------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/15/2009 at 15:56:10 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod55.out | INPCRD: 116_1XCK_apo_temp350_prod54.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod55.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod55.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 = 78100.000 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) = 78101.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526788.3685 EKtot = 532692.7161 EPtot = -2059481.0846 BOND = 22117.9621 ANGLE = 58449.6125 DIHED = 77495.2460 1-4 NB = 25484.1875 1-4 EEL = 341049.6526 VDWAALS = 217063.3652 EELEC = -2801141.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 78102.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526784.9958 EKtot = 533017.5736 EPtot = -2059802.5695 BOND = 21979.9099 ANGLE = 58509.5402 DIHED = 77476.5014 1-4 NB = 25607.5144 1-4 EEL = 341423.0119 VDWAALS = 216761.2531 EELEC = -2801560.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 78103.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526782.5740 EKtot = 532939.9943 EPtot = -2059722.5683 BOND = 22010.4506 ANGLE = 58688.6555 DIHED = 77317.5553 1-4 NB = 25704.7467 1-4 EEL = 341109.4614 VDWAALS = 217403.7032 EELEC = -2801957.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 78104.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526780.4756 EKtot = 532645.8014 EPtot = -2059426.2770 BOND = 22089.6918 ANGLE = 58516.0846 DIHED = 77468.8672 1-4 NB = 25731.2097 1-4 EEL = 341221.9251 VDWAALS = 216213.5205 EELEC = -2800667.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 78105.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526781.7057 EKtot = 532919.0282 EPtot = -2059700.7339 BOND = 22212.6492 ANGLE = 58502.5047 DIHED = 77376.8002 1-4 NB = 25684.2635 1-4 EEL = 341000.6308 VDWAALS = 217975.3549 EELEC = -2802452.9372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 78106.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526788.1529 EKtot = 532830.6801 EPtot = -2059618.8330 BOND = 21961.8250 ANGLE = 58603.5779 DIHED = 77396.5899 1-4 NB = 25566.9543 1-4 EEL = 341174.8077 VDWAALS = 216372.7115 EELEC = -2800695.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 78107.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526783.6296 EKtot = 531868.3820 EPtot = -2058652.0116 BOND = 22107.1332 ANGLE = 58321.1000 DIHED = 77552.5359 1-4 NB = 25675.0858 1-4 EEL = 341170.5814 VDWAALS = 217847.6104 EELEC = -2801326.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 78108.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526787.1686 EKtot = 532643.3909 EPtot = -2059430.5595 BOND = 22044.5237 ANGLE = 58551.7779 DIHED = 77510.2953 1-4 NB = 25634.5946 1-4 EEL = 341096.9307 VDWAALS = 216546.4140 EELEC = -2800815.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 78109.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526783.7163 EKtot = 532194.0547 EPtot = -2058977.7710 BOND = 22303.3543 ANGLE = 58510.3268 DIHED = 77170.8927 1-4 NB = 25639.2810 1-4 EEL = 341491.9506 VDWAALS = 217162.4895 EELEC = -2801256.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 78110.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526790.3308 EKtot = 532538.1637 EPtot = -2059328.4945 BOND = 21982.7883 ANGLE = 58454.8423 DIHED = 77542.8432 1-4 NB = 25708.4220 1-4 EEL = 341256.1660 VDWAALS = 216893.6673 EELEC = -2801167.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 78111.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526782.1753 EKtot = 532397.8572 EPtot = -2059180.0325 BOND = 22080.4032 ANGLE = 58464.4104 DIHED = 77377.2821 1-4 NB = 25696.4039 1-4 EEL = 341263.9908 VDWAALS = 216977.3350 EELEC = -2801039.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 78112.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526775.9967 EKtot = 532322.3744 EPtot = -2059098.3711 BOND = 22093.7852 ANGLE = 58768.6752 DIHED = 77310.1373 1-4 NB = 25708.3248 1-4 EEL = 341419.2528 VDWAALS = 217116.2684 EELEC = -2801514.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 78113.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526784.8870 EKtot = 533218.5333 EPtot = -2060003.4203 BOND = 21831.6296 ANGLE = 58219.3408 DIHED = 77419.0051 1-4 NB = 25683.9319 1-4 EEL = 341293.5770 VDWAALS = 216335.8095 EELEC = -2800786.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 78114.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526785.6847 EKtot = 532395.9719 EPtot = -2059181.6567 BOND = 21968.8890 ANGLE = 58251.1145 DIHED = 77426.0753 1-4 NB = 25724.8881 1-4 EEL = 341697.6799 VDWAALS = 216424.8168 EELEC = -2800675.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 78115.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526788.6010 EKtot = 533601.8234 EPtot = -2060390.4244 BOND = 22007.7973 ANGLE = 58210.7650 DIHED = 77566.8225 1-4 NB = 25571.0384 1-4 EEL = 341388.8241 VDWAALS = 216838.9768 EELEC = -2801974.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 78116.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526787.1306 EKtot = 532982.1500 EPtot = -2059769.2806 BOND = 21933.8020 ANGLE = 58327.7807 DIHED = 77521.5326 1-4 NB = 25643.1386 1-4 EEL = 341296.5798 VDWAALS = 217093.0137 EELEC = -2801585.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 78117.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526783.3401 EKtot = 533401.1094 EPtot = -2060184.4495 BOND = 21977.6814 ANGLE = 58496.5975 DIHED = 77553.4098 1-4 NB = 25601.6446 1-4 EEL = 340949.3249 VDWAALS = 218054.2840 EELEC = -2802817.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 78118.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526783.4775 EKtot = 533199.4199 EPtot = -2059982.8974 BOND = 22105.4531 ANGLE = 58355.2708 DIHED = 77534.3415 1-4 NB = 25712.2282 1-4 EEL = 341166.1304 VDWAALS = 218608.7013 EELEC = -2803465.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 78119.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526784.2495 EKtot = 533023.8022 EPtot = -2059808.0517 BOND = 22073.1835 ANGLE = 58418.7584 DIHED = 77513.3522 1-4 NB = 25653.6056 1-4 EEL = 341557.9257 VDWAALS = 218003.4361 EELEC = -2803028.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 78120.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526784.6022 EKtot = 532629.2779 EPtot = -2059413.8801 BOND = 21986.8030 ANGLE = 58395.3989 DIHED = 77444.7049 1-4 NB = 25659.8718 1-4 EEL = 341063.4221 VDWAALS = 217663.3600 EELEC = -2801627.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 78121.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526784.8679 EKtot = 533076.4175 EPtot = -2059861.2854 BOND = 21796.0683 ANGLE = 58358.8684 DIHED = 77444.0845 1-4 NB = 25699.4852 1-4 EEL = 341182.5574 VDWAALS = 216853.3632 EELEC = -2801195.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 78122.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526791.2428 EKtot = 532946.9544 EPtot = -2059738.1971 BOND = 21824.0720 ANGLE = 58273.8770 DIHED = 77405.2205 1-4 NB = 25917.5841 1-4 EEL = 341411.3723 VDWAALS = 218787.4320 EELEC = -2803357.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 78123.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526786.8921 EKtot = 533271.7426 EPtot = -2060058.6347 BOND = 21955.1093 ANGLE = 58756.7964 DIHED = 77421.3197 1-4 NB = 25636.3010 1-4 EEL = 340991.8669 VDWAALS = 217443.5417 EELEC = -2802263.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 78124.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526784.2220 EKtot = 532849.9038 EPtot = -2059634.1259 BOND = 22056.5485 ANGLE = 58463.2061 DIHED = 77520.4122 1-4 NB = 25548.2923 1-4 EEL = 341381.5363 VDWAALS = 215866.3200 EELEC = -2800470.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 78125.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526780.2809 EKtot = 532794.7344 EPtot = -2059575.0153 BOND = 21927.6345 ANGLE = 58580.8390 DIHED = 77395.2067 1-4 NB = 25697.1550 1-4 EEL = 341008.2453 VDWAALS = 216896.2823 EELEC = -2801080.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 78126.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526780.7123 EKtot = 533951.6734 EPtot = -2060732.3857 BOND = 22159.1223 ANGLE = 58175.0454 DIHED = 77402.0676 1-4 NB = 25723.1362 1-4 EEL = 341043.3365 VDWAALS = 215743.4799 EELEC = -2800978.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 78127.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526785.7104 EKtot = 533375.9351 EPtot = -2060161.6455 BOND = 21991.9297 ANGLE = 58310.2423 DIHED = 77147.9264 1-4 NB = 25800.3012 1-4 EEL = 341382.0856 VDWAALS = 218931.1702 EELEC = -2803725.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 78128.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526789.5157 EKtot = 533687.6759 EPtot = -2060477.1917 BOND = 21838.6463 ANGLE = 58204.7412 DIHED = 77337.7883 1-4 NB = 25720.6767 1-4 EEL = 341299.9365 VDWAALS = 215909.6034 EELEC = -2800788.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 78129.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526788.1935 EKtot = 533564.4700 EPtot = -2060352.6635 BOND = 21843.4337 ANGLE = 58064.5580 DIHED = 77379.2873 1-4 NB = 25675.7861 1-4 EEL = 341240.6847 VDWAALS = 217251.5780 EELEC = -2801807.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 78130.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526786.2219 EKtot = 533050.4320 EPtot = -2059836.6539 BOND = 22121.8912 ANGLE = 58154.9481 DIHED = 77419.7731 1-4 NB = 25616.1608 1-4 EEL = 341322.2603 VDWAALS = 216783.7880 EELEC = -2801255.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 78131.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526781.6786 EKtot = 532781.6144 EPtot = -2059563.2930 BOND = 22045.1773 ANGLE = 58292.5187 DIHED = 77226.7480 1-4 NB = 25701.8081 1-4 EEL = 341122.2498 VDWAALS = 216854.5908 EELEC = -2800806.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 78132.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526791.4775 EKtot = 533298.2979 EPtot = -2060089.7754 BOND = 21959.9425 ANGLE = 58040.2172 DIHED = 77279.6214 1-4 NB = 25650.7987 1-4 EEL = 341327.9393 VDWAALS = 217311.6621 EELEC = -2801659.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 78133.