1-4 NB = 25319.0119 1-4 EEL = 341339.9269 VDWAALS = 230247.6892 EELEC = -2879576.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 79500.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644436.1194 EKtot = 488140.9729 EPtot = -2132577.0923 BOND = 20452.9832 ANGLE = 53953.9687 DIHED = 76212.9697 1-4 NB = 25377.5348 1-4 EEL = 341412.4321 VDWAALS = 230628.4239 EELEC = -2880615.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 79501.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644433.4556 EKtot = 488150.9069 EPtot = -2132584.3624 BOND = 20504.8577 ANGLE = 54348.8207 DIHED = 76343.8790 1-4 NB = 25394.3459 1-4 EEL = 341396.9746 VDWAALS = 231210.9083 EELEC = -2881784.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 79502.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644433.2674 EKtot = 487957.5052 EPtot = -2132390.7726 BOND = 20639.2997 ANGLE = 54507.0473 DIHED = 76249.0622 1-4 NB = 25377.4703 1-4 EEL = 341369.0678 VDWAALS = 230522.7745 EELEC = -2881055.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 79503.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644432.5679 EKtot = 487019.7213 EPtot = -2131452.2892 BOND = 20408.5804 ANGLE = 54088.5204 DIHED = 76268.0294 1-4 NB = 25248.8217 1-4 EEL = 341436.9848 VDWAALS = 230482.2290 EELEC = -2879385.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 79504.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644428.5663 EKtot = 487720.2466 EPtot = -2132148.8130 BOND = 20330.6611 ANGLE = 54180.2164 DIHED = 76333.6216 1-4 NB = 25240.7522 1-4 EEL = 341378.2513 VDWAALS = 230787.0307 EELEC = -2880399.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 79505.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644426.4761 EKtot = 487997.9006 EPtot = -2132424.3767 BOND = 20382.2380 ANGLE = 54453.6784 DIHED = 76227.1210 1-4 NB = 25171.5340 1-4 EEL = 341288.8359 VDWAALS = 230399.6786 EELEC = -2880347.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 79506.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644424.2388 EKtot = 487486.1250 EPtot = -2131910.3638 BOND = 20491.2716 ANGLE = 54144.4246 DIHED = 76305.9477 1-4 NB = 25329.9373 1-4 EEL = 341455.0528 VDWAALS = 230684.1603 EELEC = -2880321.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 79507.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644422.7536 EKtot = 486722.6843 EPtot = -2131145.4380 BOND = 20357.1706 ANGLE = 54363.2799 DIHED = 76278.1959 1-4 NB = 25285.2889 1-4 EEL = 341263.5750 VDWAALS = 231493.9334 EELEC = -2880186.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 79508.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644433.1946 EKtot = 487440.2841 EPtot = -2131873.4787 BOND = 20531.7505 ANGLE = 53985.9800 DIHED = 76105.5332 1-4 NB = 25318.8229 1-4 EEL = 341484.7291 VDWAALS = 229810.0625 EELEC = -2879110.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 79509.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644429.2704 EKtot = 487649.8908 EPtot = -2132079.1613 BOND = 20479.9555 ANGLE = 54115.1528 DIHED = 76352.9923 1-4 NB = 25289.3395 1-4 EEL = 341193.0962 VDWAALS = 230790.5189 EELEC = -2880300.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 79510.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644432.3669 EKtot = 487866.0315 EPtot = -2132298.3984 BOND = 20410.6688 ANGLE = 54147.0357 DIHED = 76319.3076 1-4 NB = 25231.7972 1-4 EEL = 341035.9107 VDWAALS = 231182.4667 EELEC = -2880625.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 79511.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644428.6076 EKtot = 487956.2312 EPtot = -2132384.8388 BOND = 20477.6091 ANGLE = 54029.0976 DIHED = 76440.0243 1-4 NB = 25249.4437 1-4 EEL = 341625.8128 VDWAALS = 230580.5921 EELEC = -2880787.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 79512.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644430.1258 EKtot = 487240.4325 EPtot = -2131670.5583 BOND = 20237.7939 ANGLE = 54086.4622 DIHED = 76233.9876 1-4 NB = 25414.2585 1-4 EEL = 341518.5436 VDWAALS = 231399.6925 EELEC = -2880561.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 79513.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644439.0196 EKtot = 488362.4120 EPtot = -2132801.4316 BOND = 20233.6718 ANGLE = 54225.0858 DIHED = 76241.9146 1-4 NB = 25347.4733 1-4 EEL = 341606.1125 VDWAALS = 230850.8454 EELEC = -2881306.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 79514.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644433.4882 EKtot = 487067.2126 EPtot = -2131500.7007 BOND = 20472.9301 ANGLE = 54151.0564 DIHED = 76295.9020 1-4 NB = 25238.7216 1-4 EEL = 341201.4860 VDWAALS = 230627.1379 EELEC = -2879487.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 79515.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644427.5781 EKtot = 487612.7313 EPtot = -2132040.3095 BOND = 20494.5828 ANGLE = 54189.8770 DIHED = 76253.5810 1-4 NB = 25206.5307 1-4 EEL = 341581.6808 VDWAALS = 230697.8066 EELEC = -2880464.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 79516.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644432.9192 EKtot = 488399.5403 EPtot = -2132832.4595 BOND = 20551.6612 ANGLE = 53981.0271 DIHED = 76226.5945 1-4 NB = 25151.7733 1-4 EEL = 341167.9912 VDWAALS = 230515.4715 EELEC = -2880426.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 79517.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644426.1304 EKtot = 487729.2905 EPtot = -2132155.4209 BOND = 20458.9743 ANGLE = 54582.9594 DIHED = 76304.6112 1-4 NB = 25285.6737 1-4 EEL = 341036.2636 VDWAALS = 230158.5973 EELEC = -2879982.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 79518.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644430.0195 EKtot = 487580.2503 EPtot = -2132010.2698 BOND = 20572.9673 ANGLE = 54331.2595 DIHED = 76015.2157 1-4 NB = 25167.3730 1-4 EEL = 341149.4955 VDWAALS = 232016.0083 EELEC = -2881262.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 79519.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644437.4809 EKtot = 488695.9837 EPtot = -2133133.4646 BOND = 20453.3201 ANGLE = 53994.8461 DIHED = 76125.1475 1-4 NB = 25222.6092 1-4 EEL = 341458.1418 VDWAALS = 229959.2732 EELEC = -2880346.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 79520.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644432.7562 EKtot = 488121.6580 EPtot = -2132554.4141 BOND = 20381.4989 ANGLE = 54106.1580 DIHED = 76139.6678 1-4 NB = 25269.5579 1-4 EEL = 341291.4634 VDWAALS = 230548.6243 EELEC = -2880291.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 79521.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644428.9469 EKtot = 487319.0065 EPtot = -2131747.9534 BOND = 20462.5925 ANGLE = 54318.8099 DIHED = 76148.3116 1-4 NB = 25227.9004 1-4 EEL = 341053.8340 VDWAALS = 230606.6240 EELEC = -2879566.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 79522.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644440.0007 EKtot = 488279.3052 EPtot = -2132719.3058 BOND = 20414.1155 ANGLE = 54159.4606 DIHED = 76191.7480 1-4 NB = 25255.5297 1-4 EEL = 341336.5103 VDWAALS = 231555.7571 EELEC = -2881632.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 79523.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644434.8379 EKtot = 488107.3065 EPtot = -2132542.1445 BOND = 20574.4550 ANGLE = 53798.2229 DIHED = 76122.8660 1-4 NB = 25266.3100 1-4 EEL = 341572.1836 VDWAALS = 230947.6318 EELEC = -2880823.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 79524.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644438.5147 EKtot = 487822.4545 EPtot = -2132260.9692 BOND = 20249.1783 ANGLE = 54127.9498 DIHED = 76201.9709 1-4 NB = 25259.6790 1-4 EEL = 341446.8893 VDWAALS = 231198.6682 EELEC = -2880745.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 79525.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644427.5526 EKtot = 487593.2208 EPtot = -2132020.7734 BOND = 20491.9942 ANGLE = 54207.5652 DIHED = 76143.6945 1-4 NB = 25243.3202 1-4 EEL = 341353.8738 VDWAALS = 230326.3748 EELEC = -2879787.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 79526.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644430.8452 EKtot = 487457.6409 EPtot = -2131888.4860 BOND = 20490.4814 ANGLE = 53937.1272 DIHED = 76417.3093 1-4 NB = 25203.9611 1-4 EEL = 341331.4004 VDWAALS = 230485.9654 EELEC = -2879754.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 79527.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644433.8532 EKtot = 487647.4328 EPtot = -2132081.2859 BOND = 20636.5025 ANGLE = 54108.8863 DIHED = 76314.0556 1-4 NB = 25329.1263 1-4 EEL = 341275.4192 VDWAALS = 230473.8840 EELEC = -2880219.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 79528.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644432.6359 EKtot = 487490.8427 EPtot = -2131923.4786 BOND = 20364.5442 ANGLE = 54576.1179 DIHED = 76192.3967 1-4 NB = 25247.8326 1-4 EEL = 341498.1748 VDWAALS = 230836.3634 EELEC = -2880638.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 79529.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644435.5281 EKtot = 488020.5168 EPtot = -2132456.0449 BOND = 20437.1107 ANGLE = 54362.6417 DIHED = 76318.9484 1-4 NB = 25138.5659 1-4 EEL = 341355.1845 VDWAALS = 230743.3817 EELEC = -2880811.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 79530.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644428.9718 EKtot = 487796.8767 EPtot = -2132225.8485 BOND = 20720.5164 ANGLE = 54475.9250 DIHED = 76260.1175 1-4 NB = 25250.7750 1-4 EEL = 341302.8214 VDWAALS = 231420.2387 EELEC = -2881656.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 79531.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644432.3977 EKtot = 487845.0494 EPtot = -2132277.4471 BOND = 20513.3986 ANGLE = 54102.5815 DIHED = 76199.4623 1-4 NB = 25301.9527 1-4 EEL = 341115.0057 VDWAALS = 230877.6054 EELEC = -2880387.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 79532.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644429.1143 EKtot = 487761.7364 EPtot = -2132190.8507 BOND = 20509.7541 ANGLE = 54256.6782 DIHED = 76266.3090 1-4 NB = 25201.6021 1-4 EEL = 341387.0280 VDWAALS = 231355.7819 EELEC = -2881168.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 79533.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644430.4053 EKtot = 488685.7931 EPtot = -2133116.1985 BOND = 20386.0597 ANGLE = 54502.5594 DIHED = 76156.5481 1-4 NB = 25214.3835 1-4 EEL = 341275.8787 VDWAALS = 229305.2950 EELEC = -2879956.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 79534.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644431.0261 EKtot = 488245.6745 EPtot = -2132676.7006 BOND = 20467.6862 ANGLE = 54098.2467 DIHED = 76336.6348 1-4 NB = 25306.1902 1-4 EEL = 341431.0880 VDWAALS = 230851.6513 EELEC = -2881168.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 79535.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644429.1842 EKtot = 488425.5338 EPtot = -2132854.7180 BOND = 20434.5424 ANGLE = 54257.6765 DIHED = 76204.5590 1-4 NB = 25264.1322 1-4 EEL = 341336.2975 VDWAALS = 231897.1254 EELEC = -2882249.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 79536.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644434.6223 EKtot = 487905.2137 EPtot = -2132339.8360 BOND = 20269.3881 ANGLE = 54388.4761 DIHED = 76124.3887 1-4 NB = 25281.0351 1-4 EEL = 341272.6264 VDWAALS = 228931.4738 EELEC = -2878607.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 79537.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644434.2409 EKtot = 488030.3584 EPtot = -2132464.5993 BOND = 20423.2984 ANGLE = 54211.2227 DIHED = 76104.3937 1-4 NB = 25133.6549 1-4 EEL = 340933.3329 VDWAALS = 231228.1907 EELEC = -2880498.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 79538.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644431.3560 EKtot = 487611.0943 EPtot = -2132042.4503 BOND = 20574.2596 ANGLE = 54260.9207 DIHED = 76047.9577 1-4 NB = 25202.3805 1-4 EEL = 341277.1521 VDWAALS = 231134.5117 EELEC = -2880539.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 79539.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644434.2295 EKtot = 488091.0326 EPtot = -2132525.2621 BOND = 20520.2819 ANGLE = 54256.1768 DIHED = 76257.6394 1-4 NB = 25225.4023 1-4 EEL = 341116.1118 VDWAALS = 230793.8250 EELEC = -2880694.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 79540.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644433.1647 EKtot = 487904.2393 EPtot = -2132337.4040 BOND = 20406.2296 ANGLE = 54237.5696 DIHED = 76365.6611 1-4 NB = 25292.3697 1-4 EEL = 341672.3930 VDWAALS = 230899.9361 EELEC = -2881211.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 79541.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644432.2329 EKtot = 488415.2779 EPtot = -2132847.5108 BOND = 20549.4360 ANGLE = 54304.3563 DIHED = 76336.1885 1-4 NB = 25305.6590 1-4 EEL = 341232.6515 VDWAALS = 231655.0144 EELEC = -2882230.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 79542.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644428.1118 EKtot = 488408.8426 EPtot = -2132836.9545 BOND = 20464.8178 ANGLE = 54430.4047 DIHED = 76064.9902 1-4 NB = 25173.9342 1-4 EEL = 340983.6280 VDWAALS = 231611.9588 EELEC = -2881566.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 79543.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644431.9368 EKtot = 487492.4806 EPtot = -2131924.4174 BOND = 20456.9171 ANGLE = 54250.6214 DIHED = 76310.1109 1-4 NB = 25290.9501 1-4 EEL = 341113.1266 VDWAALS = 229622.7481 EELEC = -2878968.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 79544.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644431.0356 EKtot = 487945.5603 EPtot = -2132376.5959 BOND = 20477.5309 ANGLE = 54615.3211 DIHED = 76201.2186 1-4 NB = 25208.6859 1-4 EEL = 341121.0081 VDWAALS = 230379.7172 EELEC = -2880380.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 79545.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644422.5893 EKtot = 487683.0629 EPtot = -2132105.6522 BOND = 20644.1700 ANGLE = 54564.6690 DIHED = 76457.2207 1-4 NB = 25162.4862 1-4 EEL = 341208.5092 VDWAALS = 230595.6678 EELEC = -2880738.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 79546.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644425.8291 EKtot = 488057.9254 EPtot = -2132483.7545 BOND = 20597.7725 ANGLE = 53927.1898 DIHED = 76115.6062 1-4 NB = 25379.4076 1-4 EEL = 341040.9931 VDWAALS = 231299.5382 EELEC = -2880844.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 79547.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644431.8162 EKtot = 487423.5090 EPtot = -2131855.3252 BOND = 20445.5559 ANGLE = 54427.5114 DIHED = 76352.8129 1-4 NB = 25264.2722 1-4 EEL = 341259.8978 VDWAALS = 230270.9331 EELEC = -2879876.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 79548.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644424.0389 EKtot = 487525.8301 EPtot = -2131949.8691 BOND = 20497.3975 ANGLE = 54138.2765 DIHED = 76314.9323 1-4 NB = 25271.6414 1-4 EEL = 341389.4392 VDWAALS = 232034.7812 EELEC = -2881596.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 79549.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644428.6714 EKtot = 487967.1101 EPtot = -2132395.7815 BOND = 20441.4705 ANGLE = 54102.2285 DIHED = 76250.3637 1-4 NB = 25218.0133 1-4 EEL = 341306.9008 VDWAALS = 231192.2141 EELEC = -2880906.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 79550.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644428.4844 EKtot = 487330.9263 EPtot = -2131759.4108 BOND = 20414.8138 ANGLE = 54005.5533 DIHED = 76276.7271 1-4 NB = 25229.4181 1-4 EEL = 341178.3552 VDWAALS = 230581.7333 EELEC = -2879446.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 79551.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644429.4195 EKtot = 488767.5889 EPtot = -2133197.0084 BOND = 20337.5707 ANGLE = 54152.0504 DIHED = 76134.8927 1-4 NB = 25256.9651 1-4 EEL = 341465.4890 VDWAALS = 231100.3831 EELEC = -2881644.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 79552.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644422.6877 EKtot = 487454.9306 EPtot = -2131877.6182 BOND = 20306.6832 ANGLE = 54121.5073 DIHED = 76232.8720 1-4 NB = 25217.3213 1-4 EEL = 341284.6115 VDWAALS = 230406.8228 EELEC = -2879447.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 79553.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644433.7576 EKtot = 487886.9261 EPtot = -2132320.6837 BOND = 20116.4197 ANGLE = 53906.0936 DIHED = 76281.8768 1-4 NB = 25246.8406 1-4 EEL = 341421.2066 VDWAALS = 231186.9742 EELEC = -2880480.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 79554.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644425.8523 EKtot = 487294.1305 EPtot = -2131719.9828 BOND = 20530.4208 ANGLE = 54075.7372 DIHED = 76269.7339 1-4 NB = 25294.5511 1-4 EEL = 341399.3576 VDWAALS = 229984.8276 EELEC = -2879274.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 79555.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644429.1770 EKtot = 488277.9557 EPtot = -2132707.1327 BOND = 20472.8453 ANGLE = 54159.4124 DIHED = 76031.8214 1-4 NB = 25233.4514 1-4 EEL = 341149.3862 VDWAALS = 231596.1305 EELEC = -2881350.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 79556.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644428.3355 EKtot = 487788.3643 EPtot = -2132216.6998 BOND = 20469.4687 ANGLE = 53919.3218 DIHED = 76237.6565 1-4 NB = 25276.8665 1-4 EEL = 341297.6657 VDWAALS = 231468.4226 EELEC = -2880886.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 79557.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644427.3733 EKtot = 487277.6726 EPtot = -2131705.0459 BOND = 20502.6534 ANGLE = 54210.3147 DIHED = 76102.1829 1-4 NB = 25371.8793 1-4 EEL = 341551.0006 VDWAALS = 230565.4160 EELEC = -2880008.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 79558.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644428.4152 EKtot = 487969.7897 EPtot = -2132398.2049 BOND = 20445.8976 ANGLE = 54036.6055 DIHED = 76277.9982 1-4 NB = 25243.8997 1-4 EEL = 341480.3136 VDWAALS = 230964.8172 EELEC = -2880847.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 79559.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644427.2075 EKtot = 487569.5171 EPtot = -2131996.7245 BOND = 20469.8158 ANGLE = 54192.0553 DIHED = 76170.5524 1-4 NB = 25237.3019 1-4 EEL = 341287.0547 VDWAALS = 229797.1491 EELEC = -2879150.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 79560.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644431.7957 EKtot = 488027.3860 EPtot = -2132459.1817 BOND = 20244.2574 ANGLE = 54249.7315 DIHED = 76254.4977 1-4 NB = 25308.7840 1-4 EEL = 341425.0922 VDWAALS = 230214.0123 EELEC = -2880155.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 79561.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644432.1372 EKtot = 487688.0512 EPtot = -2132120.1884 BOND = 20675.4278 ANGLE = 53958.7101 DIHED = 76124.6495 1-4 NB = 25294.0215 1-4 EEL = 341371.8394 VDWAALS = 229965.9803 EELEC = -2879510.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 79562.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644426.5075 EKtot = 487998.0646 EPtot = -2132424.5721 BOND = 20370.9253 ANGLE = 54536.7227 DIHED = 76312.7003 1-4 NB = 25387.5394 1-4 EEL = 341653.5945 VDWAALS = 230653.7121 EELEC = -2881339.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 79563.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644428.8977 EKtot = 487944.2986 EPtot = -2132373.1964 BOND = 20387.7275 ANGLE = 54205.2503 DIHED = 76391.5447 1-4 NB = 25242.3521 1-4 EEL = 341256.8393 VDWAALS = 231800.9262 EELEC = -2881657.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 79564.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644428.4001 EKtot = 487415.7226 EPtot = -2131844.1226 BOND = 20450.1026 ANGLE = 54366.6899 DIHED = 76497.9852 1-4 NB = 25250.3422 1-4 EEL = 341232.8599 VDWAALS = 230505.3399 EELEC = -2880147.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 79565.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644424.1780 EKtot = 487937.1992 EPtot = -2132361.3772 BOND = 20522.2348 ANGLE = 54290.0083 DIHED = 76397.6907 1-4 NB = 25409.4671 1-4 EEL = 341508.6941 VDWAALS = 229894.9348 EELEC = -2880384.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 79566.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644426.7702 EKtot = 487582.5262 EPtot = -2132009.2964 BOND = 20556.1165 ANGLE = 54247.5641 DIHED = 76466.0712 1-4 NB = 25195.9059 1-4 EEL = 341465.8610 VDWAALS = 230605.3579 EELEC = -2880546.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 79567.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644432.5166 EKtot = 487673.5421 EPtot = -2132106.0587 BOND = 20404.2192 ANGLE = 54223.9101 DIHED = 76365.6386 1-4 NB = 25328.7421 1-4 EEL = 341560.6372 VDWAALS = 229334.0800 EELEC = -2879323.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 79568.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644428.6601 EKtot = 487577.5594 EPtot = -2132006.2195 BOND = 20396.4785 ANGLE = 54282.1645 DIHED = 76234.1104 1-4 NB = 25260.6200 1-4 EEL = 341452.1202 VDWAALS = 230092.3664 EELEC = -2879724.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 79569.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644426.8780 EKtot = 487613.5933 EPtot = -2132040.4714 BOND = 20470.1039 ANGLE = 54353.0381 DIHED = 76229.1496 1-4 NB = 25348.2879 1-4 EEL = 341353.7364 VDWAALS = 230613.9745 EELEC = -2880408.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 79570.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644430.3411 EKtot = 488721.2361 EPtot = -2133151.5772 BOND = 20298.5463 ANGLE = 54218.5694 DIHED = 76220.6217 1-4 NB = 25349.8469 1-4 EEL = 341309.8414 VDWAALS = 231239.6405 EELEC = -2881788.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 79571.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644431.4454 EKtot = 488062.3580 EPtot = -2132493.8033 BOND = 20435.5439 ANGLE = 54161.1945 DIHED = 76122.2255 1-4 NB = 25376.4683 1-4 EEL = 341468.3500 VDWAALS = 231514.3814 EELEC = -2881571.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 79572.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644428.6792 EKtot = 488375.0159 EPtot = -2132803.6951 BOND = 20424.6401 ANGLE = 54168.8474 DIHED = 76391.9723 1-4 NB = 25274.8725 1-4 EEL = 341397.7856 VDWAALS = 231049.4774 EELEC = -2881511.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 79573.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644429.8512 EKtot = 488024.7547 EPtot = -2132454.6058 BOND = 20377.6100 ANGLE = 54304.6374 DIHED = 76216.3058 1-4 NB = 25344.8061 1-4 EEL = 341367.6686 VDWAALS = 230885.5144 EELEC = -2880951.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 79574.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644432.5366 EKtot = 488214.6779 EPtot = -2132647.2145 BOND = 20433.4652 ANGLE = 54212.8575 DIHED = 76181.8736 1-4 NB = 25384.0447 1-4 EEL = 341524.5124 VDWAALS = 232614.6672 EELEC = -2882998.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 79575.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644437.1375 EKtot = 488010.4913 EPtot = -2132447.6287 BOND = 20274.2688 ANGLE = 54170.9301 DIHED = 76417.8330 1-4 NB = 25192.9825 1-4 EEL = 341267.8623 VDWAALS = 231223.6943 EELEC = -2880995.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 79576.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644426.1826 EKtot = 486959.7673 EPtot = -2131385.9499 BOND = 20585.7667 ANGLE = 54425.4929 DIHED = 76427.8434 1-4 NB = 25218.2127 1-4 EEL = 341041.7962 VDWAALS = 230236.0665 EELEC = -2879321.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 79577.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644429.4378 EKtot = 487072.6257 EPtot = -2131502.0635 BOND = 20438.1199 ANGLE = 54720.7302 DIHED = 76379.5819 1-4 NB = 25217.6432 1-4 EEL = 341276.3789 VDWAALS = 230164.8727 EELEC = -2879699.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 79578.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644432.9953 EKtot = 487431.5353 EPtot = -2131864.5307 BOND = 20525.4529 ANGLE = 54251.4462 DIHED = 76175.0943 1-4 NB = 25371.3130 1-4 EEL = 341485.8588 VDWAALS = 230714.4076 EELEC = -2880388.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 79579.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644430.3677 EKtot = 487494.1301 EPtot = -2131924.4978 BOND = 20475.3927 ANGLE = 54476.6827 DIHED = 76338.2953 1-4 NB = 25201.0941 1-4 EEL = 341180.1981 VDWAALS = 230133.5806 EELEC = -2879729.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 79580.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644431.7946 EKtot = 487725.1720 EPtot = -2132156.9666 BOND = 20465.1548 ANGLE = 54241.0049 DIHED = 76320.6417 1-4 NB = 25301.1980 1-4 EEL = 341343.2981 VDWAALS = 229858.4370 EELEC = -2879686.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 79581.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644434.9737 EKtot = 488128.8203 EPtot = -2132563.7940 BOND = 20346.4455 ANGLE = 54421.5674 DIHED = 76374.0116 1-4 NB = 25356.2361 1-4 EEL = 341378.0724 VDWAALS = 231564.5769 EELEC = -2882004.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 79582.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644435.7594 EKtot = 488661.0924 EPtot = -2133096.8518 BOND = 20418.7363 ANGLE = 54212.4868 DIHED = 76193.1011 1-4 NB = 25376.0132 1-4 EEL = 341430.7415 VDWAALS = 230318.5033 EELEC = -2881046.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 79583.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644435.6934 EKtot = 488205.1247 EPtot = -2132640.8180 BOND = 20515.3343 ANGLE = 53940.5396 DIHED = 76377.4842 1-4 NB = 25232.9892 1-4 EEL = 341191.1791 VDWAALS = 230842.7342 EELEC = -2880741.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 79584.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644429.1716 EKtot = 488466.4055 EPtot = -2132895.5771 BOND = 20510.5348 ANGLE = 53976.0344 DIHED = 76367.8293 1-4 NB = 25312.9757 1-4 EEL = 341578.5460 VDWAALS = 231173.3444 EELEC = -2881814.8418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 79585.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644426.3892 EKtot = 487645.1510 EPtot = -2132071.5402 BOND = 20600.9259 ANGLE = 54112.0634 DIHED = 76459.1387 1-4 NB = 25398.8473 1-4 EEL = 341396.2619 VDWAALS = 228410.9972 EELEC = -2878449.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 79586.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644426.6648 EKtot = 487232.7824 EPtot = -2131659.4472 BOND = 20504.0302 ANGLE = 54400.2256 DIHED = 76204.0939 1-4 NB = 25172.3905 1-4 EEL = 341312.5072 VDWAALS = 230120.0712 EELEC = -2879372.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 79587.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644428.3662 EKtot = 487824.4744 EPtot = -2132252.8406 BOND = 20218.6609 ANGLE = 54454.3237 DIHED = 76243.0177 1-4 NB = 25338.3018 1-4 EEL = 341611.3257 VDWAALS = 230398.1611 EELEC = -2880516.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 79588.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644432.3166 EKtot = 488013.8384 EPtot = -2132446.1550 BOND = 20504.7620 ANGLE = 54329.3845 DIHED = 76252.4813 1-4 NB = 25433.7940 1-4 EEL = 341594.9828 VDWAALS = 230622.6637 EELEC = -2881184.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 79589.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644436.3420 EKtot = 488041.4542 EPtot = -2132477.7962 BOND = 20473.4282 ANGLE = 54370.2737 DIHED = 76290.7292 1-4 NB = 25161.8757 1-4 EEL = 341214.3505 VDWAALS = 231202.4775 EELEC = -2881190.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 79590.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644431.5625 EKtot = 489023.2851 EPtot = -2133454.8476 BOND = 20647.7675 ANGLE = 54386.2917 DIHED = 76246.6213 1-4 NB = 25216.9579 1-4 EEL = 341216.8158 VDWAALS = 231774.6727 EELEC = -2882943.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 79591.000 TEMP(K) = 319.93 PRESS = 0.0 Etot = -1644435.0616 EKtot = 489404.8742 EPtot = -2133839.9358 BOND = 20413.0948 ANGLE = 54159.0424 DIHED = 76229.4286 1-4 NB = 25281.5710 1-4 EEL = 341329.6195 VDWAALS = 230222.2292 EELEC = -2881474.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 79592.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644432.4159 EKtot = 487872.0757 EPtot = -2132304.4916 BOND = 20405.3499 ANGLE = 54055.2027 DIHED = 76139.6865 1-4 NB = 25272.4371 1-4 EEL = 341203.7492 VDWAALS = 230435.3918 EELEC = -2879816.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 79593.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644423.3822 EKtot = 487572.5766 EPtot = -2131995.9587 BOND = 20392.8249 ANGLE = 54322.1011 DIHED = 76263.7646 1-4 NB = 25181.9460 1-4 EEL = 341387.5336 VDWAALS = 230897.9831 EELEC = -2880442.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 79594.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644430.5822 EKtot = 487974.8400 EPtot = -2132405.4223 BOND = 20596.9542 ANGLE = 54074.3255 DIHED = 76211.8788 1-4 NB = 25327.6678 1-4 EEL = 341360.0136 VDWAALS = 229151.6735 EELEC = -2879127.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 79595.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644436.1741 EKtot = 488433.4116 EPtot = -2132869.5857 BOND = 20383.6555 ANGLE = 54098.1293 DIHED = 76404.6576 1-4 NB = 25303.1972 1-4 EEL = 341331.4506 VDWAALS = 230392.8437 EELEC = -2880783.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 79596.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644433.6903 EKtot = 488103.7326 EPtot = -2132537.4230 BOND = 20451.3807 ANGLE = 54106.8019 DIHED = 76206.6881 1-4 NB = 25286.1190 1-4 EEL = 341454.0351 VDWAALS = 229848.5742 EELEC = -2879891.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 79597.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644427.4989 EKtot = 488011.5549 EPtot = -2132439.0538 BOND = 20539.7736 ANGLE = 54330.0547 DIHED = 76246.4624 1-4 NB = 25350.8500 1-4 EEL = 341432.3670 VDWAALS = 230998.0718 EELEC = -2881336.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 79598.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644430.2421 EKtot = 488337.0218 EPtot = -2132767.2639 BOND = 20358.8489 ANGLE = 54229.7315 DIHED = 76433.4880 1-4 NB = 25328.4611 1-4 EEL = 341352.0370 VDWAALS = 229232.1473 EELEC = -2879701.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 79599.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644429.6740 EKtot = 487684.6425 EPtot = -2132114.3166 BOND = 20337.1164 ANGLE = 54298.2416 DIHED = 76324.6114 1-4 NB = 25278.8951 1-4 EEL = 341313.6790 VDWAALS = 231363.8070 EELEC = -2881030.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 79600.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644426.0520 EKtot = 487673.2377 EPtot = -2132099.2897 BOND = 20584.7801 ANGLE = 54181.1561 DIHED = 76325.7061 1-4 NB = 25209.5720 1-4 EEL = 341331.5693 VDWAALS = 230017.8144 EELEC = -2879749.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 79601.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644424.0861 EKtot = 487846.1617 EPtot = -2132270.2478 BOND = 20584.1781 ANGLE = 54135.8554 DIHED = 76153.0617 1-4 NB = 25142.9704 1-4 EEL = 341077.2251 VDWAALS = 230405.3840 EELEC = -2879768.