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526786.1653 EKtot = 533134.5173 EPtot = -2059920.6827 BOND = 21772.5623 ANGLE = 58372.5126 DIHED = 77227.5610 1-4 NB = 25768.5952 1-4 EEL = 341409.1425 VDWAALS = 217370.7853 EELEC = -2801841.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 78134.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526787.1222 EKtot = 533104.5329 EPtot = -2059891.6550 BOND = 21968.0979 ANGLE = 58392.4487 DIHED = 77342.0474 1-4 NB = 25675.0462 1-4 EEL = 341174.3528 VDWAALS = 217789.7895 EELEC = -2802233.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 78135.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526783.0821 EKtot = 533372.2948 EPtot = -2060155.3769 BOND = 21948.5814 ANGLE = 58399.8168 DIHED = 77357.3161 1-4 NB = 25589.0743 1-4 EEL = 341426.3592 VDWAALS = 216748.1818 EELEC = -2801624.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 78136.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526780.6159 EKtot = 532481.1668 EPtot = -2059261.7827 BOND = 21813.5097 ANGLE = 58482.0324 DIHED = 77451.6941 1-4 NB = 25785.6662 1-4 EEL = 341575.2986 VDWAALS = 217932.0128 EELEC = -2802301.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 78137.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526787.1282 EKtot = 532833.2063 EPtot = -2059620.3345 BOND = 22090.8581 ANGLE = 58183.2265 DIHED = 77362.4148 1-4 NB = 25668.2064 1-4 EEL = 341215.9418 VDWAALS = 218077.4733 EELEC = -2802218.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 78138.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526786.8838 EKtot = 533484.0448 EPtot = -2060270.9286 BOND = 21938.6949 ANGLE = 58310.1115 DIHED = 77205.2615 1-4 NB = 25715.8926 1-4 EEL = 341499.0093 VDWAALS = 217514.2101 EELEC = -2802454.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 78139.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526781.4679 EKtot = 533554.3045 EPtot = -2060335.7723 BOND = 21856.8832 ANGLE = 58445.1011 DIHED = 77370.3252 1-4 NB = 25631.2909 1-4 EEL = 341255.9485 VDWAALS = 216342.0758 EELEC = -2801237.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 78140.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526781.7335 EKtot = 533031.1874 EPtot = -2059812.9208 BOND = 21886.2074 ANGLE = 58290.6811 DIHED = 77527.6771 1-4 NB = 25607.7511 1-4 EEL = 341331.1996 VDWAALS = 218067.8732 EELEC = -2802524.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 78141.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526791.4357 EKtot = 532616.9380 EPtot = -2059408.3737 BOND = 22334.8247 ANGLE = 57914.0946 DIHED = 77429.4091 1-4 NB = 25633.9492 1-4 EEL = 341424.0145 VDWAALS = 217863.7261 EELEC = -2802008.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 78142.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526786.3378 EKtot = 533158.0661 EPtot = -2059944.4040 BOND = 22114.1487 ANGLE = 58195.3601 DIHED = 77359.6717 1-4 NB = 25681.7748 1-4 EEL = 341390.0581 VDWAALS = 218452.5876 EELEC = -2803138.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 78143.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526789.0078 EKtot = 533440.6765 EPtot = -2060229.6843 BOND = 21905.7430 ANGLE = 58490.1351 DIHED = 77127.5732 1-4 NB = 25689.9251 1-4 EEL = 341296.4445 VDWAALS = 217212.8622 EELEC = -2801952.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 78144.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526785.3069 EKtot = 533076.8190 EPtot = -2059862.1258 BOND = 21894.0125 ANGLE = 57997.8402 DIHED = 77382.0968 1-4 NB = 25769.7134 1-4 EEL = 341185.6574 VDWAALS = 216579.5887 EELEC = -2800671.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 78145.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526785.8187 EKtot = 533075.9784 EPtot = -2059861.7970 BOND = 22049.9442 ANGLE = 58561.2236 DIHED = 77478.1447 1-4 NB = 25611.5336 1-4 EEL = 341121.4741 VDWAALS = 216363.1195 EELEC = -2801047.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 78146.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526789.5891 EKtot = 533327.4753 EPtot = -2060117.0644 BOND = 22120.1523 ANGLE = 58455.4135 DIHED = 77297.0429 1-4 NB = 25718.7851 1-4 EEL = 341476.3141 VDWAALS = 216421.4221 EELEC = -2801606.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 78147.000 TEMP(K) = 347.45 PRESS = 0.0 Etot = -1526781.5024 EKtot = 531498.1405 EPtot = -2058279.6429 BOND = 21869.6073 ANGLE = 58574.6531 DIHED = 77370.4606 1-4 NB = 25745.1090 1-4 EEL = 341316.3532 VDWAALS = 216778.2078 EELEC = -2799934.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 78148.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526781.0362 EKtot = 532310.9157 EPtot = -2059091.9519 BOND = 22078.7622 ANGLE = 58647.3827 DIHED = 77459.0576 1-4 NB = 25663.5345 1-4 EEL = 341339.6622 VDWAALS = 215749.1796 EELEC = -2800029.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 78149.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526779.5099 EKtot = 532700.0070 EPtot = -2059479.5170 BOND = 21984.4605 ANGLE = 58419.7695 DIHED = 77431.9689 1-4 NB = 25759.3156 1-4 EEL = 341154.8486 VDWAALS = 214981.2988 EELEC = -2799211.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 78150.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526782.1972 EKtot = 532638.4619 EPtot = -2059420.6591 BOND = 22102.0682 ANGLE = 58185.8195 DIHED = 77385.1460 1-4 NB = 25705.8564 1-4 EEL = 341241.4928 VDWAALS = 216392.9394 EELEC = -2800433.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 78151.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526782.8249 EKtot = 532865.8682 EPtot = -2059648.6931 BOND = 21746.8737 ANGLE = 58471.0929 DIHED = 77464.5245 1-4 NB = 25623.2667 1-4 EEL = 341270.4558 VDWAALS = 218445.3219 EELEC = -2802670.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 78152.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526787.9066 EKtot = 533188.7777 EPtot = -2059976.6843 BOND = 21914.5415 ANGLE = 58467.0310 DIHED = 77315.1311 1-4 NB = 25709.0337 1-4 EEL = 341486.6244 VDWAALS = 216678.6293 EELEC = -2801547.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 78153.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526780.0226 EKtot = 532938.5031 EPtot = -2059718.5257 BOND = 21965.8142 ANGLE = 58563.4372 DIHED = 77479.0949 1-4 NB = 25486.7941 1-4 EEL = 341021.7446 VDWAALS = 216656.9941 EELEC = -2800892.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 78154.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526788.0785 EKtot = 533140.3337 EPtot = -2059928.4122 BOND = 21866.5480 ANGLE = 58198.1371 DIHED = 77503.1525 1-4 NB = 25767.8857 1-4 EEL = 341600.2965 VDWAALS = 215785.6056 EELEC = -2800650.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 78155.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526779.9179 EKtot = 532983.4991 EPtot = -2059763.4170 BOND = 22071.9344 ANGLE = 58380.0738 DIHED = 77477.8702 1-4 NB = 25662.0920 1-4 EEL = 341132.3682 VDWAALS = 216570.7526 EELEC = -2801058.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 78156.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526784.0918 EKtot = 533478.4625 EPtot = -2060262.5543 BOND = 22006.1026 ANGLE = 58348.0524 DIHED = 77445.3974 1-4 NB = 25698.6355 1-4 EEL = 341533.8967 VDWAALS = 215954.0092 EELEC = -2801248.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 78157.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526788.1385 EKtot = 532989.6560 EPtot = -2059777.7945 BOND = 22039.9859 ANGLE = 58225.5418 DIHED = 77473.3610 1-4 NB = 25630.0441 1-4 EEL = 341451.7032 VDWAALS = 218209.8056 EELEC = -2802808.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 78158.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526785.6927 EKtot = 533169.5418 EPtot = -2059955.2345 BOND = 21699.6452 ANGLE = 58599.2896 DIHED = 77346.2582 1-4 NB = 25719.4936 1-4 EEL = 341187.6025 VDWAALS = 216488.7752 EELEC = -2800996.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 78159.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526782.3441 EKtot = 532614.3226 EPtot = -2059396.6667 BOND = 22030.2223 ANGLE = 58426.9653 DIHED = 77316.6860 1-4 NB = 25594.6111 1-4 EEL = 341205.8986 VDWAALS = 217251.0439 EELEC = -2801222.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 78160.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526783.1436 EKtot = 532672.1827 EPtot = -2059455.3263 BOND = 21974.9987 ANGLE = 58367.5998 DIHED = 77329.6659 1-4 NB = 25621.8702 1-4 EEL = 341321.1810 VDWAALS = 216885.8169 EELEC = -2800956.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 78161.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526782.0163 EKtot = 533561.2391 EPtot = -2060343.2554 BOND = 22037.7635 ANGLE = 58027.1641 DIHED = 77539.1945 1-4 NB = 25792.6108 1-4 EEL = 341275.9371 VDWAALS = 217418.1445 EELEC = -2802434.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 78162.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526784.3862 EKtot = 532916.8775 EPtot = -2059701.2637 BOND = 21880.7567 ANGLE = 58305.8678 DIHED = 77516.3072 1-4 NB = 25715.4926 1-4 EEL = 341383.7632 VDWAALS = 216412.2342 EELEC = -2800915.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 78163.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526785.2539 EKtot = 533388.7569 EPtot = -2060174.0108 BOND = 22201.1631 ANGLE = 58056.6551 DIHED = 77471.1948 1-4 NB = 25614.6023 1-4 EEL = 341447.8555 VDWAALS = 216592.5699 EELEC = -2801558.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 78164.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526787.1565 EKtot = 532461.2406 EPtot = -2059248.3971 BOND = 22008.3044 ANGLE = 58142.8037 DIHED = 77265.0323 1-4 NB = 25676.9074 1-4 EEL = 341231.4371 VDWAALS = 217435.1514 EELEC = -2801008.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 78165.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526785.1971 EKtot = 533259.9578 EPtot = -2060045.1549 BOND = 21814.3646 ANGLE = 58287.1963 DIHED = 77342.3262 1-4 NB = 25824.3223 1-4 EEL = 341484.5003 VDWAALS = 216504.1674 EELEC = -2801302.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 78166.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526781.0284 EKtot = 533393.9471 EPtot = -2060174.9755 BOND = 21969.3891 ANGLE = 58269.9500 DIHED = 77518.9839 1-4 NB = 25633.3446 1-4 EEL = 341283.1031 VDWAALS = 216734.1979 EELEC = -2801583.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 78167.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526784.1505 EKtot = 533214.5292 EPtot = -2059998.6797 BOND = 21964.4328 ANGLE = 58251.2079 DIHED = 77309.2418 1-4 NB = 25603.8488 1-4 EEL = 341402.8403 VDWAALS = 217311.9688 EELEC = -2801842.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 78168.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526785.8617 EKtot = 533062.7719 EPtot = -2059848.6336 BOND = 22113.5243 ANGLE = 58075.8055 DIHED = 77375.3890 1-4 NB = 25661.2603 1-4 EEL = 341192.4277 VDWAALS = 217814.6730 EELEC = -2802081.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 78169.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526782.6180 EKtot = 532703.8974 EPtot = -2059486.5154 BOND = 21817.2091 ANGLE = 58473.8634 DIHED = 77432.4495 1-4 NB = 25708.7052 1-4 EEL = 341133.6025 VDWAALS = 217215.0322 EELEC = -2801267.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 78170.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526785.6081 EKtot = 533476.0803 EPtot = -2060261.6885 BOND = 22136.5068 ANGLE = 58004.4819 DIHED = 77493.9862 1-4 NB = 25706.6097 1-4 EEL = 341463.7601 VDWAALS = 216556.4305 EELEC = -2801623.4637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 78171.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526783.6801 EKtot = 533050.5302 EPtot = -2059834.2104 BOND = 21925.1737 ANGLE = 58562.2720 DIHED = 77460.8549 1-4 NB = 25537.4299 1-4 EEL = 341173.8002 VDWAALS = 217215.1314 EELEC = -2801708.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 78172.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526784.6921 EKtot = 533085.2095 EPtot = -2059869.9016 BOND = 22098.8927 ANGLE = 58572.7623 DIHED = 77353.7711 1-4 NB = 25570.4422 1-4 EEL = 340990.6497 VDWAALS = 217975.5771 EELEC = -2802431.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 78173.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526781.1584 EKtot = 532374.6597 EPtot = -2059155.8181 BOND = 22174.3587 ANGLE = 58604.7812 DIHED = 77279.3951 1-4 NB = 25796.9371 1-4 EEL = 341430.7462 VDWAALS = 216732.8706 EELEC = -2801174.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 78174.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526774.0205 EKtot = 532313.6984 EPtot = -2059087.7189 BOND = 21890.1698 ANGLE = 58761.2081 DIHED = 77407.0250 1-4 NB = 25577.0278 1-4 EEL = 341272.0785 VDWAALS = 217789.5079 EELEC = -2801784.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 78175.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526783.9296 EKtot = 533384.8409 EPtot = -2060168.7705 BOND = 22125.9685 ANGLE = 58201.5470 DIHED = 77334.0984 1-4 NB = 25591.8089 1-4 EEL = 341248.5483 VDWAALS = 218208.8374 EELEC = -2802879.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 78176.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526786.1611 EKtot = 533159.5342 EPtot = -2059945.6952 BOND = 22309.7235 ANGLE = 58580.2775 DIHED = 77153.7025 1-4 NB = 25556.5339 1-4 EEL = 341161.4658 VDWAALS = 218300.3729 EELEC = -2803007.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 78177.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526789.8260 EKtot = 532961.3072 EPtot = -2059751.1332 BOND = 22212.6007 ANGLE = 58431.8979 DIHED = 77215.0413 1-4 NB = 25651.5908 1-4 EEL = 341162.0514 VDWAALS = 216239.6641 EELEC = -2800663.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 78178.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526785.0145 EKtot = 533177.5538 EPtot = -2059962.5683 BOND = 22288.1556 ANGLE = 58343.6026 DIHED = 77398.5947 1-4 NB = 25652.5832 1-4 EEL = 341056.2448 VDWAALS = 216824.0217 EELEC = -2801525.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 78179.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526788.5714 EKtot = 533007.7733 EPtot = -2059796.3447 BOND = 22163.0364 ANGLE = 58266.2633 DIHED = 77462.7195 1-4 NB = 25731.9270 1-4 EEL = 341383.0260 VDWAALS = 217402.8674 EELEC = -2802206.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 78180.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526782.4869 EKtot = 533449.9853 EPtot = -2060232.4721 BOND = 22129.6115 ANGLE = 58511.2994 DIHED = 77471.7465 1-4 NB = 25674.5278 1-4 EEL = 341488.7210 VDWAALS = 216986.3913 EELEC = -2802494.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 78181.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526781.1321 EKtot = 533139.5140 EPtot = -2059920.6461 BOND = 22219.1326 ANGLE = 58531.4698 DIHED = 77608.8782 1-4 NB = 25560.3034 1-4 EEL = 341127.7435 VDWAALS = 216258.0666 EELEC = -2801226.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 78182.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526774.0999 EKtot = 533291.3867 EPtot = -2060065.4866 BOND = 22211.0451 ANGLE = 58856.9386 DIHED = 77329.5465 1-4 NB = 25544.3209 1-4 EEL = 340879.5007 VDWAALS = 217975.7708 EELEC = -2802862.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 78183.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526777.2999 EKtot = 532941.1081 EPtot = -2059718.4079 BOND = 22145.0624 ANGLE = 58328.9687 DIHED = 77376.2499 1-4 NB = 25686.2810 1-4 EEL = 341520.3126 VDWAALS = 216999.3672 EELEC = -2801774.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 78184.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526777.2895 EKtot = 533744.8264 EPtot = -2060522.1159 BOND = 21944.4859 ANGLE = 58356.8444 DIHED = 77341.1809 1-4 NB = 25824.9898 1-4 EEL = 341478.0190 VDWAALS = 217476.4144 EELEC = -2802944.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 78185.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526778.6586 EKtot = 532855.4346 EPtot = -2059634.0933 BOND = 22034.4776 ANGLE = 58547.4697 DIHED = 77415.4181 1-4 NB = 25775.7191 1-4 EEL = 341223.3479 VDWAALS = 217119.6300 EELEC = -2801750.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 78186.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526784.8534 EKtot = 532565.0408 EPtot = -2059349.8942 BOND = 21914.6235 ANGLE = 58390.1715 DIHED = 77517.6832 1-4 NB = 25790.9621 1-4 EEL = 341624.8343 VDWAALS = 219308.9998 EELEC = -2803897.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 78187.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526781.9623 EKtot = 532352.1038 EPtot = -2059134.0661 BOND = 22095.1186 ANGLE = 58469.1710 DIHED = 77335.9857 1-4 NB = 25649.2246 1-4 EEL = 340969.3845 VDWAALS = 217521.2031 EELEC = -2801174.1536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 78188.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526781.9809 EKtot = 532388.6154 EPtot = -2059170.5963 BOND = 22108.4153 ANGLE = 58322.2515 DIHED = 77666.8442 1-4 NB = 25705.0903 1-4 EEL = 341433.0284 VDWAALS = 216514.2858 EELEC = -2800920.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 78189.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526776.6855 EKtot = 533022.9639 EPtot = -2059799.6494 BOND = 22040.0578 ANGLE = 58480.2240 DIHED = 77263.3312 1-4 NB = 25612.0317 1-4 EEL = 341252.8016 VDWAALS = 216462.7723 EELEC = -2800910.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 78190.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526781.2585 EKtot = 533617.0984 EPtot = -2060398.3569 BOND = 22061.8601 ANGLE = 58321.0568 DIHED = 77205.5579 1-4 NB = 25594.2450 1-4 EEL = 341514.1115 VDWAALS = 215740.9626 EELEC = -2800836.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 78191.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526776.3816 EKtot = 532704.1348 EPtot = -2059480.5164 BOND = 22190.2396 ANGLE = 58344.0749 DIHED = 77518.3245 1-4 NB = 25760.0486 1-4 EEL = 341263.3046 VDWAALS = 215905.3192 EELEC = -2800461.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 78192.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526779.4621 EKtot = 532883.6497 EPtot = -2059663.1118 BOND = 21937.0065 ANGLE = 58297.1467 DIHED = 77391.1224 1-4 NB = 25750.7739 1-4 EEL = 341249.4018 VDWAALS = 217159.1840 EELEC = -2801447.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 78193.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526780.4941 EKtot = 533110.9561 EPtot = -2059891.4502 BOND = 22111.3131 ANGLE = 58356.7791 DIHED = 77305.5470 1-4 NB = 25741.2312 1-4 EEL = 340990.7113 VDWAALS = 215852.6074 EELEC = -2800249.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 78194.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526785.3468 EKtot = 533002.8406 EPtot = -2059788.1874 BOND = 21952.7174 ANGLE = 58282.4080 DIHED = 77387.6435 1-4 NB = 25605.8999 1-4 EEL = 341201.1958 VDWAALS = 216834.5057 EELEC = -2801052.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 78195.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526788.9084 EKtot = 533158.6416 EPtot = -2059947.5500 BOND = 21821.7847 ANGLE = 58467.7948 DIHED = 77406.6422 1-4 NB = 25686.0732 1-4 EEL = 341005.8703 VDWAALS = 216424.0719 EELEC = -2800759.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 78196.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526781.1179 EKtot = 532116.3939 EPtot = -2058897.5118 BOND = 22118.8373 ANGLE = 58352.2695 DIHED = 77280.9220 1-4 NB = 25843.8992 1-4 EEL = 341235.5478 VDWAALS = 218199.6248 EELEC = -2801928.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 78197.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526783.7819 EKtot = 532670.8615 EPtot = -2059454.6433 BOND = 22053.5588 ANGLE = 58830.0633 DIHED = 77216.5153 1-4 NB = 25731.1155 1-4 EEL = 341388.3864 VDWAALS = 216938.7637 EELEC = -2801613.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 78198.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526783.9909 EKtot = 532624.4606 EPtot = -2059408.4514 BOND = 21914.3391 ANGLE = 58781.6793 DIHED = 77428.8948 1-4 NB = 25647.1644 1-4 EEL = 340933.2212 VDWAALS = 215020.7113 EELEC = -2799134.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 78199.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526780.3794 EKtot = 532361.9839 EPtot = -2059142.3633 BOND = 22123.5285 ANGLE = 58206.9511 DIHED = 77488.3383 1-4 NB = 25706.2571 1-4 EEL = 341377.9377 VDWAALS = 216751.9161 EELEC = -2800797.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 78200.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526780.3728 EKtot = 532752.5679 EPtot = -2059532.9407 BOND = 22115.3037 ANGLE = 58656.8440 DIHED = 77282.0808 1-4 NB = 25578.8385 1-4 EEL = 341047.4448 VDWAALS = 216257.9697 EELEC = -2800471.