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 79602.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644426.4315 EKtot = 487436.3159 EPtot = -2131862.7473 BOND = 20437.1859 ANGLE = 54331.6013 DIHED = 76249.8146 1-4 NB = 25298.9913 1-4 EEL = 341282.2037 VDWAALS = 230782.6652 EELEC = -2880245.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 79603.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644433.3821 EKtot = 488547.6473 EPtot = -2132981.0294 BOND = 20227.8057 ANGLE = 54259.1783 DIHED = 76453.1325 1-4 NB = 25287.8450 1-4 EEL = 341330.3490 VDWAALS = 229999.2138 EELEC = -2880538.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 79604.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644433.4380 EKtot = 487582.7591 EPtot = -2132016.1970 BOND = 20469.8716 ANGLE = 54127.8446 DIHED = 76149.7518 1-4 NB = 25313.5925 1-4 EEL = 341372.8002 VDWAALS = 232011.2957 EELEC = -2881461.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 79605.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644428.5186 EKtot = 487405.0139 EPtot = -2131833.5325 BOND = 20494.4985 ANGLE = 54209.7523 DIHED = 76309.0211 1-4 NB = 25377.3076 1-4 EEL = 341405.6552 VDWAALS = 230466.6511 EELEC = -2880096.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 79606.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644428.6123 EKtot = 487800.9177 EPtot = -2132229.5300 BOND = 20261.8678 ANGLE = 54268.7877 DIHED = 76472.5623 1-4 NB = 25386.4714 1-4 EEL = 341462.0093 VDWAALS = 230719.0184 EELEC = -2880800.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 79607.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644423.6976 EKtot = 488157.3022 EPtot = -2132580.9998 BOND = 20383.7804 ANGLE = 54293.1724 DIHED = 76190.8875 1-4 NB = 25117.7834 1-4 EEL = 341248.8109 VDWAALS = 229881.1099 EELEC = -2879696.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 79608.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644430.2489 EKtot = 488182.0267 EPtot = -2132612.2756 BOND = 20458.3471 ANGLE = 54243.9048 DIHED = 76190.3654 1-4 NB = 25305.0760 1-4 EEL = 341324.4202 VDWAALS = 229437.3997 EELEC = -2879571.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 79609.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644431.6949 EKtot = 487920.0034 EPtot = -2132351.6983 BOND = 20453.5017 ANGLE = 54330.8832 DIHED = 76242.3329 1-4 NB = 25176.3788 1-4 EEL = 341352.6910 VDWAALS = 230915.9523 EELEC = -2880823.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 79610.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644435.8114 EKtot = 487171.0132 EPtot = -2131606.8246 BOND = 20514.4031 ANGLE = 53942.1641 DIHED = 76340.8483 1-4 NB = 25402.4108 1-4 EEL = 341293.7208 VDWAALS = 231734.6545 EELEC = -2880835.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 79611.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644431.1209 EKtot = 487495.3518 EPtot = -2131926.4726 BOND = 20529.4729 ANGLE = 54622.3678 DIHED = 76335.9033 1-4 NB = 25210.4233 1-4 EEL = 341147.7032 VDWAALS = 229713.8564 EELEC = -2879486.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 79612.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644436.9145 EKtot = 487190.1461 EPtot = -2131627.0606 BOND = 20352.3857 ANGLE = 54493.1557 DIHED = 76148.3347 1-4 NB = 25319.8901 1-4 EEL = 341125.5148 VDWAALS = 230520.7972 EELEC = -2879587.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 79613.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644429.9729 EKtot = 487991.7437 EPtot = -2132421.7166 BOND = 20456.0393 ANGLE = 54860.3038 DIHED = 76207.9524 1-4 NB = 25231.2094 1-4 EEL = 341022.0906 VDWAALS = 231640.2606 EELEC = -2881839.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 79614.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644427.2603 EKtot = 487565.2019 EPtot = -2131992.4622 BOND = 20666.6706 ANGLE = 54410.7831 DIHED = 76440.3900 1-4 NB = 25170.0806 1-4 EEL = 341529.4602 VDWAALS = 229892.5039 EELEC = -2880102.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 79615.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644431.2038 EKtot = 488467.9370 EPtot = -2132899.1408 BOND = 20429.3799 ANGLE = 54115.8754 DIHED = 76401.9749 1-4 NB = 25288.8394 1-4 EEL = 341322.8111 VDWAALS = 232029.7005 EELEC = -2882487.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 79616.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644431.7718 EKtot = 488119.1458 EPtot = -2132550.9177 BOND = 20662.7720 ANGLE = 54118.2887 DIHED = 76205.4963 1-4 NB = 25167.2539 1-4 EEL = 341189.3709 VDWAALS = 230716.1471 EELEC = -2880610.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 79617.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644425.5430 EKtot = 487648.1660 EPtot = -2132073.7090 BOND = 20428.7036 ANGLE = 54448.4238 DIHED = 76187.9124 1-4 NB = 25296.0421 1-4 EEL = 341386.1469 VDWAALS = 231191.2952 EELEC = -2881012.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 79618.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644429.2797 EKtot = 487814.9475 EPtot = -2132244.2272 BOND = 20382.2917 ANGLE = 54522.7642 DIHED = 76303.7260 1-4 NB = 25160.8228 1-4 EEL = 341112.2201 VDWAALS = 229850.0221 EELEC = -2879576.0740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 79619.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644432.8100 EKtot = 487718.4547 EPtot = -2132151.2647 BOND = 20403.9867 ANGLE = 54125.4168 DIHED = 76194.4789 1-4 NB = 25407.9634 1-4 EEL = 341329.6522 VDWAALS = 231246.5148 EELEC = -2880859.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 79620.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644430.1163 EKtot = 487288.8210 EPtot = -2131718.9373 BOND = 20208.7976 ANGLE = 54453.0847 DIHED = 76277.7552 1-4 NB = 25244.8850 1-4 EEL = 341018.3452 VDWAALS = 229968.7653 EELEC = -2878890.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 79621.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644434.7613 EKtot = 487800.8245 EPtot = -2132235.5858 BOND = 20337.9542 ANGLE = 54136.7446 DIHED = 76251.0267 1-4 NB = 25302.7588 1-4 EEL = 341014.2348 VDWAALS = 230366.6792 EELEC = -2879644.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 79622.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644430.0742 EKtot = 487075.6919 EPtot = -2131505.7662 BOND = 20599.5967 ANGLE = 54417.4930 DIHED = 76232.7274 1-4 NB = 25176.7908 1-4 EEL = 341119.3909 VDWAALS = 230428.0322 EELEC = -2879479.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 79623.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644434.4387 EKtot = 487494.8644 EPtot = -2131929.3030 BOND = 20525.7357 ANGLE = 54508.5628 DIHED = 76373.4954 1-4 NB = 25412.1084 1-4 EEL = 341214.6957 VDWAALS = 230326.5117 EELEC = -2880290.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 79624.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644433.8734 EKtot = 488674.4838 EPtot = -2133108.3572 BOND = 20438.7691 ANGLE = 54410.7829 DIHED = 76290.2208 1-4 NB = 25173.8677 1-4 EEL = 341145.1952 VDWAALS = 229826.3700 EELEC = -2880393.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 79625.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644430.6329 EKtot = 487637.9735 EPtot = -2132068.6063 BOND = 20679.3116 ANGLE = 54116.7134 DIHED = 76254.4496 1-4 NB = 25303.6004 1-4 EEL = 341131.2793 VDWAALS = 230856.1282 EELEC = -2880410.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 79626.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644430.4183 EKtot = 486989.4489 EPtot = -2131419.8671 BOND = 20457.4879 ANGLE = 54505.4669 DIHED = 76190.7890 1-4 NB = 25186.0007 1-4 EEL = 341144.1138 VDWAALS = 230527.9689 EELEC = -2879431.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 79627.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644431.9149 EKtot = 488409.2591 EPtot = -2132841.1740 BOND = 20587.0058 ANGLE = 54002.7399 DIHED = 76337.2863 1-4 NB = 25272.2324 1-4 EEL = 341537.5004 VDWAALS = 230952.3877 EELEC = -2881530.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 79628.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644426.3867 EKtot = 487885.7468 EPtot = -2132312.1334 BOND = 20355.7511 ANGLE = 54294.3759 DIHED = 76250.3381 1-4 NB = 25363.0551 1-4 EEL = 341486.9934 VDWAALS = 230288.0828 EELEC = -2880350.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 79629.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644432.1755 EKtot = 488069.8400 EPtot = -2132502.0155 BOND = 20532.7274 ANGLE = 54591.5900 DIHED = 76131.6685 1-4 NB = 25199.9190 1-4 EEL = 341157.6294 VDWAALS = 230411.5514 EELEC = -2880527.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 79630.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644430.0533 EKtot = 488076.8874 EPtot = -2132506.9407 BOND = 20549.9961 ANGLE = 54105.3714 DIHED = 76141.8215 1-4 NB = 25202.4298 1-4 EEL = 341209.6139 VDWAALS = 230843.1091 EELEC = -2880559.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 79631.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644431.5667 EKtot = 487839.0104 EPtot = -2132270.5771 BOND = 20356.2873 ANGLE = 54121.5525 DIHED = 76412.8395 1-4 NB = 25428.1089 1-4 EEL = 341641.0696 VDWAALS = 229109.4536 EELEC = -2879339.8884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 79632.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644433.8593 EKtot = 488106.3673 EPtot = -2132540.2266 BOND = 20275.4012 ANGLE = 54116.2359 DIHED = 76231.8931 1-4 NB = 25275.4238 1-4 EEL = 341366.9613 VDWAALS = 230151.3834 EELEC = -2879957.5254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 79633.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644432.3192 EKtot = 487366.9662 EPtot = -2131799.2855 BOND = 20406.5040 ANGLE = 54751.9968 DIHED = 76222.4776 1-4 NB = 25228.7995 1-4 EEL = 341219.6835 VDWAALS = 230883.6041 EELEC = -2880512.3510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 79634.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644431.8854 EKtot = 488501.2379 EPtot = -2132933.1233 BOND = 20349.4556 ANGLE = 54136.5394 DIHED = 76190.3782 1-4 NB = 25365.7995 1-4 EEL = 341274.4925 VDWAALS = 229370.0883 EELEC = -2879619.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 79635.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644429.0360 EKtot = 487884.5716 EPtot = -2132313.6076 BOND = 20523.4071 ANGLE = 53836.8228 DIHED = 76090.2512 1-4 NB = 25387.2284 1-4 EEL = 341418.6569 VDWAALS = 230116.8442 EELEC = -2879686.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 79636.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644428.9412 EKtot = 487820.6291 EPtot = -2132249.5702 BOND = 20578.9607 ANGLE = 54169.2835 DIHED = 76284.2528 1-4 NB = 25166.7927 1-4 EEL = 341305.9824 VDWAALS = 229320.4802 EELEC = -2879075.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 79637.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644433.5457 EKtot = 487730.9380 EPtot = -2132164.4836 BOND = 20452.5799 ANGLE = 54347.4327 DIHED = 76243.7807 1-4 NB = 25340.3476 1-4 EEL = 341270.7896 VDWAALS = 230277.2579 EELEC = -2880096.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 79638.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644432.6105 EKtot = 487793.0942 EPtot = -2132225.7047 BOND = 20590.8281 ANGLE = 54304.0806 DIHED = 76077.6483 1-4 NB = 25194.0005 1-4 EEL = 341307.5375 VDWAALS = 229026.5650 EELEC = -2878726.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 79639.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644434.8593 EKtot = 487670.4454 EPtot = -2132105.3047 BOND = 20516.3456 ANGLE = 54213.9931 DIHED = 76185.7752 1-4 NB = 25213.2741 1-4 EEL = 341323.9413 VDWAALS = 230620.6106 EELEC = -2880179.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 79640.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644433.5734 EKtot = 488690.3935 EPtot = -2133123.9669 BOND = 20382.2669 ANGLE = 54490.2407 DIHED = 76293.2371 1-4 NB = 25248.4217 1-4 EEL = 341244.9389 VDWAALS = 231531.7169 EELEC = -2882314.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 79641.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644425.6315 EKtot = 488094.3265 EPtot = -2132519.9580 BOND = 20394.0344 ANGLE = 54524.9287 DIHED = 76233.1973 1-4 NB = 25260.3693 1-4 EEL = 341266.8025 VDWAALS = 229738.3802 EELEC = -2879937.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 79642.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644429.9749 EKtot = 487506.3574 EPtot = -2131936.3324 BOND = 20333.7963 ANGLE = 54550.9673 DIHED = 76349.8597 1-4 NB = 25328.3347 1-4 EEL = 341248.0819 VDWAALS = 230416.8661 EELEC = -2880164.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 79643.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644429.3409 EKtot = 487621.2016 EPtot = -2132050.5424 BOND = 20465.5230 ANGLE = 54622.4548 DIHED = 76206.6447 1-4 NB = 25254.2283 1-4 EEL = 341195.2199 VDWAALS = 231132.2813 EELEC = -2880926.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 79644.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644429.1533 EKtot = 487782.8998 EPtot = -2132212.0531 BOND = 20593.1807 ANGLE = 54350.2417 DIHED = 76318.1227 1-4 NB = 25133.2217 1-4 EEL = 341376.5002 VDWAALS = 230905.1813 EELEC = -2880888.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 79645.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644424.7939 EKtot = 487337.6969 EPtot = -2131762.4909 BOND = 20434.1589 ANGLE = 54486.1749 DIHED = 76117.8651 1-4 NB = 25383.9675 1-4 EEL = 341286.4788 VDWAALS = 229515.1541 EELEC = -2878986.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 79646.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644426.7517 EKtot = 487979.7206 EPtot = -2132406.4724 BOND = 20554.0032 ANGLE = 54637.3084 DIHED = 76389.6637 1-4 NB = 25265.5309 1-4 EEL = 341241.4842 VDWAALS = 231779.3657 EELEC = -2882273.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 79647.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644422.8856 EKtot = 487653.3764 EPtot = -2132076.2620 BOND = 20580.8944 ANGLE = 54439.5228 DIHED = 76035.5767 1-4 NB = 25214.7736 1-4 EEL = 341258.3288 VDWAALS = 229749.4790 EELEC = -2879354.8373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 79648.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644429.2520 EKtot = 487719.1546 EPtot = -2132148.4065 BOND = 20385.0500 ANGLE = 54574.7082 DIHED = 76158.8912 1-4 NB = 25391.1965 1-4 EEL = 341169.2910 VDWAALS = 230995.1421 EELEC = -2880822.6856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 79649.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644436.7004 EKtot = 488434.7708 EPtot = -2132871.4712 BOND = 20392.9295 ANGLE = 54103.8757 DIHED = 76405.0227 1-4 NB = 25310.5791 1-4 EEL = 341446.0546 VDWAALS = 231062.6700 EELEC = -2881592.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 79650.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644433.4020 EKtot = 487273.9086 EPtot = -2131707.3106 BOND = 20382.0301 ANGLE = 54294.5181 DIHED = 76188.2522 1-4 NB = 25219.3662 1-4 EEL = 341181.1003 VDWAALS = 231161.0270 EELEC = -2880133.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 79651.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644434.6431 EKtot = 487139.8705 EPtot = -2131574.5136 BOND = 20485.9577 ANGLE = 54281.4820 DIHED = 76176.4485 1-4 NB = 25266.2945 1-4 EEL = 341295.9343 VDWAALS = 229682.7988 EELEC = -2878763.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 79652.