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 78201.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526775.9830 EKtot = 532724.3444 EPtot = -2059500.3274 BOND = 21866.7290 ANGLE = 58712.3940 DIHED = 77509.8735 1-4 NB = 25685.0700 1-4 EEL = 341299.5888 VDWAALS = 216946.0885 EELEC = -2801520.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 78202.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526781.7517 EKtot = 533471.4630 EPtot = -2060253.2147 BOND = 21892.2009 ANGLE = 58524.5132 DIHED = 77299.2147 1-4 NB = 25708.9796 1-4 EEL = 341580.1950 VDWAALS = 216897.7149 EELEC = -2802156.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 78203.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526783.3861 EKtot = 532943.4488 EPtot = -2059726.8349 BOND = 21830.2084 ANGLE = 58577.0311 DIHED = 77428.9715 1-4 NB = 25661.5145 1-4 EEL = 341397.0074 VDWAALS = 216277.0826 EELEC = -2800898.6505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 78204.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526782.5432 EKtot = 533126.4602 EPtot = -2059909.0033 BOND = 21904.6768 ANGLE = 58946.4993 DIHED = 77343.2501 1-4 NB = 25555.3809 1-4 EEL = 341415.4323 VDWAALS = 218176.6891 EELEC = -2803250.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 78205.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526782.7922 EKtot = 532572.1532 EPtot = -2059354.9454 BOND = 22057.2861 ANGLE = 58499.7236 DIHED = 77376.5839 1-4 NB = 25696.9021 1-4 EEL = 341184.0002 VDWAALS = 216701.3235 EELEC = -2800870.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 78206.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526782.3584 EKtot = 532642.1941 EPtot = -2059424.5525 BOND = 21913.9834 ANGLE = 58342.4763 DIHED = 77321.2986 1-4 NB = 25682.9587 1-4 EEL = 341132.7089 VDWAALS = 216951.6728 EELEC = -2800769.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 78207.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526780.0556 EKtot = 532250.5855 EPtot = -2059030.6411 BOND = 22107.5992 ANGLE = 58165.9642 DIHED = 77393.9597 1-4 NB = 25725.1563 1-4 EEL = 341347.5820 VDWAALS = 217084.8508 EELEC = -2800855.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 78208.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526781.3459 EKtot = 533376.0669 EPtot = -2060157.4128 BOND = 21852.5980 ANGLE = 58333.9005 DIHED = 77467.8251 1-4 NB = 25823.0467 1-4 EEL = 341299.8765 VDWAALS = 217488.1666 EELEC = -2802422.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 78209.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526775.6413 EKtot = 532749.0065 EPtot = -2059524.6478 BOND = 22089.1499 ANGLE = 58466.0725 DIHED = 77310.6464 1-4 NB = 25684.2576 1-4 EEL = 341186.5915 VDWAALS = 216277.5159 EELEC = -2800538.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 78210.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526780.3495 EKtot = 533297.8510 EPtot = -2060078.2005 BOND = 21996.4758 ANGLE = 58271.5622 DIHED = 77287.9910 1-4 NB = 25578.3941 1-4 EEL = 341375.8333 VDWAALS = 218715.8233 EELEC = -2803304.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 78211.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526780.0532 EKtot = 532707.4938 EPtot = -2059487.5470 BOND = 22066.6750 ANGLE = 58385.0750 DIHED = 77483.5575 1-4 NB = 25708.3055 1-4 EEL = 341384.5908 VDWAALS = 218494.2099 EELEC = -2803009.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 78212.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526775.8866 EKtot = 532676.0970 EPtot = -2059451.9836 BOND = 22185.8828 ANGLE = 58457.0106 DIHED = 77407.1825 1-4 NB = 25640.7805 1-4 EEL = 341323.6141 VDWAALS = 217091.9752 EELEC = -2801558.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 78213.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526781.1496 EKtot = 533111.3403 EPtot = -2059892.4898 BOND = 21970.9003 ANGLE = 58707.0626 DIHED = 77163.6805 1-4 NB = 25691.0879 1-4 EEL = 341319.5879 VDWAALS = 217269.1634 EELEC = -2802013.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 78214.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526782.8834 EKtot = 533394.9957 EPtot = -2060177.8791 BOND = 22011.0246 ANGLE = 58348.0167 DIHED = 77256.8690 1-4 NB = 25692.3740 1-4 EEL = 341390.6095 VDWAALS = 219245.5752 EELEC = -2804122.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 78215.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1526775.6691 EKtot = 531755.9339 EPtot = -2058531.6030 BOND = 21929.5186 ANGLE = 58766.2576 DIHED = 77479.9133 1-4 NB = 25647.1704 1-4 EEL = 341126.5321 VDWAALS = 216041.8726 EELEC = -2799522.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 78216.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526778.6333 EKtot = 532555.1771 EPtot = -2059333.8104 BOND = 22138.1491 ANGLE = 58552.6891 DIHED = 77686.2669 1-4 NB = 25617.1971 1-4 EEL = 341457.3306 VDWAALS = 217736.0332 EELEC = -2802521.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 78217.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526777.5557 EKtot = 532913.6926 EPtot = -2059691.2483 BOND = 21940.1057 ANGLE = 58448.3435 DIHED = 77546.2323 1-4 NB = 25550.1357 1-4 EEL = 341321.8221 VDWAALS = 217728.6984 EELEC = -2802226.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 78218.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526779.1214 EKtot = 533196.5016 EPtot = -2059975.6230 BOND = 22092.9943 ANGLE = 58328.2384 DIHED = 77534.3626 1-4 NB = 25674.0979 1-4 EEL = 341382.8261 VDWAALS = 218200.0856 EELEC = -2803188.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 78219.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526776.3992 EKtot = 532995.8237 EPtot = -2059772.2228 BOND = 22007.2819 ANGLE = 58508.7286 DIHED = 77323.2926 1-4 NB = 25670.0506 1-4 EEL = 341381.5125 VDWAALS = 217715.7124 EELEC = -2802378.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 78220.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526777.7968 EKtot = 533025.7710 EPtot = -2059803.5677 BOND = 22064.4903 ANGLE = 58606.9456 DIHED = 77299.3430 1-4 NB = 25669.8798 1-4 EEL = 341215.2269 VDWAALS = 217913.3453 EELEC = -2802572.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 78221.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526782.1632 EKtot = 533059.6153 EPtot = -2059841.7784 BOND = 21954.2282 ANGLE = 58389.5558 DIHED = 77316.2949 1-4 NB = 25535.0423 1-4 EEL = 341000.9060 VDWAALS = 217821.6237 EELEC = -2801859.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 78222.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526783.8246 EKtot = 532959.0142 EPtot = -2059742.8389 BOND = 21845.6488 ANGLE = 58374.0754 DIHED = 77447.2414 1-4 NB = 25767.8660 1-4 EEL = 341378.9218 VDWAALS = 216598.3914 EELEC = -2801154.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 78223.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526781.1532 EKtot = 532924.1606 EPtot = -2059705.3138 BOND = 21885.9023 ANGLE = 58388.7468 DIHED = 77497.5387 1-4 NB = 25751.3144 1-4 EEL = 341380.4657 VDWAALS = 216388.6210 EELEC = -2800997.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 78224.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526781.6652 EKtot = 533355.6454 EPtot = -2060137.3106 BOND = 21963.8816 ANGLE = 58212.3062 DIHED = 77389.5828 1-4 NB = 25604.7645 1-4 EEL = 340957.8888 VDWAALS = 216589.4729 EELEC = -2800855.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 78225.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526775.2417 EKtot = 532829.4108 EPtot = -2059604.6526 BOND = 21967.9850 ANGLE = 58383.1813 DIHED = 77265.4100 1-4 NB = 25801.8085 1-4 EEL = 341290.4325 VDWAALS = 217195.3843 EELEC = -2801508.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 78226.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526782.2769 EKtot = 532930.8592 EPtot = -2059713.1362 BOND = 22143.8535 ANGLE = 58445.4164 DIHED = 77223.1213 1-4 NB = 25587.3092 1-4 EEL = 341223.4245 VDWAALS = 218481.9178 EELEC = -2802818.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 78227.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526775.2743 EKtot = 532211.3173 EPtot = -2058986.5916 BOND = 22128.2805 ANGLE = 58718.1343 DIHED = 77344.0844 1-4 NB = 25703.7244 1-4 EEL = 341309.2238 VDWAALS = 216330.9539 EELEC = -2800520.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 78228.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526780.5724 EKtot = 533344.2027 EPtot = -2060124.7751 BOND = 21950.9264 ANGLE = 58556.5072 DIHED = 77371.4305 1-4 NB = 25671.3762 1-4 EEL = 341310.7349 VDWAALS = 217336.2452 EELEC = -2802321.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 78229.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526787.6294 EKtot = 533752.6542 EPtot = -2060540.2835 BOND = 22143.7825 ANGLE = 58240.2507 DIHED = 77466.9333 1-4 NB = 25644.7358 1-4 EEL = 341319.7674 VDWAALS = 216372.0390 EELEC = -2801727.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 78230.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526787.1016 EKtot = 533234.3423 EPtot = -2060021.4439 BOND = 21885.6087 ANGLE = 58375.3600 DIHED = 77500.8948 1-4 NB = 25644.2663 1-4 EEL = 341257.9359 VDWAALS = 217880.7201 EELEC = -2802566.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 78231.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526785.8829 EKtot = 533038.6119 EPtot = -2059824.4948 BOND = 22002.3810 ANGLE = 58396.9377 DIHED = 77413.7867 1-4 NB = 25717.1029 1-4 EEL = 341568.9224 VDWAALS = 216517.2282 EELEC = -2801440.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 78232.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526779.2651 EKtot = 532313.3537 EPtot = -2059092.6188 BOND = 21799.9110 ANGLE = 58691.8722 DIHED = 77352.1358 1-4 NB = 25644.8733 1-4 EEL = 340962.7591 VDWAALS = 217517.0642 EELEC = -2801061.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 78233.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526781.4331 EKtot = 532961.6335 EPtot = -2059743.0666 BOND = 21897.1971 ANGLE = 58378.9091 DIHED = 77323.6146 1-4 NB = 25664.9947 1-4 EEL = 341283.8238 VDWAALS = 216737.2007 EELEC = -2801028.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 78234.