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644433.3694 EKtot = 487520.5595 EPtot = -2131953.9289 BOND = 20328.9341 ANGLE = 54240.8980 DIHED = 76165.5917 1-4 NB = 25388.7837 1-4 EEL = 341410.6371 VDWAALS = 231444.9259 EELEC = -2880933.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 79653.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644429.5602 EKtot = 487654.5532 EPtot = -2132084.1134 BOND = 20444.8850 ANGLE = 54245.6247 DIHED = 76341.5524 1-4 NB = 25384.5770 1-4 EEL = 341780.4747 VDWAALS = 230405.9922 EELEC = -2880687.2193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 79654.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644427.0566 EKtot = 487888.4092 EPtot = -2132315.4657 BOND = 20398.8477 ANGLE = 54187.1381 DIHED = 76221.7868 1-4 NB = 25268.0463 1-4 EEL = 341249.5725 VDWAALS = 230103.7366 EELEC = -2879744.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 79655.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644429.6210 EKtot = 488121.6430 EPtot = -2132551.2640 BOND = 20631.4632 ANGLE = 54068.8309 DIHED = 76322.0472 1-4 NB = 25138.5244 1-4 EEL = 341248.6461 VDWAALS = 231173.7064 EELEC = -2881134.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 79656.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644430.2083 EKtot = 487793.7731 EPtot = -2132223.9814 BOND = 20621.3579 ANGLE = 54405.5690 DIHED = 76174.4332 1-4 NB = 25238.8652 1-4 EEL = 341115.3913 VDWAALS = 231118.4473 EELEC = -2880898.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 79657.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644429.5212 EKtot = 487767.7094 EPtot = -2132197.2305 BOND = 20517.9797 ANGLE = 54185.9322 DIHED = 76234.8550 1-4 NB = 25211.7089 1-4 EEL = 341446.3407 VDWAALS = 230440.7805 EELEC = -2880234.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 79658.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644431.5200 EKtot = 488773.5780 EPtot = -2133205.0980 BOND = 20617.7777 ANGLE = 54180.1908 DIHED = 76261.1806 1-4 NB = 25272.6841 1-4 EEL = 341084.7811 VDWAALS = 231377.9998 EELEC = -2881999.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 79659.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644433.4599 EKtot = 488055.2271 EPtot = -2132488.6870 BOND = 20298.0961 ANGLE = 54521.1307 DIHED = 76128.6707 1-4 NB = 25269.5508 1-4 EEL = 341296.5487 VDWAALS = 229278.7939 EELEC = -2879281.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 79660.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644425.1886 EKtot = 487610.7823 EPtot = -2132035.9708 BOND = 20499.0902 ANGLE = 54354.4326 DIHED = 76264.5926 1-4 NB = 25315.7279 1-4 EEL = 341444.2431 VDWAALS = 230474.4431 EELEC = -2880388.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 79661.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644432.0177 EKtot = 488164.3065 EPtot = -2132596.3241 BOND = 20483.3218 ANGLE = 53980.8081 DIHED = 76263.8144 1-4 NB = 25318.7489 1-4 EEL = 341245.5441 VDWAALS = 230445.5493 EELEC = -2880334.1109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 79662.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644427.0646 EKtot = 487790.0017 EPtot = -2132217.0663 BOND = 20585.0367 ANGLE = 54362.1006 DIHED = 76300.7905 1-4 NB = 25238.1125 1-4 EEL = 341168.7696 VDWAALS = 230208.5452 EELEC = -2880080.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 79663.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644431.3494 EKtot = 488184.8047 EPtot = -2132616.1541 BOND = 20525.3689 ANGLE = 54476.4283 DIHED = 76198.4293 1-4 NB = 25321.6603 1-4 EEL = 341275.0353 VDWAALS = 231156.5154 EELEC = -2881569.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 79664.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644431.8245 EKtot = 487795.6310 EPtot = -2132227.4555 BOND = 20488.8139 ANGLE = 54291.3783 DIHED = 76210.0518 1-4 NB = 25407.5301 1-4 EEL = 341611.9646 VDWAALS = 230588.2877 EELEC = -2880825.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 79665.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644432.1344 EKtot = 487220.5270 EPtot = -2131652.6614 BOND = 20328.2162 ANGLE = 54329.4054 DIHED = 76238.3392 1-4 NB = 25262.2227 1-4 EEL = 341275.4013 VDWAALS = 230921.2503 EELEC = -2880007.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 79666.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644432.3988 EKtot = 487570.3877 EPtot = -2132002.7865 BOND = 20542.3852 ANGLE = 53969.4119 DIHED = 76141.5370 1-4 NB = 25306.2745 1-4 EEL = 341275.7126 VDWAALS = 231569.7102 EELEC = -2880807.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 79667.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644429.3060 EKtot = 487869.2880 EPtot = -2132298.5940 BOND = 20591.7135 ANGLE = 54120.5628 DIHED = 76202.9396 1-4 NB = 25355.7980 1-4 EEL = 341648.2344 VDWAALS = 230635.8867 EELEC = -2880853.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 79668.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644430.2907 EKtot = 487958.8254 EPtot = -2132389.1160 BOND = 20453.4655 ANGLE = 54506.5558 DIHED = 76252.9383 1-4 NB = 25351.7382 1-4 EEL = 341309.0965 VDWAALS = 229835.2553 EELEC = -2880098.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 79669.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644429.2092 EKtot = 487952.9156 EPtot = -2132382.1248 BOND = 20459.8306 ANGLE = 54473.9797 DIHED = 76145.6872 1-4 NB = 25221.6408 1-4 EEL = 341594.3556 VDWAALS = 231301.9098 EELEC = -2881579.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 79670.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644425.2634 EKtot = 487738.0659 EPtot = -2132163.3292 BOND = 20583.4350 ANGLE = 54082.3957 DIHED = 76202.6169 1-4 NB = 25131.9335 1-4 EEL = 341211.5058 VDWAALS = 230293.2940 EELEC = -2879668.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 79671.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644421.3192 EKtot = 487349.0787 EPtot = -2131770.3979 BOND = 20636.4590 ANGLE = 54477.7234 DIHED = 76238.1811 1-4 NB = 25313.0732 1-4 EEL = 341346.5189 VDWAALS = 230136.3787 EELEC = -2879918.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 79672.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644421.5263 EKtot = 487330.6955 EPtot = -2131752.2218 BOND = 20616.4922 ANGLE = 54123.0964 DIHED = 76231.0173 1-4 NB = 25235.8146 1-4 EEL = 341434.5892 VDWAALS = 230431.2862 EELEC = -2879824.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 79673.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644428.5658 EKtot = 488256.5107 EPtot = -2132685.0765 BOND = 20326.4933 ANGLE = 54497.4982 DIHED = 76259.6647 1-4 NB = 25386.1938 1-4 EEL = 341323.1794 VDWAALS = 230708.7220 EELEC = -2881186.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 79674.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644436.0951 EKtot = 488091.5806 EPtot = -2132527.6758 BOND = 20228.6505 ANGLE = 54194.6008 DIHED = 76198.8676 1-4 NB = 25370.6237 1-4 EEL = 341825.6656 VDWAALS = 229603.0557 EELEC = -2879949.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 79675.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644428.4782 EKtot = 487212.9930 EPtot = -2131641.4712 BOND = 20187.6950 ANGLE = 54609.7411 DIHED = 76264.8482 1-4 NB = 25310.6206 1-4 EEL = 341175.4941 VDWAALS = 231493.0213 EELEC = -2880682.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 79676.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644429.9747 EKtot = 487994.4337 EPtot = -2132424.4084 BOND = 20400.0194 ANGLE = 54184.0792 DIHED = 76288.5255 1-4 NB = 25283.3697 1-4 EEL = 341483.5746 VDWAALS = 230877.9619 EELEC = -2880941.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 79677.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644428.7184 EKtot = 488318.7383 EPtot = -2132747.4567 BOND = 20585.5650 ANGLE = 54319.5443 DIHED = 76271.9079 1-4 NB = 25158.1505 1-4 EEL = 341043.7507 VDWAALS = 231810.4732 EELEC = -2881936.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 79678.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644430.0865 EKtot = 488191.0204 EPtot = -2132621.1069 BOND = 20407.9737 ANGLE = 54526.5640 DIHED = 76318.4957 1-4 NB = 25268.3389 1-4 EEL = 341216.2847 VDWAALS = 229909.8645 EELEC = -2880268.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 79679.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644426.4922 EKtot = 487579.3463 EPtot = -2132005.8385 BOND = 20388.2270 ANGLE = 54586.7380 DIHED = 76310.8734 1-4 NB = 25232.1025 1-4 EEL = 341241.8999 VDWAALS = 229953.7199 EELEC = -2879719.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 79680.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644429.5361 EKtot = 487549.5071 EPtot = -2131979.0432 BOND = 20411.8397 ANGLE = 54332.0605 DIHED = 76074.2976 1-4 NB = 25269.8967 1-4 EEL = 341442.9032 VDWAALS = 230679.0985 EELEC = -2880189.1393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 79681.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644429.7210 EKtot = 488034.6877 EPtot = -2132464.4088 BOND = 20618.8323 ANGLE = 54316.1457 DIHED = 76314.1710 1-4 NB = 25284.7684 1-4 EEL = 341226.7270 VDWAALS = 230601.6204 EELEC = -2880826.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 79682.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644433.8316 EKtot = 488118.2565 EPtot = -2132552.0881 BOND = 20421.8841 ANGLE = 54217.0948 DIHED = 76226.8479 1-4 NB = 25313.4396 1-4 EEL = 341629.8635 VDWAALS = 231734.4490 EELEC = -2882095.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 79683.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644432.5674 EKtot = 487896.6974 EPtot = -2132329.2648 BOND = 20312.8111 ANGLE = 54201.5252 DIHED = 76233.7036 1-4 NB = 25315.3547 1-4 EEL = 341343.2377 VDWAALS = 229750.6373 EELEC = -2879486.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 79684.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644430.8802 EKtot = 486934.0008 EPtot = -2131364.8811 BOND = 20300.3805 ANGLE = 54283.0338 DIHED = 76239.5694 1-4 NB = 25366.1087 1-4 EEL = 341314.9704 VDWAALS = 229669.1828 EELEC = -2878538.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 79685.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644425.8801 EKtot = 487303.5489 EPtot = -2131729.4291 BOND = 20415.6872 ANGLE = 54383.5559 DIHED = 76426.9744 1-4 NB = 25279.8952 1-4 EEL = 341359.6990 VDWAALS = 230002.8776 EELEC = -2879598.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 79686.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644421.0930 EKtot = 487350.2234 EPtot = -2131771.3164 BOND = 20533.9379 ANGLE = 54134.1904 DIHED = 76255.9141 1-4 NB = 25383.9266 1-4 EEL = 341352.8393 VDWAALS = 229265.7276 EELEC = -2878697.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 79687.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644424.2720 EKtot = 487914.1206 EPtot = -2132338.3926 BOND = 20335.1000 ANGLE = 54684.7387 DIHED = 76226.3592 1-4 NB = 25230.8783 1-4 EEL = 341338.8199 VDWAALS = 230387.1927 EELEC = -2880541.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 79688.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644422.6917 EKtot = 487943.5442 EPtot = -2132366.2359 BOND = 20425.6524 ANGLE = 54368.8241 DIHED = 76274.6144 1-4 NB = 25177.9020 1-4 EEL = 341022.2570 VDWAALS = 229810.3610 EELEC = -2879445.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 79689.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644421.2541 EKtot = 488233.7411 EPtot = -2132654.9952 BOND = 20218.7843 ANGLE = 54657.0396 DIHED = 76270.7536 1-4 NB = 25247.4231 1-4 EEL = 341222.4897 VDWAALS = 230242.6202 EELEC = -2880514.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 79690.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644427.6929 EKtot = 488724.7162 EPtot = -2133152.4090 BOND = 20376.8696 ANGLE = 54165.7447 DIHED = 76299.1410 1-4 NB = 25307.5592 1-4 EEL = 341422.1045 VDWAALS = 230528.5973 EELEC = -2881252.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 79691.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644426.5560 EKtot = 488144.9479 EPtot = -2132571.5039 BOND = 20348.5945 ANGLE = 54413.1147 DIHED = 76359.9476 1-4 NB = 25278.2984 1-4 EEL = 341344.3802 VDWAALS = 229298.8674 EELEC = -2879614.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 79692.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644434.7967 EKtot = 488253.1509 EPtot = -2132687.9476 BOND = 20371.8243 ANGLE = 54373.7839 DIHED = 76281.5683 1-4 NB = 25311.6240 1-4 EEL = 341211.3415 VDWAALS = 229671.0613 EELEC = -2879909.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 79693.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644433.7658 EKtot = 489012.4429 EPtot = -2133446.2087 BOND = 20306.5224 ANGLE = 54333.7318 DIHED = 76041.8335 1-4 NB = 25339.4425 1-4 EEL = 341616.3859 VDWAALS = 229834.3646 EELEC = -2880918.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 79694.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644419.9222 EKtot = 487105.2195 EPtot = -2131525.1418 BOND = 20535.8344 ANGLE = 54515.6059 DIHED = 76257.7323 1-4 NB = 25303.6131 1-4 EEL = 341485.9256 VDWAALS = 230063.2299 EELEC = -2879687.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 79695.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644428.7979 EKtot = 487768.4298 EPtot = -2132197.2277 BOND = 20551.9120 ANGLE = 54280.7122 DIHED = 76165.6792 1-4 NB = 25284.0571 1-4 EEL = 341396.3907 VDWAALS = 230625.4678 EELEC = -2880501.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 79696.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644435.1353 EKtot = 488658.5448 EPtot = -2133093.6802 BOND = 20219.1940 ANGLE = 54205.6099 DIHED = 76189.3168 1-4 NB = 25325.9996 1-4 EEL = 341652.8898 VDWAALS = 229965.8728 EELEC = -2880652.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 79697.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644425.0529 EKtot = 487595.3058 EPtot = -2132020.3586 BOND = 20382.6609 ANGLE = 54263.5215 DIHED = 76247.5646 1-4 NB = 25244.5192 1-4 EEL = 341560.9519 VDWAALS = 228987.1224 EELEC = -2878706.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 79698.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644422.1444 EKtot = 487989.9563 EPtot = -2132412.1007 BOND = 20553.2672 ANGLE = 54064.7969 DIHED = 76280.1569 1-4 NB = 25212.7771 1-4 EEL = 341414.8474 VDWAALS = 231259.4260 EELEC = -2881197.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 79699.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644425.4565 EKtot = 487634.6937 EPtot = -2132060.1502 BOND = 20651.5129 ANGLE = 54138.4219 DIHED = 76229.3882 1-4 NB = 25273.7908 1-4 EEL = 341065.4772 VDWAALS = 230552.3263 EELEC = -2879971.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 79700.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644425.6358 EKtot = 487308.1766 EPtot = -2131733.8124 BOND = 20587.4217 ANGLE = 54273.8099 DIHED = 76151.6950 1-4 NB = 25267.3357 1-4 EEL = 341514.7214 VDWAALS = 230198.5433 EELEC = -2879727.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 79701.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644431.1388 EKtot = 487958.7275 EPtot = -2132389.8663 BOND = 20439.5707 ANGLE = 54200.0044 DIHED = 76177.0161 1-4 NB = 25173.4729 1-4 EEL = 341337.7715 VDWAALS = 230084.8434 EELEC = -2879802.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 79702.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644426.9430 EKtot = 488038.8861 EPtot = -2132465.8291 BOND = 20395.3799 ANGLE = 54395.1713 DIHED = 76226.2721 1-4 NB = 25210.0752 1-4 EEL = 341471.4887 VDWAALS = 229238.7524 EELEC = -2879402.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 79703.