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526782.0464 EKtot = 533422.3707 EPtot = -2060204.4170 BOND = 22062.7616 ANGLE = 58461.1686 DIHED = 77401.6274 1-4 NB = 25641.5243 1-4 EEL = 341462.3448 VDWAALS = 218913.3540 EELEC = -2804147.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 78235.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526784.9482 EKtot = 533977.3696 EPtot = -2060762.3177 BOND = 22016.5743 ANGLE = 58428.0342 DIHED = 77298.6005 1-4 NB = 25791.2253 1-4 EEL = 341038.1861 VDWAALS = 218918.7329 EELEC = -2804253.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 78236.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526787.8391 EKtot = 534028.7201 EPtot = -2060816.5592 BOND = 21976.9982 ANGLE = 58041.7942 DIHED = 77383.3454 1-4 NB = 25675.0025 1-4 EEL = 341054.5336 VDWAALS = 218039.0723 EELEC = -2802987.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 78237.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526778.2640 EKtot = 533002.8114 EPtot = -2059781.0754 BOND = 22108.2432 ANGLE = 58557.7642 DIHED = 77547.3096 1-4 NB = 25500.9969 1-4 EEL = 341151.3184 VDWAALS = 216031.1953 EELEC = -2800677.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 78238.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526778.4363 EKtot = 532703.6812 EPtot = -2059482.1175 BOND = 22126.3874 ANGLE = 58489.4307 DIHED = 77323.1468 1-4 NB = 25563.3024 1-4 EEL = 341124.3732 VDWAALS = 216938.6412 EELEC = -2801047.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 78239.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526782.1692 EKtot = 532970.4619 EPtot = -2059752.6311 BOND = 22022.7772 ANGLE = 58606.5831 DIHED = 77402.3287 1-4 NB = 25572.4598 1-4 EEL = 341063.8385 VDWAALS = 217761.7812 EELEC = -2802182.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 78240.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526788.1604 EKtot = 533833.0528 EPtot = -2060621.2132 BOND = 21966.5913 ANGLE = 58080.7623 DIHED = 77472.9643 1-4 NB = 25697.6049 1-4 EEL = 341304.2916 VDWAALS = 217315.9849 EELEC = -2802459.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 78241.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526780.9210 EKtot = 533355.7058 EPtot = -2060136.6268 BOND = 22046.0874 ANGLE = 58792.4652 DIHED = 77291.4288 1-4 NB = 25704.2396 1-4 EEL = 341076.3509 VDWAALS = 218229.1159 EELEC = -2803276.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 78242.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526784.0339 EKtot = 532691.6063 EPtot = -2059475.6402 BOND = 22145.4280 ANGLE = 58547.5563 DIHED = 77511.3520 1-4 NB = 25632.8873 1-4 EEL = 341156.0843 VDWAALS = 218473.9131 EELEC = -2802942.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 78243.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526785.7951 EKtot = 533428.2684 EPtot = -2060214.0635 BOND = 22058.0225 ANGLE = 58644.6346 DIHED = 77662.5579 1-4 NB = 25730.1592 1-4 EEL = 341232.9708 VDWAALS = 216894.0756 EELEC = -2802436.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 78244.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526777.6952 EKtot = 533693.7298 EPtot = -2060471.4250 BOND = 21905.3636 ANGLE = 58797.9584 DIHED = 77636.6939 1-4 NB = 25568.2751 1-4 EEL = 340829.8441 VDWAALS = 217913.1209 EELEC = -2803122.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 78245.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526781.6377 EKtot = 533572.5163 EPtot = -2060354.1540 BOND = 21958.6222 ANGLE = 58308.6423 DIHED = 77690.5590 1-4 NB = 25887.3110 1-4 EEL = 341480.4179 VDWAALS = 216983.5123 EELEC = -2802663.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 78246.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526788.9019 EKtot = 533007.3135 EPtot = -2059796.2153 BOND = 21818.9843 ANGLE = 58244.3651 DIHED = 77506.2900 1-4 NB = 25666.1702 1-4 EEL = 341326.9056 VDWAALS = 216998.5642 EELEC = -2801357.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 78247.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526781.7238 EKtot = 532467.0049 EPtot = -2059248.7287 BOND = 22108.5695 ANGLE = 58244.7362 DIHED = 77395.7791 1-4 NB = 25722.7477 1-4 EEL = 341324.3907 VDWAALS = 218349.8463 EELEC = -2802394.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 78248.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526777.8106 EKtot = 532307.2948 EPtot = -2059085.1054 BOND = 22117.5361 ANGLE = 58740.3892 DIHED = 77309.6262 1-4 NB = 25715.6205 1-4 EEL = 340992.4183 VDWAALS = 216252.3112 EELEC = -2800213.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 78249.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526785.3232 EKtot = 533606.5799 EPtot = -2060391.9030 BOND = 22161.7314 ANGLE = 58514.6026 DIHED = 77396.6996 1-4 NB = 25594.3447 1-4 EEL = 341030.6644 VDWAALS = 218331.9996 EELEC = -2803421.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 78250.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526781.2203 EKtot = 532653.4193 EPtot = -2059434.6396 BOND = 22209.1939 ANGLE = 58384.5191 DIHED = 77201.2076 1-4 NB = 25670.7620 1-4 EEL = 341259.7345 VDWAALS = 217672.3938 EELEC = -2801832.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 78251.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526779.7398 EKtot = 533221.1038 EPtot = -2060000.8436 BOND = 22247.3276 ANGLE = 58589.0331 DIHED = 77226.6445 1-4 NB = 25747.9103 1-4 EEL = 341313.8680 VDWAALS = 216902.9232 EELEC = -2802028.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 78252.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526780.1263 EKtot = 533067.2560 EPtot = -2059847.3824 BOND = 21798.0000 ANGLE = 58634.1564 DIHED = 77470.7498 1-4 NB = 25614.0974 1-4 EEL = 341503.3289 VDWAALS = 217028.3457 EELEC = -2801896.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 78253.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526776.7534 EKtot = 532817.5619 EPtot = -2059594.3153 BOND = 21973.5904 ANGLE = 58568.9329 DIHED = 77353.7871 1-4 NB = 25604.1653 1-4 EEL = 341191.6415 VDWAALS = 216052.1144 EELEC = -2800338.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 78254.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526774.7757 EKtot = 533282.1382 EPtot = -2060056.9140 BOND = 22174.7341 ANGLE = 58402.5042 DIHED = 77476.3334 1-4 NB = 25663.3055 1-4 EEL = 341265.1374 VDWAALS = 218521.8980 EELEC = -2803560.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 78255.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526775.9284 EKtot = 532594.0063 EPtot = -2059369.9347 BOND = 21994.7154 ANGLE = 58414.3825 DIHED = 77436.7673 1-4 NB = 25627.6057 1-4 EEL = 341571.6262 VDWAALS = 218020.3623 EELEC = -2802435.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 78256.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526775.7371 EKtot = 532677.1149 EPtot = -2059452.8520 BOND = 21818.4155 ANGLE = 58716.3864 DIHED = 77424.8115 1-4 NB = 25854.1033 1-4 EEL = 341081.3347 VDWAALS = 217098.3232 EELEC = -2801446.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 78257.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526775.9594 EKtot = 531843.6216 EPtot = -2058619.5811 BOND = 22085.1755 ANGLE = 58197.5733 DIHED = 77594.2899 1-4 NB = 25614.5491 1-4 EEL = 341373.6187 VDWAALS = 216661.2668 EELEC = -2800146.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 78258.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526785.4896 EKtot = 533151.5255 EPtot = -2059937.0151 BOND = 21921.9771 ANGLE = 58523.8347 DIHED = 77586.9233 1-4 NB = 25706.4427 1-4 EEL = 341174.9271 VDWAALS = 218637.7278 EELEC = -2803488.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 78259.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1526777.7764 EKtot = 531668.3543 EPtot = -2058446.1307 BOND = 22257.0846 ANGLE = 58363.0185 DIHED = 77608.6736 1-4 NB = 25686.1860 1-4 EEL = 340855.4223 VDWAALS = 218055.6970 EELEC = -2801272.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 78260.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526777.2274 EKtot = 533339.9663 EPtot = -2060117.1937 BOND = 22309.7185 ANGLE = 58613.1908 DIHED = 77397.8121 1-4 NB = 25644.7030 1-4 EEL = 340960.7449 VDWAALS = 217553.9987 EELEC = -2802597.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 78261.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526777.7474 EKtot = 532595.0583 EPtot = -2059372.8057 BOND = 22132.1821 ANGLE = 58313.1976 DIHED = 77463.3396 1-4 NB = 25751.7345 1-4 EEL = 341196.3027 VDWAALS = 217612.7498 EELEC = -2801842.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 78262.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526776.8342 EKtot = 533075.4105 EPtot = -2059852.2447 BOND = 22183.9155 ANGLE = 58773.3057 DIHED = 77309.5797 1-4 NB = 25697.3753 1-4 EEL = 341236.7413 VDWAALS = 218005.6219 EELEC = -2803058.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 78263.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526784.4078 EKtot = 533402.1763 EPtot = -2060186.5841 BOND = 22208.4376 ANGLE = 58267.1412 DIHED = 77377.0904 1-4 NB = 25757.8457 1-4 EEL = 341054.6876 VDWAALS = 217744.3074 EELEC = -2802596.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 78264.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526780.7494 EKtot = 533302.8224 EPtot = -2060083.5718 BOND = 22128.4699 ANGLE = 58487.5494 DIHED = 77489.9744 1-4 NB = 25671.4336 1-4 EEL = 341149.6412 VDWAALS = 217186.6148 EELEC = -2802197.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 78265.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526779.6778 EKtot = 532650.3333 EPtot = -2059430.0111 BOND = 22006.4973 ANGLE = 58567.5283 DIHED = 77512.4548 1-4 NB = 25647.5114 1-4 EEL = 341249.5685 VDWAALS = 215905.7918 EELEC = -2800319.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 78266.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526784.6143 EKtot = 533194.7895 EPtot = -2059979.4037 BOND = 22226.6430 ANGLE = 58263.1774 DIHED = 77413.6578 1-4 NB = 25715.0445 1-4 EEL = 341151.8321 VDWAALS = 217784.5170 EELEC = -2802534.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 78267.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526775.2458 EKtot = 533572.3693 EPtot = -2060347.6152 BOND = 22282.6376 ANGLE = 58337.6703 DIHED = 77344.8512 1-4 NB = 25559.0405 1-4 EEL = 341417.7192 VDWAALS = 218518.5220 EELEC = -2803808.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 78268.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526777.3664 EKtot = 532874.4978 EPtot = -2059651.8641 BOND = 22139.5070 ANGLE = 58311.2655 DIHED = 77384.6730 1-4 NB = 25636.7057 1-4 EEL = 341334.1587 VDWAALS = 216156.2085 EELEC = -2800614.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 78269.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526784.9023 EKtot = 532953.5767 EPtot = -2059738.4790 BOND = 21988.7824 ANGLE = 58093.0992 DIHED = 77369.3068 1-4 NB = 25840.8318 1-4 EEL = 341421.3326 VDWAALS = 218233.3315 EELEC = -2802685.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 78270.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526778.8897 EKtot = 533083.4582 EPtot = -2059862.3479 BOND = 22070.7011 ANGLE = 58602.6583 DIHED = 77248.7759 1-4 NB = 25584.7237 1-4 EEL = 341023.2585 VDWAALS = 216614.0328 EELEC = -2801006.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 78271.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526771.2442 EKtot = 531773.0004 EPtot = -2058544.2446 BOND = 22124.8741 ANGLE = 58786.5427 DIHED = 77735.7542 1-4 NB = 25503.0398 1-4 EEL = 341141.1304 VDWAALS = 216540.2158 EELEC = -2800375.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 78272.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526779.8680 EKtot = 532741.4432 EPtot = -2059521.3112 BOND = 21991.3043 ANGLE = 58752.6766 DIHED = 77301.1374 1-4 NB = 25753.1898 1-4 EEL = 341257.8097 VDWAALS = 217408.9195 EELEC = -2801986.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 78273.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526779.4661 EKtot = 532718.0913 EPtot = -2059497.5573 BOND = 21894.1175 ANGLE = 58451.3960 DIHED = 77465.8496 1-4 NB = 25693.6559 1-4 EEL = 341162.1343 VDWAALS = 216617.9484 EELEC = -2800782.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 78274.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526782.7449 EKtot = 532551.5485 EPtot = -2059334.2934 BOND = 22106.7662 ANGLE = 58399.2651 DIHED = 77495.2267 1-4 NB = 25665.6599 1-4 EEL = 341023.7729 VDWAALS = 217880.5705 EELEC = -2801905.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 78275.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526784.6186 EKtot = 534021.0855 EPtot = -2060805.7041 BOND = 22238.8498 ANGLE = 58417.5968 DIHED = 77409.4593 1-4 NB = 25565.7139 1-4 EEL = 341165.1913 VDWAALS = 217924.0946 EELEC = -2803526.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 78276.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526777.2869 EKtot = 532293.1302 EPtot = -2059070.4172 BOND = 22062.0848 ANGLE = 58738.8347 DIHED = 77478.5941 1-4 NB = 25642.6334 1-4 EEL = 341069.7987 VDWAALS = 217886.8929 EELEC = -2801949.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 78277.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526781.7910 EKtot = 533333.4485 EPtot = -2060115.2395 BOND = 22033.5383 ANGLE = 58432.0574 DIHED = 77543.8691 1-4 NB = 25633.5531 1-4 EEL = 341034.9737 VDWAALS = 216528.4380 EELEC = -2801321.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 78278.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526779.0830 EKtot = 532124.4879 EPtot = -2058903.5709 BOND = 21983.0299 ANGLE = 58597.8398 DIHED = 77488.7651 1-4 NB = 25596.5777 1-4 EEL = 341152.7643 VDWAALS = 217506.8030 EELEC = -2801229.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 78279.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526777.8499 EKtot = 533106.4585 EPtot = -2059884.3084 BOND = 22009.5915 ANGLE = 58489.1280 DIHED = 77390.8429 1-4 NB = 25630.6293 1-4 EEL = 341141.5732 VDWAALS = 217047.9327 EELEC = -2801594.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 78280.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526776.8956 EKtot = 533470.2979 EPtot = -2060247.1935 BOND = 22016.1965 ANGLE = 58539.0327 DIHED = 77368.5968 1-4 NB = 25665.2700 1-4 EEL = 341264.1030 VDWAALS = 217766.9371 EELEC = -2802867.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 78281.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526776.8703 EKtot = 532912.4608 EPtot = -2059689.3311 BOND = 22013.7026 ANGLE = 58574.3282 DIHED = 77396.7048 1-4 NB = 25689.2798 1-4 EEL = 341314.3856 VDWAALS = 216937.5179 EELEC = -2801615.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 78282.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526781.4255 EKtot = 533398.0705 EPtot = -2060179.4960 BOND = 21906.0041 ANGLE = 58288.2751 DIHED = 77201.8483 1-4 NB = 25723.8113 1-4 EEL = 341320.5877 VDWAALS = 217817.6525 EELEC = -2802437.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 78283.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526784.9967 EKtot = 533270.3846 EPtot = -2060055.3812 BOND = 22128.0232 ANGLE = 58327.6642 DIHED = 77302.1506 1-4 NB = 25563.9480 1-4 EEL = 341133.0479 VDWAALS = 216454.4602 EELEC = -2800964.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 78284.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526783.8161 EKtot = 532801.2813 EPtot = -2059585.0973 BOND = 22266.0045 ANGLE = 58470.7662 DIHED = 77592.0754 1-4 NB = 25543.4026 1-4 EEL = 340977.5368 VDWAALS = 216631.4231 EELEC = -2801066.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 78285.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526783.2995 EKtot = 532731.3440 EPtot = -2059514.6434 BOND = 21898.5467 ANGLE = 58394.0216 DIHED = 77460.1581 1-4 NB = 25771.7005 1-4 EEL = 341361.9082 VDWAALS = 218100.1734 EELEC = -2802501.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 78286.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526781.2177 EKtot = 533231.9404 EPtot = -2060013.1580 BOND = 22112.4178 ANGLE = 58571.3982 DIHED = 77641.5138 1-4 NB = 25593.4091 1-4 EEL = 341192.7815 VDWAALS = 217044.1307 EELEC = -2802168.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 78287.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526780.4835 EKtot = 533051.2395 EPtot = -2059831.7230 BOND = 21848.9040 ANGLE = 58622.9661 DIHED = 77483.7380 1-4 NB = 25674.3912 1-4 EEL = 341379.9786 VDWAALS = 217612.4244 EELEC = -2802454.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 78288.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526786.8902 EKtot = 533455.5267 EPtot = -2060242.4168 BOND = 22123.6707 ANGLE = 58232.3884 DIHED = 77400.8888 1-4 NB = 25656.3950 1-4 EEL = 341159.1256 VDWAALS = 217725.8711 EELEC = -2802540.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 78289.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526785.5084 EKtot = 532911.0722 EPtot = -2059696.5806 BOND = 21972.3335 ANGLE = 58698.5474 DIHED = 77288.2815 1-4 NB = 25775.1491 1-4 EEL = 341336.9101 VDWAALS = 217053.0847 EELEC = -2801820.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 78290.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526778.5263 EKtot = 531771.2008 EPtot = -2058549.7271 BOND = 21971.6274 ANGLE = 58962.2554 DIHED = 77555.7506 1-4 NB = 25669.4080 1-4 EEL = 341143.6779 VDWAALS = 216865.2802 EELEC = -2800717.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 78291.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526783.6498 EKtot = 532749.8936 EPtot = -2059533.5434 BOND = 21901.1514 ANGLE = 58394.9673 DIHED = 77249.8976 1-4 NB = 25817.5568 1-4 EEL = 341637.6872 VDWAALS = 217650.6766 EELEC = -2802185.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 78292.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526780.3458 EKtot = 532428.9337 EPtot = -2059209.2795 BOND = 22071.2655 ANGLE = 58882.4558 DIHED = 77440.3165 1-4 NB = 25516.6258 1-4 EEL = 341084.5506 VDWAALS = 218161.3342 EELEC = -2802365.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 78293.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526780.0794 EKtot = 533200.1274 EPtot = -2059980.2068 BOND = 22064.4622 ANGLE = 58653.4820 DIHED = 77387.1876 1-4 NB = 25667.1317 1-4 EEL = 341017.4228 VDWAALS = 216496.7642 EELEC = -2801266.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 78294.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526780.8540 EKtot = 533099.2138 EPtot = -2059880.0677 BOND = 22095.1839 ANGLE = 58522.7385 DIHED = 77412.8437 1-4 NB = 25586.0432 1-4 EEL = 341336.7572 VDWAALS = 217111.6497 EELEC = -2801945.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 78295.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526779.2268 EKtot = 532837.4669 EPtot = -2059616.6938 BOND = 21896.4742 ANGLE = 58729.7697 DIHED = 77397.2842 1-4 NB = 25652.8961 1-4 EEL = 341367.5337 VDWAALS = 217589.3336 EELEC = -2802249.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 78296.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526781.6869 EKtot = 532907.4012 EPtot = -2059689.0880 BOND = 21907.2838 ANGLE = 58857.1705 DIHED = 77519.9685 1-4 NB = 25611.9615 1-4 EEL = 340985.4320 VDWAALS = 217667.9884 EELEC = -2802238.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 78297.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526778.5396 EKtot = 533323.1350 EPtot = -2060101.6747 BOND = 22244.6564 ANGLE = 58704.0554 DIHED = 77555.1261 1-4 NB = 25569.6687 1-4 EEL = 340973.3586 VDWAALS = 217275.1443 EELEC = -2802423.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 78298.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526778.8902 EKtot = 532585.1904 EPtot = -2059364.0805 BOND = 21922.3639 ANGLE = 58500.5906 DIHED = 77589.9637 1-4 NB = 25808.0166 1-4 EEL = 341455.8876 VDWAALS = 217673.1765 EELEC = -2802314.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 78299.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526779.1835 EKtot = 532640.6700 EPtot = -2059419.8535 BOND = 22073.8329 ANGLE = 58618.0429 DIHED = 77466.9514 1-4 NB = 25605.2292 1-4 EEL = 341069.6842 VDWAALS = 217129.3794 EELEC = -2801382.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 78300.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526784.0529 EKtot = 533416.0372 EPtot = -2060200.0901 BOND = 22191.9844 ANGLE = 58324.2023 DIHED = 77622.7417 1-4 NB = 25618.5768 1-4 EEL = 341143.6617 VDWAALS = 217295.8630 EELEC = -2802397.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 78301.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526778.4291 EKtot = 532562.8066 EPtot = -2059341.2356 BOND = 21927.9952 ANGLE = 58740.7364 DIHED = 77456.9393 1-4 NB = 25657.1703 1-4 EEL = 341174.7391 VDWAALS = 217014.4194 EELEC = -2801313.