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644423.9839 EKtot = 488290.0630 EPtot = -2132714.0468 BOND = 20173.6560 ANGLE = 54229.2629 DIHED = 75994.1667 1-4 NB = 25320.9418 1-4 EEL = 341361.9402 VDWAALS = 230225.8651 EELEC = -2880019.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 79704.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644425.9439 EKtot = 488691.8873 EPtot = -2133117.8312 BOND = 20439.0823 ANGLE = 53918.0377 DIHED = 76050.0317 1-4 NB = 25236.2473 1-4 EEL = 341389.3085 VDWAALS = 230367.3959 EELEC = -2880517.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 79705.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644422.8924 EKtot = 488318.5741 EPtot = -2132741.4665 BOND = 20244.1864 ANGLE = 54223.2176 DIHED = 76013.4278 1-4 NB = 25329.6374 1-4 EEL = 341481.0984 VDWAALS = 229810.3931 EELEC = -2879843.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 79706.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644424.7510 EKtot = 487810.9969 EPtot = -2132235.7480 BOND = 20431.5659 ANGLE = 54307.1813 DIHED = 76274.4000 1-4 NB = 25162.2663 1-4 EEL = 341263.5409 VDWAALS = 230936.1997 EELEC = -2880610.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 79707.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644420.8981 EKtot = 487725.5469 EPtot = -2132146.4450 BOND = 20379.1738 ANGLE = 54487.6657 DIHED = 76113.3916 1-4 NB = 25168.0795 1-4 EEL = 341233.8732 VDWAALS = 230972.3773 EELEC = -2880501.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 79708.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644421.1411 EKtot = 487598.7875 EPtot = -2132019.9286 BOND = 20646.2410 ANGLE = 54114.7829 DIHED = 76291.1211 1-4 NB = 25215.0398 1-4 EEL = 341336.9050 VDWAALS = 230150.4584 EELEC = -2879774.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 79709.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644423.3354 EKtot = 487711.8384 EPtot = -2132135.1738 BOND = 20230.1339 ANGLE = 54144.1168 DIHED = 76210.0523 1-4 NB = 25364.0363 1-4 EEL = 341622.9122 VDWAALS = 232542.9084 EELEC = -2882249.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 79710.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644426.0124 EKtot = 487778.7077 EPtot = -2132204.7201 BOND = 20445.0564 ANGLE = 53988.6262 DIHED = 76137.1028 1-4 NB = 25254.0877 1-4 EEL = 341512.3358 VDWAALS = 230667.2867 EELEC = -2880209.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 79711.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644425.7550 EKtot = 488754.7357 EPtot = -2133180.4907 BOND = 20259.4562 ANGLE = 54423.5274 DIHED = 76185.5902 1-4 NB = 25392.2253 1-4 EEL = 341532.8680 VDWAALS = 230641.8136 EELEC = -2881615.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 79712.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644423.4999 EKtot = 487112.4395 EPtot = -2131535.9394 BOND = 20520.8902 ANGLE = 53881.4866 DIHED = 76210.2911 1-4 NB = 25345.9909 1-4 EEL = 341472.4718 VDWAALS = 232013.0492 EELEC = -2880980.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 79713.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644423.8654 EKtot = 488000.5038 EPtot = -2132424.3692 BOND = 20225.8111 ANGLE = 53897.3821 DIHED = 76280.9636 1-4 NB = 25262.7338 1-4 EEL = 341588.9607 VDWAALS = 231942.4808 EELEC = -2881622.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 79714.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644418.7782 EKtot = 487533.4696 EPtot = -2131952.2477 BOND = 20519.9976 ANGLE = 54525.9053 DIHED = 76238.5503 1-4 NB = 25347.9186 1-4 EEL = 341430.7076 VDWAALS = 229883.2548 EELEC = -2879898.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 79715.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644427.6566 EKtot = 488599.4007 EPtot = -2133027.0573 BOND = 20293.8687 ANGLE = 54091.3393 DIHED = 76200.5899 1-4 NB = 25366.8620 1-4 EEL = 341575.8802 VDWAALS = 231203.9996 EELEC = -2881759.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 79716.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644422.7001 EKtot = 487447.8856 EPtot = -2131870.5857 BOND = 20324.6144 ANGLE = 54184.1824 DIHED = 76235.5640 1-4 NB = 25374.8367 1-4 EEL = 341500.7847 VDWAALS = 229988.1339 EELEC = -2879478.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 79717.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644422.4433 EKtot = 487419.5397 EPtot = -2131841.9831 BOND = 20562.0048 ANGLE = 54190.2801 DIHED = 76313.8622 1-4 NB = 25312.1584 1-4 EEL = 341475.2125 VDWAALS = 230000.8757 EELEC = -2879696.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 79718.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644427.5975 EKtot = 487652.1553 EPtot = -2132079.7528 BOND = 20396.9806 ANGLE = 53755.0254 DIHED = 76275.8885 1-4 NB = 25301.9839 1-4 EEL = 341624.6977 VDWAALS = 230442.1434 EELEC = -2879876.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 79719.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644425.2771 EKtot = 487938.8098 EPtot = -2132364.0870 BOND = 20508.1285 ANGLE = 54234.7607 DIHED = 76352.7386 1-4 NB = 25246.6321 1-4 EEL = 341448.1401 VDWAALS = 230886.1628 EELEC = -2881040.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 79720.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644424.6817 EKtot = 487012.8794 EPtot = -2131437.5611 BOND = 20424.6194 ANGLE = 54418.9187 DIHED = 76487.9429 1-4 NB = 25244.9080 1-4 EEL = 341405.8159 VDWAALS = 231131.1436 EELEC = -2880550.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 79721.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644428.9954 EKtot = 487812.2207 EPtot = -2132241.2160 BOND = 20479.0157 ANGLE = 54317.3964 DIHED = 76245.0992 1-4 NB = 25134.0946 1-4 EEL = 341271.6601 VDWAALS = 229671.7931 EELEC = -2879360.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 79722.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644426.7984 EKtot = 487832.7121 EPtot = -2132259.5104 BOND = 20731.6727 ANGLE = 54081.2223 DIHED = 76363.7593 1-4 NB = 25310.2868 1-4 EEL = 341609.7606 VDWAALS = 230590.6791 EELEC = -2880946.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 79723.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644428.9189 EKtot = 488299.5953 EPtot = -2132728.5142 BOND = 20470.0700 ANGLE = 54300.2031 DIHED = 76217.6875 1-4 NB = 25238.6715 1-4 EEL = 341497.9265 VDWAALS = 230066.3224 EELEC = -2880519.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 79724.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644430.5901 EKtot = 487750.5675 EPtot = -2132181.1577 BOND = 20448.5257 ANGLE = 54188.9388 DIHED = 76162.7164 1-4 NB = 25297.0875 1-4 EEL = 341704.9013 VDWAALS = 229669.6664 EELEC = -2879652.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 79725.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644429.8014 EKtot = 488001.4777 EPtot = -2132431.2791 BOND = 20496.9185 ANGLE = 54083.0529 DIHED = 76261.9117 1-4 NB = 25255.6845 1-4 EEL = 341399.2272 VDWAALS = 231094.4080 EELEC = -2881022.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 79726.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644427.3829 EKtot = 488147.6058 EPtot = -2132574.9887 BOND = 20671.1524 ANGLE = 54012.4608 DIHED = 76384.8853 1-4 NB = 25332.9092 1-4 EEL = 341582.1254 VDWAALS = 230278.9454 EELEC = -2880837.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 79727.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644423.9342 EKtot = 487194.0907 EPtot = -2131618.0250 BOND = 20585.7691 ANGLE = 54425.9909 DIHED = 76272.4494 1-4 NB = 25299.9417 1-4 EEL = 341473.7605 VDWAALS = 230757.5734 EELEC = -2880433.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 79728.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644431.8866 EKtot = 488365.5292 EPtot = -2132797.4158 BOND = 20458.0816 ANGLE = 54294.4854 DIHED = 76331.4423 1-4 NB = 25376.5948 1-4 EEL = 341432.1754 VDWAALS = 230691.9429 EELEC = -2881382.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 79729.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644422.9369 EKtot = 487482.0668 EPtot = -2131905.0037 BOND = 20592.1728 ANGLE = 54248.1689 DIHED = 76249.7050 1-4 NB = 25214.8170 1-4 EEL = 341338.9997 VDWAALS = 230784.2031 EELEC = -2880333.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 79730.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644428.5495 EKtot = 487360.9994 EPtot = -2131789.5490 BOND = 20417.8031 ANGLE = 54279.0593 DIHED = 76415.5141 1-4 NB = 25266.4450 1-4 EEL = 341432.4020 VDWAALS = 230268.7285 EELEC = -2879869.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 79731.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644424.8027 EKtot = 487383.1187 EPtot = -2131807.9214 BOND = 20671.5750 ANGLE = 53901.0080 DIHED = 76210.5626 1-4 NB = 25235.4428 1-4 EEL = 341425.9268 VDWAALS = 228969.2279 EELEC = -2878221.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 79732.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644422.6644 EKtot = 488432.9376 EPtot = -2132855.6020 BOND = 20401.5441 ANGLE = 54302.4690 DIHED = 76245.7163 1-4 NB = 25174.2810 1-4 EEL = 341439.2718 VDWAALS = 230948.8883 EELEC = -2881367.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 79733.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644417.4303 EKtot = 486982.1838 EPtot = -2131399.6141 BOND = 20503.1137 ANGLE = 54623.1097 DIHED = 76229.2507 1-4 NB = 25210.7822 1-4 EEL = 341385.7134 VDWAALS = 230951.0258 EELEC = -2880302.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 79734.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644425.4947 EKtot = 488270.2805 EPtot = -2132695.7752 BOND = 20418.7577 ANGLE = 54138.4810 DIHED = 76314.2482 1-4 NB = 25147.0834 1-4 EEL = 341320.3595 VDWAALS = 229886.2168 EELEC = -2879920.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 79735.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644430.2208 EKtot = 488544.1862 EPtot = -2132974.4070 BOND = 20609.8412 ANGLE = 54029.3542 DIHED = 76266.7800 1-4 NB = 25190.1324 1-4 EEL = 341373.1952 VDWAALS = 231451.3952 EELEC = -2881895.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 79736.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644426.7485 EKtot = 487819.7226 EPtot = -2132246.4712 BOND = 20488.4507 ANGLE = 54316.0106 DIHED = 76424.8278 1-4 NB = 25304.1677 1-4 EEL = 341352.6271 VDWAALS = 231962.3951 EELEC = -2882094.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 79737.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644429.6265 EKtot = 488068.1662 EPtot = -2132497.7927 BOND = 20290.2858 ANGLE = 54199.7074 DIHED = 76161.3212 1-4 NB = 25306.5790 1-4 EEL = 341546.0064 VDWAALS = 232247.0699 EELEC = -2882248.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 79738.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644424.4379 EKtot = 487276.9153 EPtot = -2131701.3532 BOND = 20560.0621 ANGLE = 54563.3444 DIHED = 76191.0447 1-4 NB = 25210.8178 1-4 EEL = 341373.1262 VDWAALS = 231171.2285 EELEC = -2880770.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 79739.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644427.8552 EKtot = 487466.3025 EPtot = -2131894.1577 BOND = 20479.0355 ANGLE = 54209.7812 DIHED = 76239.5119 1-4 NB = 25295.5491 1-4 EEL = 341526.8001 VDWAALS = 230846.8888 EELEC = -2880491.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 79740.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644427.1933 EKtot = 487784.4843 EPtot = -2132211.6776 BOND = 20504.5988 ANGLE = 54413.2450 DIHED = 76258.1904 1-4 NB = 25223.2993 1-4 EEL = 341313.9948 VDWAALS = 231710.7447 EELEC = -2881635.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 79741.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644422.1452 EKtot = 486905.3158 EPtot = -2131327.4610 BOND = 20637.4314 ANGLE = 54371.6821 DIHED = 76200.2854 1-4 NB = 25260.4209 1-4 EEL = 341388.5757 VDWAALS = 229761.5741 EELEC = -2878947.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 79742.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644425.0737 EKtot = 486917.6534 EPtot = -2131342.7271 BOND = 20569.2161 ANGLE = 54583.0770 DIHED = 76310.8746 1-4 NB = 25234.9323 1-4 EEL = 341587.4942 VDWAALS = 231049.5627 EELEC = -2880677.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 79743.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644423.5563 EKtot = 487332.7922 EPtot = -2131756.3485 BOND = 20403.5246 ANGLE = 54391.6282 DIHED = 76313.3208 1-4 NB = 25217.9025 1-4 EEL = 341323.2920 VDWAALS = 230143.0488 EELEC = -2879549.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 79744.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644427.4086 EKtot = 487888.1999 EPtot = -2132315.6085 BOND = 20576.6621 ANGLE = 54266.7572 DIHED = 76331.4205 1-4 NB = 25219.5310 1-4 EEL = 341079.0793 VDWAALS = 231374.6388 EELEC = -2881163.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 79745.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644419.9163 EKtot = 487470.3447 EPtot = -2131890.2610 BOND = 20476.7916 ANGLE = 54479.7879 DIHED = 76182.8359 1-4 NB = 25269.4861 1-4 EEL = 341639.1614 VDWAALS = 230992.9650 EELEC = -2880931.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 79746.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644426.3662 EKtot = 487121.9926 EPtot = -2131548.3588 BOND = 20549.2154 ANGLE = 54132.1646 DIHED = 76141.5426 1-4 NB = 25303.8376 1-4 EEL = 341318.5475 VDWAALS = 231126.8408 EELEC = -2880120.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 79747.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644427.2438 EKtot = 488125.0083 EPtot = -2132552.2520 BOND = 20433.8628 ANGLE = 54361.5568 DIHED = 76182.1858 1-4 NB = 25401.5851 1-4 EEL = 341493.1563 VDWAALS = 230001.0893 EELEC = -2880425.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 79748.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644427.1229 EKtot = 487660.6171 EPtot = -2132087.7400 BOND = 20447.5211 ANGLE = 54192.6080 DIHED = 76227.3411 1-4 NB = 25199.0334 1-4 EEL = 341326.0287 VDWAALS = 231020.8107 EELEC = -2880501.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 79749.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644425.8198 EKtot = 487469.5440 EPtot = -2131895.3638 BOND = 20501.5503 ANGLE = 54100.9243 DIHED = 76382.7513 1-4 NB = 25339.9631 1-4 EEL = 341661.8196 VDWAALS = 229485.2911 EELEC = -2879367.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 79750.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644426.2959 EKtot = 488085.1689 EPtot = -2132511.4648 BOND = 20372.2847 ANGLE = 54293.4005 DIHED = 76254.0334 1-4 NB = 25277.9661 1-4 EEL = 341599.5798 VDWAALS = 230146.7021 EELEC = -2880455.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 79751.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644423.3539 EKtot = 487378.5653 EPtot = -2131801.9191 BOND = 20544.0213 ANGLE = 54433.0424 DIHED = 76294.4914 1-4 NB = 25299.8413 1-4 EEL = 341337.3972 VDWAALS = 230323.8289 EELEC = -2880034.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 79752.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644423.1480 EKtot = 487342.5275 EPtot = -2131765.6755 BOND = 20333.6155 ANGLE = 53997.6218 DIHED = 76463.4463 1-4 NB = 25358.5608 1-4 EEL = 341669.6317 VDWAALS = 230048.9588 EELEC = -2879637.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 79753.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644421.5387 EKtot = 487549.8494 EPtot = -2131971.3882 BOND = 20400.0185 ANGLE = 54184.9705 DIHED = 76430.4199 1-4 NB = 25263.8246 1-4 EEL = 341432.3098 VDWAALS = 230521.0652 EELEC = -2880203.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 79754.