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 78302.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526780.7844 EKtot = 532750.8783 EPtot = -2059531.6627 BOND = 22007.8974 ANGLE = 58345.0308 DIHED = 77521.7975 1-4 NB = 25718.5176 1-4 EEL = 341095.1064 VDWAALS = 216087.3867 EELEC = -2800307.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 78303.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526777.3869 EKtot = 532488.9388 EPtot = -2059266.3257 BOND = 21975.2548 ANGLE = 58749.0655 DIHED = 77315.4623 1-4 NB = 25661.0644 1-4 EEL = 341220.1464 VDWAALS = 217366.0994 EELEC = -2801553.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 78304.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526771.9530 EKtot = 532527.0317 EPtot = -2059298.9847 BOND = 22107.6017 ANGLE = 58948.6746 DIHED = 77335.7840 1-4 NB = 25671.1517 1-4 EEL = 340980.5455 VDWAALS = 216512.9235 EELEC = -2800855.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 78305.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526777.5626 EKtot = 533358.0407 EPtot = -2060135.6033 BOND = 22182.2678 ANGLE = 58432.8804 DIHED = 77340.8714 1-4 NB = 25621.4865 1-4 EEL = 341017.2797 VDWAALS = 216310.8598 EELEC = -2801041.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 78306.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526777.0943 EKtot = 533360.9943 EPtot = -2060138.0886 BOND = 22131.2351 ANGLE = 58309.0386 DIHED = 77288.7820 1-4 NB = 25742.5063 1-4 EEL = 341314.0629 VDWAALS = 218408.3775 EELEC = -2803332.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 78307.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526778.0878 EKtot = 533084.8622 EPtot = -2059862.9501 BOND = 22111.7162 ANGLE = 58431.0975 DIHED = 77458.7705 1-4 NB = 25643.9542 1-4 EEL = 341030.2700 VDWAALS = 218233.6980 EELEC = -2802772.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 78308.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526777.7099 EKtot = 532974.5097 EPtot = -2059752.2196 BOND = 22266.5266 ANGLE = 58791.8974 DIHED = 77232.5951 1-4 NB = 25721.0309 1-4 EEL = 341009.8221 VDWAALS = 217939.5438 EELEC = -2802713.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 78309.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526779.2055 EKtot = 533306.3383 EPtot = -2060085.5438 BOND = 22033.1017 ANGLE = 58784.8264 DIHED = 77472.2972 1-4 NB = 25612.4022 1-4 EEL = 341264.3951 VDWAALS = 217209.7777 EELEC = -2802462.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 78310.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526781.0547 EKtot = 532626.3460 EPtot = -2059407.4006 BOND = 22235.5792 ANGLE = 58603.5145 DIHED = 77410.7741 1-4 NB = 25768.0480 1-4 EEL = 341369.8409 VDWAALS = 216931.3282 EELEC = -2801726.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 78311.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526781.5876 EKtot = 533611.1767 EPtot = -2060392.7643 BOND = 22125.1305 ANGLE = 58438.5079 DIHED = 77414.0233 1-4 NB = 25655.4571 1-4 EEL = 341257.3106 VDWAALS = 217181.8154 EELEC = -2802465.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 78312.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526781.5936 EKtot = 533324.0965 EPtot = -2060105.6901 BOND = 21972.3157 ANGLE = 58582.3432 DIHED = 77368.7436 1-4 NB = 25763.5860 1-4 EEL = 341393.3611 VDWAALS = 218065.8545 EELEC = -2803251.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 78313.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526774.1751 EKtot = 532597.6330 EPtot = -2059371.8081 BOND = 22194.1613 ANGLE = 58652.1369 DIHED = 77476.5689 1-4 NB = 25608.7617 1-4 EEL = 341452.4910 VDWAALS = 216273.9511 EELEC = -2801029.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 78314.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526780.6258 EKtot = 533380.9970 EPtot = -2060161.6228 BOND = 22002.6686 ANGLE = 58422.5705 DIHED = 77386.9447 1-4 NB = 25797.2409 1-4 EEL = 341417.1729 VDWAALS = 217653.1968 EELEC = -2802841.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 78315.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526773.4059 EKtot = 532294.1900 EPtot = -2059067.5959 BOND = 22071.6519 ANGLE = 58525.9130 DIHED = 77417.1621 1-4 NB = 25686.4365 1-4 EEL = 341114.8950 VDWAALS = 218099.2945 EELEC = -2801982.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 78316.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526783.1783 EKtot = 533623.7411 EPtot = -2060406.9194 BOND = 22143.2893 ANGLE = 58035.3950 DIHED = 77522.1322 1-4 NB = 25638.7069 1-4 EEL = 341098.7632 VDWAALS = 217509.7406 EELEC = -2802354.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 78317.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1526770.1557 EKtot = 531783.7186 EPtot = -2058553.8743 BOND = 22043.6269 ANGLE = 58580.0993 DIHED = 77307.0799 1-4 NB = 25687.7382 1-4 EEL = 341498.2318 VDWAALS = 217007.9869 EELEC = -2800678.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 78318.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526781.4919 EKtot = 532852.7588 EPtot = -2059634.2507 BOND = 22087.4760 ANGLE = 58407.3016 DIHED = 77475.0076 1-4 NB = 25607.1735 1-4 EEL = 340988.3043 VDWAALS = 217835.2841 EELEC = -2802034.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 78319.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526777.4700 EKtot = 532698.7204 EPtot = -2059476.1904 BOND = 21903.0947 ANGLE = 58746.4783 DIHED = 77439.7150 1-4 NB = 25633.1278 1-4 EEL = 341220.4144 VDWAALS = 216544.1981 EELEC = -2800963.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 78320.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526772.8293 EKtot = 533095.7823 EPtot = -2059868.6116 BOND = 22317.0581 ANGLE = 58440.7522 DIHED = 77441.1734 1-4 NB = 25632.7946 1-4 EEL = 341201.6710 VDWAALS = 216637.6154 EELEC = -2801539.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 78321.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526776.4958 EKtot = 532531.0639 EPtot = -2059307.5598 BOND = 21995.4987 ANGLE = 58705.4440 DIHED = 77375.6515 1-4 NB = 25782.6226 1-4 EEL = 341350.6862 VDWAALS = 217704.9458 EELEC = -2802222.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 78322.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526771.9049 EKtot = 532529.2797 EPtot = -2059301.1846 BOND = 22232.6159 ANGLE = 58622.0495 DIHED = 77582.5308 1-4 NB = 25628.6500 1-4 EEL = 341315.6185 VDWAALS = 218074.7148 EELEC = -2802757.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 78323.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526777.0080 EKtot = 532650.3500 EPtot = -2059427.3581 BOND = 22100.5990 ANGLE = 58195.8303 DIHED = 77563.1438 1-4 NB = 25720.8792 1-4 EEL = 341345.1470 VDWAALS = 215863.0054 EELEC = -2800215.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 78324.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526783.4884 EKtot = 533772.8388 EPtot = -2060556.3272 BOND = 22008.8297 ANGLE = 58199.6555 DIHED = 77668.2936 1-4 NB = 25681.1387 1-4 EEL = 341241.3053 VDWAALS = 217197.5831 EELEC = -2802553.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 78325.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526775.3342 EKtot = 532601.6791 EPtot = -2059377.0133 BOND = 22001.0733 ANGLE = 58380.1984 DIHED = 77718.6511 1-4 NB = 25712.2296 1-4 EEL = 341131.0417 VDWAALS = 217119.2083 EELEC = -2801439.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 78326.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526777.1021 EKtot = 532974.9002 EPtot = -2059752.0023 BOND = 21991.4499 ANGLE = 58332.3622 DIHED = 77474.5396 1-4 NB = 25778.1533 1-4 EEL = 340981.9653 VDWAALS = 218266.6650 EELEC = -2802577.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 78327.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526780.3906 EKtot = 533758.6402 EPtot = -2060539.0307 BOND = 22133.4435 ANGLE = 58460.9579 DIHED = 77351.2767 1-4 NB = 25631.9634 1-4 EEL = 340794.2757 VDWAALS = 217760.5304 EELEC = -2802671.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 78328.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526774.0196 EKtot = 532810.5691 EPtot = -2059584.5887 BOND = 22024.2380 ANGLE = 58383.5655 DIHED = 77356.7958 1-4 NB = 25746.6941 1-4 EEL = 341231.7200 VDWAALS = 216902.0629 EELEC = -2801229.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 78329.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526768.0924 EKtot = 532339.9764 EPtot = -2059108.0689 BOND = 22310.0310 ANGLE = 58901.8326 DIHED = 77614.4033 1-4 NB = 25591.3384 1-4 EEL = 340981.6126 VDWAALS = 217264.1948 EELEC = -2801771.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 78330.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526777.3822 EKtot = 532665.6887 EPtot = -2059443.0710 BOND = 21897.6826 ANGLE = 58475.6306 DIHED = 77559.1205 1-4 NB = 25624.1625 1-4 EEL = 341066.3933 VDWAALS = 215971.1921 EELEC = -2800037.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 78331.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526777.8932 EKtot = 533105.9546 EPtot = -2059883.8477 BOND = 22171.4863 ANGLE = 58656.4812 DIHED = 77520.0362 1-4 NB = 25581.3547 1-4 EEL = 340962.2282 VDWAALS = 217758.0729 EELEC = -2802533.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 78332.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526771.0506 EKtot = 532959.5221 EPtot = -2059730.5727 BOND = 22303.2306 ANGLE = 58669.5207 DIHED = 77383.1007 1-4 NB = 25608.3366 1-4 EEL = 341175.0810 VDWAALS = 217802.0723 EELEC = -2802671.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 78333.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526777.5752 EKtot = 533609.8377 EPtot = -2060387.4130 BOND = 22053.4402 ANGLE = 58718.2322 DIHED = 77530.4707 1-4 NB = 25607.7185 1-4 EEL = 341127.9384 VDWAALS = 216595.4595 EELEC = -2802020.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 78334.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526772.9850 EKtot = 533235.0026 EPtot = -2060007.9875 BOND = 22027.0580 ANGLE = 58378.8775 DIHED = 77477.8955 1-4 NB = 25647.4671 1-4 EEL = 340972.5105 VDWAALS = 218399.3211 EELEC = -2802911.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 78335.