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644425.3444 EKtot = 488012.2013 EPtot = -2132437.5458 BOND = 20457.3148 ANGLE = 54203.5642 DIHED = 76130.0066 1-4 NB = 25254.2510 1-4 EEL = 341388.7766 VDWAALS = 230227.2197 EELEC = -2880098.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 79755.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644423.1498 EKtot = 487401.0690 EPtot = -2131824.2188 BOND = 20468.5643 ANGLE = 54214.8324 DIHED = 76238.7393 1-4 NB = 25224.7171 1-4 EEL = 341429.4250 VDWAALS = 230604.0848 EELEC = -2880004.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 79756.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644427.5327 EKtot = 488478.7600 EPtot = -2132906.2927 BOND = 20371.5110 ANGLE = 54184.0101 DIHED = 76264.8653 1-4 NB = 25242.3555 1-4 EEL = 341400.0813 VDWAALS = 230155.5841 EELEC = -2880524.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 79757.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644430.3335 EKtot = 487423.5009 EPtot = -2131853.8344 BOND = 20533.6752 ANGLE = 54165.1095 DIHED = 76269.5868 1-4 NB = 25320.0485 1-4 EEL = 341557.4971 VDWAALS = 230371.0461 EELEC = -2880070.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 79758.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644430.7466 EKtot = 488284.8169 EPtot = -2132715.5634 BOND = 20354.5802 ANGLE = 54401.5707 DIHED = 76083.8510 1-4 NB = 25279.1264 1-4 EEL = 341483.2372 VDWAALS = 230572.2249 EELEC = -2880890.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 79759.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644432.0153 EKtot = 488145.2821 EPtot = -2132577.2974 BOND = 20245.0433 ANGLE = 54495.1855 DIHED = 76462.0024 1-4 NB = 25272.8594 1-4 EEL = 341233.4040 VDWAALS = 230930.4778 EELEC = -2881216.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 79760.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644428.1870 EKtot = 487984.7779 EPtot = -2132412.9649 BOND = 20490.3695 ANGLE = 54573.1729 DIHED = 76281.3209 1-4 NB = 25329.2107 1-4 EEL = 341470.8326 VDWAALS = 231262.0336 EELEC = -2881819.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 79761.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644427.5651 EKtot = 487801.4944 EPtot = -2132229.0595 BOND = 20427.1919 ANGLE = 54409.8875 DIHED = 76383.7883 1-4 NB = 25209.8866 1-4 EEL = 341292.9755 VDWAALS = 231372.2607 EELEC = -2881325.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 79762.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644425.1386 EKtot = 487736.8236 EPtot = -2132161.9622 BOND = 20375.3764 ANGLE = 54393.5066 DIHED = 76204.8232 1-4 NB = 25359.9287 1-4 EEL = 341418.9683 VDWAALS = 230844.7345 EELEC = -2880759.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 79763.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644431.7269 EKtot = 488163.7372 EPtot = -2132595.4642 BOND = 20566.1613 ANGLE = 54229.8788 DIHED = 76331.1069 1-4 NB = 25351.1838 1-4 EEL = 341298.2380 VDWAALS = 229518.6339 EELEC = -2879890.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 79764.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644428.3200 EKtot = 487872.3236 EPtot = -2132300.6435 BOND = 20669.4774 ANGLE = 54185.2834 DIHED = 76305.7299 1-4 NB = 25221.2622 1-4 EEL = 341175.3204 VDWAALS = 231034.1084 EELEC = -2880891.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 79765.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644419.1216 EKtot = 487244.1851 EPtot = -2131663.3068 BOND = 20475.0662 ANGLE = 54414.5256 DIHED = 76421.0821 1-4 NB = 25319.0912 1-4 EEL = 341451.9889 VDWAALS = 230959.1295 EELEC = -2880704.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 79766.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644428.4340 EKtot = 487720.1896 EPtot = -2132148.6236 BOND = 20320.6326 ANGLE = 54339.3891 DIHED = 76335.4741 1-4 NB = 25319.5586 1-4 EEL = 341412.9668 VDWAALS = 230532.7333 EELEC = -2880409.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 79767.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644429.6667 EKtot = 488797.7257 EPtot = -2133227.3923 BOND = 20356.6389 ANGLE = 54212.7720 DIHED = 76179.6604 1-4 NB = 25375.7214 1-4 EEL = 341199.8199 VDWAALS = 230680.5109 EELEC = -2881232.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 79768.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644426.7751 EKtot = 488258.7387 EPtot = -2132685.5138 BOND = 20292.9738 ANGLE = 54340.5425 DIHED = 76229.8551 1-4 NB = 25396.3616 1-4 EEL = 341373.8588 VDWAALS = 231220.2273 EELEC = -2881539.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 79769.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644428.5154 EKtot = 487795.4405 EPtot = -2132223.9558 BOND = 20309.3855 ANGLE = 54293.2016 DIHED = 76167.7453 1-4 NB = 25413.1454 1-4 EEL = 341298.6081 VDWAALS = 229420.5606 EELEC = -2879126.6023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 79770.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644423.3189 EKtot = 487629.7328 EPtot = -2132053.0517 BOND = 20583.3550 ANGLE = 54081.4846 DIHED = 76388.8409 1-4 NB = 25286.2837 1-4 EEL = 341406.9067 VDWAALS = 229106.7262 EELEC = -2878906.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 79771.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644425.2374 EKtot = 487863.5535 EPtot = -2132288.7909 BOND = 20526.3922 ANGLE = 53967.8805 DIHED = 76221.8970 1-4 NB = 25296.0286 1-4 EEL = 341240.7696 VDWAALS = 231073.0784 EELEC = -2880614.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 79772.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644426.5550 EKtot = 487786.7203 EPtot = -2132213.2752 BOND = 20562.8739 ANGLE = 54382.7834 DIHED = 76083.9125 1-4 NB = 25241.8637 1-4 EEL = 341350.9621 VDWAALS = 229053.0082 EELEC = -2878888.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 79773.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644428.3343 EKtot = 488122.6221 EPtot = -2132550.9564 BOND = 20434.0153 ANGLE = 54234.1777 DIHED = 76223.7919 1-4 NB = 25308.6634 1-4 EEL = 341156.8477 VDWAALS = 229038.3527 EELEC = -2878946.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 79774.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644419.2993 EKtot = 488008.2621 EPtot = -2132427.5614 BOND = 20557.1313 ANGLE = 54505.3868 DIHED = 76219.2664 1-4 NB = 25186.3152 1-4 EEL = 341066.2586 VDWAALS = 230423.7292 EELEC = -2880385.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 79775.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644431.9715 EKtot = 488187.4574 EPtot = -2132619.4289 BOND = 20374.2673 ANGLE = 54321.2388 DIHED = 76156.4273 1-4 NB = 25248.4635 1-4 EEL = 341505.4175 VDWAALS = 230629.8008 EELEC = -2880855.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 79776.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644432.0932 EKtot = 488083.9970 EPtot = -2132516.0902 BOND = 20686.8688 ANGLE = 54044.6652 DIHED = 76224.5692 1-4 NB = 25279.3236 1-4 EEL = 341517.7369 VDWAALS = 230204.6110 EELEC = -2880473.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 79777.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644426.2317 EKtot = 487384.1697 EPtot = -2131810.4014 BOND = 20543.5224 ANGLE = 54460.7272 DIHED = 76361.7233 1-4 NB = 25227.3444 1-4 EEL = 341166.1433 VDWAALS = 231301.3859 EELEC = -2880871.2479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 79778.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644421.1208 EKtot = 487183.9918 EPtot = -2131605.1126 BOND = 20465.5147 ANGLE = 54410.0622 DIHED = 76169.6116 1-4 NB = 25401.4482 1-4 EEL = 341624.8830 VDWAALS = 231797.6171 EELEC = -2881474.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 79779.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644425.0172 EKtot = 487112.5820 EPtot = -2131537.5992 BOND = 20508.7240 ANGLE = 54568.9275 DIHED = 76285.1435 1-4 NB = 25386.7967 1-4 EEL = 341208.9016 VDWAALS = 230659.9299 EELEC = -2880156.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 79780.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644430.4079 EKtot = 488131.7717 EPtot = -2132562.1796 BOND = 20331.3448 ANGLE = 54392.9062 DIHED = 76322.1637 1-4 NB = 25278.6125 1-4 EEL = 341624.8020 VDWAALS = 230929.9624 EELEC = -2881441.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 79781.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644428.1323 EKtot = 488149.2884 EPtot = -2132577.4207 BOND = 20511.7629 ANGLE = 54254.0634 DIHED = 76290.1081 1-4 NB = 25222.2453 1-4 EEL = 341167.9429 VDWAALS = 232003.6873 EELEC = -2882027.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 79782.000 TEMP(K) = 319.73 PRESS = 0.0 Etot = -1644431.1015 EKtot = 489100.8589 EPtot = -2133531.9604 BOND = 20325.3312 ANGLE = 54220.4641 DIHED = 76221.3893 1-4 NB = 25294.0543 1-4 EEL = 341555.9357 VDWAALS = 231554.5216 EELEC = -2882703.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 79783.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644433.1825 EKtot = 488868.3908 EPtot = -2133301.5733 BOND = 20224.9763 ANGLE = 54320.5488 DIHED = 76352.6519 1-4 NB = 25296.2233 1-4 EEL = 341519.0175 VDWAALS = 230975.5327 EELEC = -2881990.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 79784.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644431.8879 EKtot = 488427.6282 EPtot = -2132859.5161 BOND = 20604.7290 ANGLE = 53905.1202 DIHED = 76154.1649 1-4 NB = 25338.4571 1-4 EEL = 341387.4056 VDWAALS = 229318.8484 EELEC = -2879568.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 79785.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644428.8728 EKtot = 487129.6266 EPtot = -2131558.4995 BOND = 20414.5937 ANGLE = 54321.3271 DIHED = 76272.6617 1-4 NB = 25228.6997 1-4 EEL = 341193.0848 VDWAALS = 228938.6072 EELEC = -2877927.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 79786.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644430.7784 EKtot = 488189.9202 EPtot = -2132620.6986 BOND = 20550.0881 ANGLE = 54088.9736 DIHED = 76339.5365 1-4 NB = 25236.6273 1-4 EEL = 341185.9167 VDWAALS = 231599.0490 EELEC = -2881620.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 79787.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644425.5138 EKtot = 487838.3520 EPtot = -2132263.8657 BOND = 20653.3171 ANGLE = 54346.4486 DIHED = 76191.2071 1-4 NB = 25266.7611 1-4 EEL = 341109.5419 VDWAALS = 231166.5656 EELEC = -2880997.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 79788.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644434.0842 EKtot = 488402.8725 EPtot = -2132836.9568 BOND = 20511.1043 ANGLE = 54040.9663 DIHED = 76376.7442 1-4 NB = 25244.9096 1-4 EEL = 341053.1499 VDWAALS = 230717.1039 EELEC = -2880780.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 79789.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644425.6749 EKtot = 487568.8977 EPtot = -2131994.5726 BOND = 20442.1940 ANGLE = 54393.7553 DIHED = 76159.7980 1-4 NB = 25125.0649 1-4 EEL = 341288.1276 VDWAALS = 230546.1963 EELEC = -2879949.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 79790.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644426.7681 EKtot = 488690.3864 EPtot = -2133117.1546 BOND = 20565.2355 ANGLE = 54288.8994 DIHED = 76349.3901 1-4 NB = 25278.5364 1-4 EEL = 341419.0810 VDWAALS = 230110.2217 EELEC = -2881128.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 79791.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644428.1943 EKtot = 488419.4772 EPtot = -2132847.6716 BOND = 20489.0465 ANGLE = 54483.8011 DIHED = 76339.0734 1-4 NB = 25262.7907 1-4 EEL = 340990.3748 VDWAALS = 230814.2760 EELEC = -2881227.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 79792.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644422.7441 EKtot = 488181.3716 EPtot = -2132604.1157 BOND = 20608.0182 ANGLE = 54391.7784 DIHED = 76340.9871 1-4 NB = 25212.1963 1-4 EEL = 341371.4623 VDWAALS = 230526.4447 EELEC = -2881055.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 79793.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644425.7841 EKtot = 487980.6237 EPtot = -2132406.4077 BOND = 20458.6063 ANGLE = 54754.1567 DIHED = 76119.4159 1-4 NB = 25260.3657 1-4 EEL = 341486.7078 VDWAALS = 230559.6765 EELEC = -2881045.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 79794.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644426.5098 EKtot = 487996.9730 EPtot = -2132423.4828 BOND = 20538.3224 ANGLE = 54218.7092 DIHED = 76126.5744 1-4 NB = 25234.1297 1-4 EEL = 341541.3195 VDWAALS = 229172.5446 EELEC = -2879255.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 79795.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644420.7783 EKtot = 487505.5519 EPtot = -2131926.3302 BOND = 20448.9452 ANGLE = 54420.1318 DIHED = 76347.3217 1-4 NB = 25214.7481 1-4 EEL = 341457.8333 VDWAALS = 231390.7060 EELEC = -2881206.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 79796.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644421.3251 EKtot = 487457.4324 EPtot = -2131878.7574 BOND = 20451.1277 ANGLE = 54480.3037 DIHED = 76320.4580 1-4 NB = 25223.3902 1-4 EEL = 341242.9347 VDWAALS = 231704.2247 EELEC = -2881301.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 79797.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644421.9731 EKtot = 488066.7003 EPtot = -2132488.6733 BOND = 20540.3540 ANGLE = 54304.1462 DIHED = 76159.0418 1-4 NB = 25204.1483 1-4 EEL = 341289.4948 VDWAALS = 229636.8972 EELEC = -2879622.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 79798.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644427.5608 EKtot = 487808.9628 EPtot = -2132236.5236 BOND = 20381.0231 ANGLE = 54155.8966 DIHED = 76348.1004 1-4 NB = 25282.2955 1-4 EEL = 341465.2929 VDWAALS = 230583.2185 EELEC = -2880452.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 79799.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644423.9006 EKtot = 487872.2732 EPtot = -2132296.1738 BOND = 20355.3842 ANGLE = 54348.6985 DIHED = 76291.6044 1-4 NB = 25289.6442 1-4 EEL = 341442.6314 VDWAALS = 231178.0041 EELEC = -2881202.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 79800.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644419.0960 EKtot = 486927.5875 EPtot = -2131346.6835 BOND = 20587.4573 ANGLE = 54615.3668 DIHED = 76168.2716 1-4 NB = 25233.4672 1-4 EEL = 341722.7322 VDWAALS = 231741.9644 EELEC = -2881415.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 79801.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644429.9390 EKtot = 488340.7088 EPtot = -2132770.6478 BOND = 20420.5141 ANGLE = 54178.3377 DIHED = 76274.7290 1-4 NB = 25326.9423 1-4 EEL = 341342.2915 VDWAALS = 229044.2496 EELEC = -2879357.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 79802.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644419.9382 EKtot = 487643.2343 EPtot = -2132063.1725 BOND = 20683.9816 ANGLE = 54304.8146 DIHED = 76168.1654 1-4 NB = 25138.0877 1-4 EEL = 341334.1716 VDWAALS = 230760.8700 EELEC = -2880453.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 79803.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644419.3340 EKtot = 487625.0378 EPtot = -2132044.3718 BOND = 20515.2090 ANGLE = 54127.4005 DIHED = 76012.0493 1-4 NB = 25388.7829 1-4 EEL = 341669.8577 VDWAALS = 230336.0670 EELEC = -2880093.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 79804.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644424.4089 EKtot = 488261.3298 EPtot = -2132685.7387 BOND = 20451.5913 ANGLE = 54435.4763 DIHED = 76031.3122 1-4 NB = 25222.3657 1-4 EEL = 341279.4521 VDWAALS = 230190.0208 EELEC = -2880295.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 79805.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644428.7797 EKtot = 488527.9785 EPtot = -2132956.7582 BOND = 20272.8185 ANGLE = 54348.1445 DIHED = 76181.7483 1-4 NB = 25270.3937 1-4 EEL = 341361.9508 VDWAALS = 230470.1790 EELEC = -2880861.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 79806.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644429.3753 EKtot = 488130.7202 EPtot = -2132560.0955 BOND = 20442.5209 ANGLE = 54070.1942 DIHED = 76102.0818 1-4 NB = 25391.6642 1-4 EEL = 341668.2077 VDWAALS = 230562.6531 EELEC = -2880797.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 79807.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644428.9475 EKtot = 487916.3447 EPtot = -2132345.2922 BOND = 20550.7593 ANGLE = 54157.7924 DIHED = 76196.6486 1-4 NB = 25257.6453 1-4 EEL = 341379.5755 VDWAALS = 230052.2655 EELEC = -2879939.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 79808.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644429.5658 EKtot = 489008.0898 EPtot = -2133437.6556 BOND = 20233.1646 ANGLE = 54430.3354 DIHED = 76259.2624 1-4 NB = 25250.7354 1-4 EEL = 341439.7814 VDWAALS = 231022.1237 EELEC = -2882073.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 79809.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644421.7719 EKtot = 487669.1209 EPtot = -2132090.8928 BOND = 20351.8546 ANGLE = 54361.5332 DIHED = 76116.8948 1-4 NB = 25386.5789 1-4 EEL = 341600.0601 VDWAALS = 229826.7532 EELEC = -2879734.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 79810.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644423.7837 EKtot = 488414.4303 EPtot = -2132838.2140 BOND = 20526.0275 ANGLE = 54389.2790 DIHED = 75967.7349 1-4 NB = 25220.1081 1-4 EEL = 341338.2193 VDWAALS = 229119.9112 EELEC = -2879399.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 79811.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644426.9189 EKtot = 487533.7017 EPtot = -2131960.6206 BOND = 20546.6649 ANGLE = 54340.9768 DIHED = 76133.2725 1-4 NB = 25379.7103 1-4 EEL = 341322.8753 VDWAALS = 230577.2233 EELEC = -2880261.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 79812.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644431.4315 EKtot = 488197.3042 EPtot = -2132628.7357 BOND = 20310.3028 ANGLE = 54358.9171 DIHED = 76130.8959 1-4 NB = 25254.5638 1-4 EEL = 341316.6793 VDWAALS = 229851.7106 EELEC = -2879851.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 79813.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644426.2563 EKtot = 488312.1608 EPtot = -2132738.4171 BOND = 20514.7404 ANGLE = 54187.3918 DIHED = 76119.4842 1-4 NB = 25269.4288 1-4 EEL = 341401.8789 VDWAALS = 230500.5262 EELEC = -2880731.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 79814.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644430.3210 EKtot = 487998.4530 EPtot = -2132428.7740 BOND = 20427.0209 ANGLE = 54239.5449 DIHED = 76198.8953 1-4 NB = 25243.9263 1-4 EEL = 341173.2334 VDWAALS = 230941.0514 EELEC = -2880652.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 79815.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644429.8030 EKtot = 488387.5902 EPtot = -2132817.3931 BOND = 20560.3471 ANGLE = 54187.2111 DIHED = 76267.8164 1-4 NB = 25316.3892 1-4 EEL = 341289.1206 VDWAALS = 231131.7743 EELEC = -2881570.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 79816.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644424.5783 EKtot = 487947.6642 EPtot = -2132372.2425 BOND = 20528.4067 ANGLE = 54245.3380 DIHED = 76050.6541 1-4 NB = 25341.9433 1-4 EEL = 341377.5284 VDWAALS = 230563.1686 EELEC = -2880479.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 79817.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644427.8522 EKtot = 488429.9801 EPtot = -2132857.8324 BOND = 20239.5331 ANGLE = 54271.2400 DIHED = 76220.7558 1-4 NB = 25330.3626 1-4 EEL = 341647.6393 VDWAALS = 229684.2937 EELEC = -2880251.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 79818.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644426.6004 EKtot = 488283.3057 EPtot = -2132709.9061 BOND = 20594.3802 ANGLE = 54188.1591 DIHED = 76324.4374 1-4 NB = 25339.7300 1-4 EEL = 341451.5798 VDWAALS = 231255.9551 EELEC = -2881864.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 79819.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644425.9331 EKtot = 488224.5770 EPtot = -2132650.5101 BOND = 20324.2024 ANGLE = 54544.1162 DIHED = 76229.2389 1-4 NB = 25295.2212 1-4 EEL = 341322.7791 VDWAALS = 230356.9115 EELEC = -2880722.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 79820.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644430.2048 EKtot = 488573.2033 EPtot = -2133003.4081 BOND = 20519.6063 ANGLE = 54434.4580 DIHED = 76270.8542 1-4 NB = 25304.8396 1-4 EEL = 341248.9220 VDWAALS = 231410.4540 EELEC = -2882192.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 79821.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644430.8948 EKtot = 487831.9440 EPtot = -2132262.8388 BOND = 20533.1135 ANGLE = 54690.1719 DIHED = 76144.5049 1-4 NB = 25284.6901 1-4 EEL = 341206.6571 VDWAALS = 230310.7912 EELEC = -2880432.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 79822.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644427.0574 EKtot = 487988.2427 EPtot = -2132415.3001 BOND = 20509.7500 ANGLE = 54456.5702 DIHED = 76163.6976 1-4 NB = 25184.0278 1-4 EEL = 341647.9890 VDWAALS = 229750.8981 EELEC = -2880128.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 79823.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644428.3578 EKtot = 488341.5671 EPtot = -2132769.9249 BOND = 20392.1742 ANGLE = 54575.4937 DIHED = 76135.8463 1-4 NB = 25268.3018 1-4 EEL = 341470.3455 VDWAALS = 230066.2006 EELEC = -2880678.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 79824.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644423.9998 EKtot = 487952.6139 EPtot = -2132376.6137 BOND = 20692.5390 ANGLE = 54079.9229 DIHED = 76407.2331 1-4 NB = 25378.6733 1-4 EEL = 341769.6295 VDWAALS = 231359.7575 EELEC = -2882064.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 79825.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644419.1087 EKtot = 488069.8365 EPtot = -2132488.9453 BOND = 20453.1778 ANGLE = 54797.1568 DIHED = 76191.0884 1-4 NB = 25277.6087 1-4 EEL = 341266.8026 VDWAALS = 230898.0954 EELEC = -2881372.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 79826.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644422.9941 EKtot = 487307.4086 EPtot = -2131730.4027 BOND = 20555.0544 ANGLE = 54644.3123 DIHED = 76305.1020 1-4 NB = 25213.0314 1-4 EEL = 341149.9539 VDWAALS = 231350.6652 EELEC = -2880948.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 79827.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644424.5973 EKtot = 487598.7612 EPtot = -2132023.3584 BOND = 20316.2224 ANGLE = 54502.7245 DIHED = 76284.1186 1-4 NB = 25343.8377 1-4 EEL = 341510.6926 VDWAALS = 231127.3526 EELEC = -2881108.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 79828.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644423.5862 EKtot = 487766.7891 EPtot = -2132190.3754 BOND = 20372.9035 ANGLE = 54400.9117 DIHED = 76267.6665 1-4 NB = 25425.4977 1-4 EEL = 341653.9823 VDWAALS = 230322.2288 EELEC = -2880633.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 79829.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644422.3550 EKtot = 488259.6699 EPtot = -2132682.0248 BOND = 20512.3808 ANGLE = 54389.1475 DIHED = 76112.3225 1-4 NB = 25416.0255 1-4 EEL = 341493.2918 VDWAALS = 230525.9795 EELEC = -2881131.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 79830.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644425.9565 EKtot = 487947.5955 EPtot = -2132373.5520 BOND = 20703.3963 ANGLE = 54575.5045 DIHED = 76169.0862 1-4 NB = 25305.2955 1-4 EEL = 341069.0946 VDWAALS = 231970.6180 EELEC = -2882166.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 79831.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644427.3441 EKtot = 487817.7000 EPtot = -2132245.0441 BOND = 20545.0895 ANGLE = 54193.9266 DIHED = 76211.9364 1-4 NB = 25340.2765 1-4 EEL = 341495.3977 VDWAALS = 230571.5626 EELEC = -2880603.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 79832.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644426.2901 EKtot = 488095.5448 EPtot = -2132521.8349 BOND = 20372.2318 ANGLE = 54079.4437 DIHED = 76255.7506 1-4 NB = 25271.7028 1-4 EEL = 341309.8422 VDWAALS = 229582.3666 EELEC = -2879393.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 79833.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644424.2173 EKtot = 487150.9352 EPtot = -2131575.1525 BOND = 20624.8145 ANGLE = 54577.0526 DIHED = 76362.5575 1-4 NB = 25223.6830 1-4 EEL = 341535.0065 VDWAALS = 228889.9944 EELEC = -2878788.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 79834.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644429.2061 EKtot = 487561.4737 EPtot = -2131990.6797 BOND = 20357.9843 ANGLE = 54269.2963 DIHED = 76257.8514 1-4 NB = 25315.4958 1-4 EEL = 341240.5848 VDWAALS = 230176.7988 EELEC = -2879608.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 79835.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644431.2576 EKtot = 487806.1874 EPtot = -2132237.4449 BOND = 20461.1558 ANGLE = 54199.4503 DIHED = 76099.2335 1-4 NB = 25278.4587 1-4 EEL = 341234.9960 VDWAALS = 230409.8947 EELEC = -2879920.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 79836.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644416.8408 EKtot = 487236.7300 EPtot = -2131653.5707 BOND = 20486.4218 ANGLE = 54433.1728 DIHED = 76147.1640 1-4 NB = 25326.4497 1-4 EEL = 341454.0733 VDWAALS = 230522.5526 EELEC = -2880023.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 79837.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644427.6165 EKtot = 488133.9476 EPtot = -2132561.5641 BOND = 20380.1011 ANGLE = 54198.6332 DIHED = 76342.1358 1-4 NB = 25232.1358 1-4 EEL = 341274.2061 VDWAALS = 231075.4422 EELEC = -2881064.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 79838.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644424.9632 EKtot = 487554.4040 EPtot = -2131979.3672 BOND = 20479.0923 ANGLE = 54209.2249 DIHED = 76461.3325 1-4 NB = 25246.5646 1-4 EEL = 341850.3463 VDWAALS = 231107.9877 EELEC = -2881333.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 79839.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644425.4859 EKtot = 487418.7664 EPtot = -2131844.2522 BOND = 20471.6808 ANGLE = 54368.2019 DIHED = 76231.7149 1-4 NB = 25246.3239 1-4 EEL = 341448.8148 VDWAALS = 231369.6752 EELEC = -2880980.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 79840.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644423.8594 EKtot = 486907.6152 EPtot = -2131331.4746 BOND = 20553.7540 ANGLE = 54185.0510 DIHED = 76240.0679 1-4 NB = 25160.7957 1-4 EEL = 341167.1186 VDWAALS = 230636.0720 EELEC = -2879274.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 79841.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644424.0419 EKtot = 488141.3041 EPtot = -2132565.3460 BOND = 20375.8377 ANGLE = 54580.4985 DIHED = 76140.1471 1-4 NB = 25315.4395 1-4 EEL = 341512.3179 VDWAALS = 229863.7672 EELEC = -2880353.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 79842.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644427.1166 EKtot = 487709.1458 EPtot = -2132136.2624 BOND = 20569.9777 ANGLE = 54172.8904 DIHED = 76229.2575 1-4 NB = 25165.4651 1-4 EEL = 341257.5520 VDWAALS = 231296.9745 EELEC = -2880828.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 79843.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644423.9192 EKtot = 487130.3291 EPtot = -2131554.2483 BOND = 20313.6328 ANGLE = 54416.5400 DIHED = 76274.8970 1-4 NB = 25340.3354 1-4 EEL = 341516.3477 VDWAALS = 230458.5852 EELEC = -2879874.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 79844.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644428.8681 EKtot = 488018.7584 EPtot = -2132447.6266 BOND = 20574.4592 ANGLE = 54443.0121 DIHED = 76186.1823 1-4 NB = 25233.4681 1-4 EEL = 341245.8296 VDWAALS = 231403.8766 EELEC = -2881534.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 79845.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644424.5201 EKtot = 488170.5070 EPtot = -2132595.0272 BOND = 20353.1004 ANGLE = 54294.7200 DIHED = 76143.4565 1-4 NB = 25466.5755 1-4 EEL = 341242.7153 VDWAALS = 230217.9170 EELEC = -2880313.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 79846.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644422.9933 EKtot = 487499.2958 EPtot = -2131922.2891 BOND = 20340.6427 ANGLE = 54446.0783 DIHED = 76385.9816 1-4 NB = 25328.2057 1-4 EEL = 341283.0793 VDWAALS = 231277.0531 EELEC = -2880983.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 79847.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644423.8795 EKtot = 487663.6754 EPtot = -2132087.5549 BOND = 20555.6346 ANGLE = 54241.3543 DIHED = 76318.6087 1-4 NB = 25312.5555 1-4 EEL = 341171.7592 VDWAALS = 230314.7277 EELEC = -2880002.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 79848.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644420.3859 EKtot = 487156.0052 EPtot = -2131576.3911 BOND = 20583.2486 ANGLE = 54443.0423 DIHED = 76251.3577 1-4 NB = 25327.7352 1-4 EEL = 341340.3493 VDWAALS = 231273.8894 EELEC = -2880796.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 79849.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644427.7385 EKtot = 488154.2313 EPtot = -2132581.9698 BOND = 20183.8667 ANGLE = 54217.0050 DIHED = 76379.1792 1-4 NB = 25368.6346 1-4 EEL = 341419.0687 VDWAALS = 229693.1136 EELEC = -2879842.8375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 79850.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644429.3643 EKtot = 487943.8659 EPtot = -2132373.2302 BOND = 20454.4628 ANGLE = 54340.5853 DIHED = 76423.6426 1-4 NB = 25311.2805 1-4 EEL = 341316.8620 VDWAALS = 231203.3762 EELEC = -2881423.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 79851.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644426.4910 EKtot = 487885.3717 EPtot = -2132311.8627 BOND = 20350.0515 ANGLE = 54558.2336 DIHED = 76324.9487 1-4 NB = 25314.2172 1-4 EEL = 341289.8549 VDWAALS = 230075.8955 EELEC = -2880225.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 79852.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644425.9099 EKtot = 487054.5148 EPtot = -2131480.4247 BOND = 20359.3733 ANGLE = 54359.0623 DIHED = 76402.1033 1-4 NB = 25269.9863 1-4 EEL = 341308.6328 VDWAALS = 230529.0459 EELEC = -2879708.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 79853.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644429.0585 EKtot = 487963.2031 EPtot = -2132392.2616 BOND = 20480.1290 ANGLE = 54235.8473 DIHED = 76130.7083 1-4 NB = 25225.6012 1-4 EEL = 341293.6855 VDWAALS = 230082.2898 EELEC = -2879840.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 79854.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644423.8569 EKtot = 488156.6899 EPtot = -2132580.5469 BOND = 20637.9133 ANGLE = 54268.3749 DIHED = 76364.9439 1-4 NB = 25307.3118 1-4 EEL = 341642.7126 VDWAALS = 230959.9266 EELEC = -2881761.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 79855.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644426.0947 EKtot = 487568.8306 EPtot = -2131994.9252 BOND = 20681.3915 ANGLE = 54468.8889 DIHED = 76257.0090 1-4 NB = 25204.0063 1-4 EEL = 341308.7236 VDWAALS = 230568.8635 EELEC = -2880483.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 79856.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644420.3815 EKtot = 487944.6124 EPtot = -2132364.9938 BOND = 20553.1784 ANGLE = 54400.5167 DIHED = 76276.9491 1-4 NB = 25314.6226 1-4 EEL = 341176.2349 VDWAALS = 230692.8635 EELEC = -2880779.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 79857.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644420.9884 EKtot = 487746.6312 EPtot = -2132167.6196 BOND = 20472.2262 ANGLE = 54495.6720 DIHED = 76250.1694 1-4 NB = 25105.0910 1-4 EEL = 341180.4504 VDWAALS = 231204.4041 EELEC = -2880875.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 79858.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644426.4101 EKtot = 487433.2107 EPtot = -2131859.6208 BOND = 20485.3218 ANGLE = 54077.6616 DIHED = 76223.1354 1-4 NB = 25373.3824 1-4 EEL = 341500.0771 VDWAALS = 230510.9984 EELEC = -2880030.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 79859.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644420.7185 EKtot = 487872.7649 EPtot = -2132293.4834 BOND = 20357.3793 ANGLE = 54351.9118 DIHED = 76285.0307 1-4 NB = 25231.4409 1-4 EEL = 341294.4295 VDWAALS = 231628.4714 EELEC = -2881442.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 79860.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644424.2973 EKtot = 487894.1221 EPtot = -2132318.4194 BOND = 20612.8879 ANGLE = 54569.9747 DIHED = 76224.6014 1-4 NB = 25312.0864 1-4 EEL = 341311.2240 VDWAALS = 231410.1869 EELEC = -2881759.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 79861.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644428.1272 EKtot = 487513.7210 EPtot = -2131941.8482 BOND = 20493.0763 ANGLE = 54422.8296 DIHED = 76376.0320 1-4 NB = 25396.7828 1-4 EEL = 341284.4463 VDWAALS = 231440.8394 EELEC = -2881355.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 79862.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644424.0525 EKtot = 487868.2405 EPtot = -2132292.2930 BOND = 20509.7620 ANGLE = 54461.9902 DIHED = 76253.0573 1-4 NB = 25313.0098 1-4 EEL = 341571.5204 VDWAALS = 231524.9026 EELEC = -2881926.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 79863.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644424.5151 EKtot = 488034.8181 EPtot = -2132459.3332 BOND = 20544.5926 ANGLE = 54355.0033 DIHED = 76175.1335 1-4 NB = 25345.7311 1-4 EEL = 341198.6257 VDWAALS = 231122.0683 EELEC = -2881200.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 79864.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644421.7250 EKtot = 487734.9208 EPtot = -2132156.6458 BOND = 20405.4438 ANGLE = 54507.0683 DIHED = 76363.2969 1-4 NB = 25173.8040 1-4 EEL = 341582.9770 VDWAALS = 230499.5441 EELEC = -2880688.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 79865.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644423.8995 EKtot = 487637.1437 EPtot = -2132061.0431 BOND = 20311.6462 ANGLE = 54676.7457 DIHED = 76288.9688 1-4 NB = 25377.0464 1-4 EEL = 341416.8831 VDWAALS = 230489.3275 EELEC = -2880621.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 79866.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644428.9993 EKtot = 487709.4121 EPtot = -2132138.4114 BOND = 20500.3500 ANGLE = 54171.3197 DIHED = 76376.8900 1-4 NB = 25188.2179 1-4 EEL = 341421.7545 VDWAALS = 231309.5929 EELEC = -2881106.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 79867.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644421.1295 EKtot = 487289.8200 EPtot = -2131710.9495 BOND = 20507.3816 ANGLE = 54445.3187 DIHED = 76285.0119 1-4 NB = 25402.4442 1-4 EEL = 341364.7141 VDWAALS = 231175.3842 EELEC = -2880891.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 79868.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644424.0749 EKtot = 488048.9390 EPtot = -2132473.0138 BOND = 20429.0742 ANGLE = 54349.8686 DIHED = 76240.6555 1-4 NB = 25217.9788 1-4 EEL = 341168.7885 VDWAALS = 230247.7325 EELEC = -2880127.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 79869.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644420.0206 EKtot = 488044.7316 EPtot = -2132464.7522 BOND = 20383.5519 ANGLE = 54673.7518 DIHED = 76048.0251 1-4 NB = 25141.2635 1-4 EEL = 341162.2408 VDWAALS = 231176.5766 EELEC = -2881050.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 79870.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644420.7865 EKtot = 487887.0873 EPtot = -2132307.8738 BOND = 20347.7323 ANGLE = 54501.7996 DIHED = 76165.1842 1-4 NB = 25305.8401 1-4 EEL = 341378.3622 VDWAALS = 230531.6741 EELEC = -2880538.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 79871.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644421.9319 EKtot = 487764.6173 EPtot = -2132186.5492 BOND = 20502.9596 ANGLE = 54292.2032 DIHED = 76222.5379 1-4 NB = 25312.0567 1-4 EEL = 341403.5101 VDWAALS = 231362.0008 EELEC = -2881281.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 79872.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644427.9877 EKtot = 487641.9002 EPtot = -2132069.8879 BOND = 20517.1786 ANGLE = 54391.4083 DIHED = 76324.9540 1-4 NB = 25232.4608 1-4 EEL = 341605.7162 VDWAALS = 230396.7529 EELEC = -2880538.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 79873.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644432.1877 EKtot = 487927.4800 EPtot = -2132359.6678 BOND = 20581.0855 ANGLE = 54329.3148 DIHED = 76419.0898 1-4 NB = 25219.0907 1-4 EEL = 341131.0394 VDWAALS = 229703.4765 EELEC = -2879742.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 79874.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644429.9919 EKtot = 488547.0009 EPtot = -2132976.9928 BOND = 20345.4831 ANGLE = 54381.9167 DIHED = 76316.4436 1-4 NB = 25221.7696 1-4 EEL = 341061.0492 VDWAALS = 230203.6529 EELEC = -2880507.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 79875.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644433.5340 EKtot = 488039.1276 EPtot = -2132472.6616 BOND = 20314.5061 ANGLE = 54196.4680 DIHED = 76368.9188 1-4 NB = 25328.2245 1-4 EEL = 341649.2775 VDWAALS = 230656.8032 EELEC = -2880986.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 79876.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644424.7194 EKtot = 487302.5263 EPtot = -2131727.2456 BOND = 20571.9676 ANGLE = 54071.0649 DIHED = 76269.0700 1-4 NB = 25309.7559 1-4 EEL = 341315.6225 VDWAALS = 229954.4560 EELEC = -2879219.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 79877.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644426.8231 EKtot = 488216.6338 EPtot = -2132643.4569 BOND = 20530.7094 ANGLE = 54164.6895 DIHED = 76307.7518 1-4 NB = 25212.2503 1-4 EEL = 341234.8300 VDWAALS = 231442.7780 EELEC = -2881536.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 79878.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644427.6789 EKtot = 487323.4882 EPtot = -2131751.1671 BOND = 20456.2636 ANGLE = 54205.4089 DIHED = 76271.0754 1-4 NB = 25349.5490 1-4 EEL = 341164.8825 VDWAALS = 230252.0918 EELEC = -2879450.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 79879.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644429.4010 EKtot = 488380.3298 EPtot = -2132809.7309 BOND = 20303.5611 ANGLE = 54020.1246 DIHED = 76283.9594 1-4 NB = 25437.3266 1-4 EEL = 341230.6227 VDWAALS = 231347.0549 EELEC = -2881432.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 79880.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644425.5731 EKtot = 488478.2216 EPtot = -2132903.7947 BOND = 20583.0839 ANGLE = 54403.6052 DIHED = 76283.3230 1-4 NB = 25332.6348 1-4 EEL = 341170.1876 VDWAALS = 231270.1329 EELEC = -2881946.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 79881.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644424.2268 EKtot = 488043.5131 EPtot = -2132467.7399 BOND = 20377.5750 ANGLE = 54076.0802 DIHED = 76443.1865 1-4 NB = 25357.5983 1-4 EEL = 341344.7838 VDWAALS = 231207.5285 EELEC = -2881274.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 79882.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644422.6467 EKtot = 487566.7423 EPtot = -2131989.3890 BOND = 20520.3485 ANGLE = 54358.9809 DIHED = 76284.3967 1-4 NB = 25361.3083 1-4 EEL = 341304.3594 VDWAALS = 230973.7030 EELEC = -2880792.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 79883.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644426.8511 EKtot = 487550.4881 EPtot = -2131977.3392 BOND = 20302.2638 ANGLE = 54457.0979 DIHED = 76167.1195 1-4 NB = 25382.8731 1-4 EEL = 341250.4347 VDWAALS = 232328.9523 EELEC = -2881866.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 79884.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644431.1799 EKtot = 487960.2286 EPtot = -2132391.4085 BOND = 20357.2246 ANGLE = 54245.6374 DIHED = 76149.4363 1-4 NB = 25328.3249 1-4 EEL = 341428.1569 VDWAALS = 230415.3161 EELEC = -2880315.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 79885.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644426.8507 EKtot = 487503.6342 EPtot = -2131930.4849 BOND = 20609.5159 ANGLE = 54451.2219 DIHED = 76076.3550 1-4 NB = 25246.1024 1-4 EEL = 341265.5242 VDWAALS = 229804.4553 EELEC = -2879383.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 79886.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644424.4348 EKtot = 488090.5296 EPtot = -2132514.9644 BOND = 20602.0490 ANGLE = 54111.9110 DIHED = 76043.6810 1-4 NB = 25239.4038 1-4 EEL = 341453.2521 VDWAALS = 230061.5197 EELEC = -2880026.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 79887.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644429.7660 EKtot = 487756.1190 EPtot = -2132185.8850 BOND = 20342.9429 ANGLE = 54297.4770 DIHED = 76153.0033 1-4 NB = 25444.4556 1-4 EEL = 341277.1931 VDWAALS = 231403.7408 EELEC = -2881104.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 79888.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644427.2500 EKtot = 488048.6365 EPtot = -2132475.8866 BOND = 20530.3516 ANGLE = 54260.6768 DIHED = 76110.0989 1-4 NB = 25254.2866 1-4 EEL = 341388.1883 VDWAALS = 229558.8080 EELEC = -2879578.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 79889.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644428.0178 EKtot = 487444.1131 EPtot = -2131872.1309 BOND = 20274.8262 ANGLE = 54285.7959 DIHED = 76299.4280 1-4 NB = 25254.7287 1-4 EEL = 341414.2921 VDWAALS = 230017.5871 EELEC = -2879418.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 79890.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644429.4958 EKtot = 487575.9529 EPtot = -2132005.4487 BOND = 20197.7036 ANGLE = 54392.8569 DIHED = 76136.9149 1-4 NB = 25362.7586 1-4 EEL = 341502.9643 VDWAALS = 230910.5376 EELEC = -2880509.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 79891.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644429.4848 EKtot = 488040.6333 EPtot = -2132470.1181 BOND = 20401.2761 ANGLE = 54300.2605 DIHED = 76168.7947 1-4 NB = 25294.2973 1-4 EEL = 341305.5775 VDWAALS = 230189.0314 EELEC = -2880129.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 79892.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644425.6736 EKtot = 487819.4813 EPtot = -2132245.1549 BOND = 20417.6626 ANGLE = 54093.7469 DIHED = 76326.4369 1-4 NB = 25320.2009 1-4 EEL = 341544.6237 VDWAALS = 229684.2331 EELEC = -2879632.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 79893.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644426.0606 EKtot = 487559.8025 EPtot = -2131985.8631 BOND = 20609.7228 ANGLE = 54183.2916 DIHED = 76230.2924 1-4 NB = 25231.7696 1-4 EEL = 341302.7985 VDWAALS = 230756.6620 EELEC = -2880300.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 79894.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644427.8138 EKtot = 487453.9552 EPtot = -2131881.7690 BOND = 20338.5239 ANGLE = 54264.7040 DIHED = 76373.5535 1-4 NB = 25464.3765 1-4 EEL = 341625.4111 VDWAALS = 231217.8487 EELEC = -2881166.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 79895.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644429.1457 EKtot = 488903.8099 EPtot = -2133332.9556 BOND = 20274.5695 ANGLE = 54272.4804 DIHED = 76342.1724 1-4 NB = 25459.9977 1-4 EEL = 341408.0522 VDWAALS = 231207.2069 EELEC = -2882297.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 79896.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644419.8464 EKtot = 487927.6986 EPtot = -2132347.5450 BOND = 20563.9938 ANGLE = 54398.9803 DIHED = 76352.1508 1-4 NB = 25332.1760 1-4 EEL = 341284.2089 VDWAALS = 230319.0286 EELEC = -2880598.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 79897.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644422.3314 EKtot = 487640.7970 EPtot = -2132063.1285 BOND = 20470.5788 ANGLE = 54387.7850 DIHED = 76244.8811 1-4 NB = 25345.8822 1-4 EEL = 341351.6161 VDWAALS = 231807.7171 EELEC = -2881671.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 79898.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644424.6245 EKtot = 487806.7247 EPtot = -2132231.3492 BOND = 20347.4373 ANGLE = 54273.9055 DIHED = 76319.1378 1-4 NB = 25347.9719 1-4 EEL = 341546.0797 VDWAALS = 230506.1021 EELEC = -2880571.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 79899.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644423.5076 EKtot = 487841.5205 EPtot = -2132265.0281 BOND = 20359.1775 ANGLE = 54601.7996 DIHED = 76421.0566 1-4 NB = 25270.7363 1-4 EEL = 341320.2687 VDWAALS = 229762.4226 EELEC = -2880000.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 79900.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644425.0137 EKtot = 488115.7336 EPtot = -2132540.7473 BOND = 20336.1543 ANGLE = 54498.5990 DIHED = 76538.6430 1-4 NB = 25387.2435 1-4 EEL = 341563.1135 VDWAALS = 231256.0345 EELEC = -2882120.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 79900.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644429.0897 EKtot = 487861.0405 EPtot = -2132290.1302 BOND = 20459.3793 ANGLE = 54292.9572 DIHED = 76252.0365 1-4 NB = 25278.2757 1-4 EEL = 341358.9399 VDWAALS = 230601.2196 EELEC = -2880532.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 79900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.6268 EKtot = 440.1094 EPtot = 441.6415 BOND = 116.7956 ANGLE = 188.6022 DIHED = 98.1149 1-4 NB = 72.1834 1-4 EEL = 160.8989 VDWAALS = 709.4406 EELEC = 872.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.7667 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11634.64 25.60 | Nonbond 31737.02 69.84 | Bond 11.85 0.03 | Angle 96.81 0.21 | Dihedral 386.90 0.85 | Shake 791.48 1.74 | RunMD 783.42 1.72 | Other 0.64 0.00 | ------------------------------ | Total 45442.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.57 9.15 | Build List 1412.58 3.11 | --------------------------------- | Total 5569.15 12.26 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16467.64 36.24 | Exclude Masked 444.29 0.98 | Other 1473.20 3.24 | --------------------------------- | Total 18385.13 40.46 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.61 1.15 | Grid Charges 547.95 1.21 | Scalar Sum 1975.84 4.35 | Gradient Sum 814.41 1.79 | FFT 3695.75 8.13 | --------------------------------- | Total 7554.56 16.62 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.57 0.46 | Image Reassign 18.46 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 227.80 0.50 | Master Setup CPU time: 5.95 seconds | Master NonSetup CPU time: 47350.75 seconds | Master Total CPU time: 47356.70 seconds 13.15 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47491 seconds | Master Total wall time: 47497 seconds 13.19 hours