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526767.2847 EKtot = 532695.2776 EPtot = -2059462.5622 BOND = 22077.6544 ANGLE = 58540.7046 DIHED = 77549.3101 1-4 NB = 25634.1470 1-4 EEL = 340920.3459 VDWAALS = 218172.6368 EELEC = -2802357.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 78336.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526766.7471 EKtot = 533018.4670 EPtot = -2059785.2141 BOND = 21896.5350 ANGLE = 58624.6814 DIHED = 77505.9752 1-4 NB = 25623.5778 1-4 EEL = 341114.4039 VDWAALS = 217360.6834 EELEC = -2801911.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 78337.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526772.8154 EKtot = 532714.6796 EPtot = -2059487.4950 BOND = 22048.9481 ANGLE = 58593.0727 DIHED = 77288.5906 1-4 NB = 25630.1107 1-4 EEL = 341010.3825 VDWAALS = 217411.9984 EELEC = -2801470.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 78338.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526772.9152 EKtot = 533322.9607 EPtot = -2060095.8759 BOND = 22049.9321 ANGLE = 58497.1890 DIHED = 77669.1472 1-4 NB = 25725.2666 1-4 EEL = 341211.7489 VDWAALS = 216632.2445 EELEC = -2801881.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 78339.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526774.3552 EKtot = 532918.4249 EPtot = -2059692.7801 BOND = 22165.8365 ANGLE = 58337.0994 DIHED = 77321.0309 1-4 NB = 25603.6159 1-4 EEL = 340980.7960 VDWAALS = 216980.4802 EELEC = -2801081.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 78340.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526777.8004 EKtot = 533698.6491 EPtot = -2060476.4495 BOND = 22057.7134 ANGLE = 58226.3815 DIHED = 77382.9780 1-4 NB = 25769.2132 1-4 EEL = 341238.7758 VDWAALS = 218191.6335 EELEC = -2803343.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 78341.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526783.6828 EKtot = 533024.3246 EPtot = -2059808.0074 BOND = 22133.4681 ANGLE = 58585.3296 DIHED = 77347.1429 1-4 NB = 25650.7865 1-4 EEL = 340795.2186 VDWAALS = 216019.2281 EELEC = -2800339.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 78342.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526780.8816 EKtot = 532864.4781 EPtot = -2059645.3597 BOND = 22218.3918 ANGLE = 58429.6931 DIHED = 77409.2608 1-4 NB = 25709.3305 1-4 EEL = 340914.9431 VDWAALS = 217934.6379 EELEC = -2802261.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 78343.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526782.8428 EKtot = 533476.4201 EPtot = -2060259.2628 BOND = 21863.3403 ANGLE = 58817.9717 DIHED = 77384.1886 1-4 NB = 25583.5973 1-4 EEL = 340812.1803 VDWAALS = 216464.3923 EELEC = -2801184.9332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 78344.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526774.7818 EKtot = 532400.6443 EPtot = -2059175.4261 BOND = 21912.2994 ANGLE = 58852.0320 DIHED = 77380.1803 1-4 NB = 25644.1999 1-4 EEL = 341293.4074 VDWAALS = 216494.5152 EELEC = -2800752.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 78345.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526774.1969 EKtot = 532975.0831 EPtot = -2059749.2799 BOND = 21864.7317 ANGLE = 58526.8676 DIHED = 77359.4965 1-4 NB = 25820.5163 1-4 EEL = 341235.9867 VDWAALS = 217377.7915 EELEC = -2801934.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 78346.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526772.4545 EKtot = 532134.4813 EPtot = -2058906.9359 BOND = 22167.3248 ANGLE = 58479.4552 DIHED = 77439.2176 1-4 NB = 25627.6707 1-4 EEL = 340636.4190 VDWAALS = 218718.6401 EELEC = -2801975.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 78347.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526777.5160 EKtot = 533441.0405 EPtot = -2060218.5565 BOND = 21964.7264 ANGLE = 58297.8606 DIHED = 77507.5960 1-4 NB = 25666.9688 1-4 EEL = 341247.6430 VDWAALS = 217516.4990 EELEC = -2802419.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 78348.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526778.5375 EKtot = 533084.6369 EPtot = -2059863.1743 BOND = 22203.0897 ANGLE = 58664.8842 DIHED = 77185.3611 1-4 NB = 25589.6757 1-4 EEL = 340968.5773 VDWAALS = 217263.9426 EELEC = -2801738.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 78349.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526781.5631 EKtot = 532826.9801 EPtot = -2059608.5432 BOND = 22045.4667 ANGLE = 58421.9327 DIHED = 77323.5832 1-4 NB = 25634.4401 1-4 EEL = 341312.9190 VDWAALS = 217643.4502 EELEC = -2801990.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 78350.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526784.0787 EKtot = 532585.8603 EPtot = -2059369.9390 BOND = 22104.7859 ANGLE = 58364.9093 DIHED = 77545.6613 1-4 NB = 25760.8058 1-4 EEL = 340888.8314 VDWAALS = 217546.0398 EELEC = -2801580.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 78351.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526778.0981 EKtot = 533457.3955 EPtot = -2060235.4936 BOND = 22140.0140 ANGLE = 58828.0068 DIHED = 77309.6101 1-4 NB = 25661.9189 1-4 EEL = 340788.4402 VDWAALS = 217273.6788 EELEC = -2802237.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 78352.000 TEMP(K) = 349.33 PRESS = 0.0 Etot = -1526781.3240 EKtot = 534382.7751 EPtot = -2061164.0990 BOND = 22045.1688 ANGLE = 58618.2688 DIHED = 77483.3998 1-4 NB = 25661.3715 1-4 EEL = 341237.1105 VDWAALS = 215998.3260 EELEC = -2802207.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 78353.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526775.3149 EKtot = 532611.8728 EPtot = -2059387.1877 BOND = 22224.0378 ANGLE = 58556.8911 DIHED = 77337.1128 1-4 NB = 25566.5319 1-4 EEL = 340960.9023 VDWAALS = 218110.7117 EELEC = -2802143.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 78354.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526780.4031 EKtot = 533786.4381 EPtot = -2060566.8411 BOND = 21951.4447 ANGLE = 58638.7428 DIHED = 77366.1349 1-4 NB = 25703.2904 1-4 EEL = 341128.1348 VDWAALS = 217035.6790 EELEC = -2802390.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 78355.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526778.1653 EKtot = 532082.9789 EPtot = -2058861.1441 BOND = 21970.2588 ANGLE = 58689.0760 DIHED = 77609.0562 1-4 NB = 25701.4556 1-4 EEL = 340752.7490 VDWAALS = 217565.2779 EELEC = -2801149.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 78356.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526785.7529 EKtot = 533601.7209 EPtot = -2060387.4738 BOND = 22068.7512 ANGLE = 58056.6564 DIHED = 77414.4755 1-4 NB = 25718.3255 1-4 EEL = 341093.6323 VDWAALS = 218675.5530 EELEC = -2803414.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 78357.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526779.9177 EKtot = 533773.7884 EPtot = -2060553.7061 BOND = 22131.3140 ANGLE = 58450.0124 DIHED = 77553.6096 1-4 NB = 25623.5520 1-4 EEL = 340884.9407 VDWAALS = 218178.8301 EELEC = -2803375.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 78358.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526779.9097 EKtot = 532524.4668 EPtot = -2059304.3765 BOND = 21887.7487 ANGLE = 58455.1684 DIHED = 77539.0301 1-4 NB = 25675.3901 1-4 EEL = 340897.9981 VDWAALS = 216719.8405 EELEC = -2800479.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 78359.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526782.8158 EKtot = 532396.1901 EPtot = -2059179.0060 BOND = 22001.3482 ANGLE = 58682.8785 DIHED = 77609.1705 1-4 NB = 25757.8669 1-4 EEL = 341083.2912 VDWAALS = 217566.3238 EELEC = -2801879.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 78360.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526780.1668 EKtot = 532590.8639 EPtot = -2059371.0307 BOND = 22002.8928 ANGLE = 58621.5725 DIHED = 77328.3195 1-4 NB = 25760.2481 1-4 EEL = 341095.8375 VDWAALS = 217383.6641 EELEC = -2801563.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 78361.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526772.4068 EKtot = 531942.6707 EPtot = -2058715.0775 BOND = 21918.4286 ANGLE = 58576.2495 DIHED = 77409.0502 1-4 NB = 25741.2034 1-4 EEL = 341259.1348 VDWAALS = 216674.1701 EELEC = -2800293.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 78362.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526783.9613 EKtot = 532684.6697 EPtot = -2059468.6310 BOND = 22009.2614 ANGLE = 58573.4966 DIHED = 77441.1475 1-4 NB = 25642.3535 1-4 EEL = 340864.9320 VDWAALS = 217631.4140 EELEC = -2801631.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 78363.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526781.3498 EKtot = 533100.7752 EPtot = -2059882.1250 BOND = 22219.6833 ANGLE = 58517.9646 DIHED = 77390.8347 1-4 NB = 25487.1519 1-4 EEL = 340834.2586 VDWAALS = 217793.3644 EELEC = -2802125.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 78364.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526779.2749 EKtot = 532587.3960 EPtot = -2059366.6709 BOND = 22076.3317 ANGLE = 58718.3989 DIHED = 77253.3842 1-4 NB = 25675.8195 1-4 EEL = 341005.1512 VDWAALS = 215547.3321 EELEC = -2799643.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 78365.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526779.0370 EKtot = 532814.6703 EPtot = -2059593.7073 BOND = 22031.2870 ANGLE = 58437.0975 DIHED = 77390.4758 1-4 NB = 25729.2452 1-4 EEL = 341087.5346 VDWAALS = 216158.7012 EELEC = -2800428.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 78366.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526782.2978 EKtot = 533428.1800 EPtot = -2060210.4779 BOND = 21991.6073 ANGLE = 58373.3341 DIHED = 77321.9825 1-4 NB = 25857.3466 1-4 EEL = 341067.5495 VDWAALS = 216534.5794 EELEC = -2801356.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 78367.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526779.5112 EKtot = 532411.1361 EPtot = -2059190.6473 BOND = 22236.1191 ANGLE = 58432.1535 DIHED = 77438.9163 1-4 NB = 25737.8836 1-4 EEL = 341184.8912 VDWAALS = 216834.7827 EELEC = -2801055.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 78368.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526778.5054 EKtot = 532764.4955 EPtot = -2059543.0009 BOND = 22003.7641 ANGLE = 58517.9580 DIHED = 77262.6466 1-4 NB = 25671.0143 1-4 EEL = 341014.0580 VDWAALS = 216488.9573 EELEC = -2800501.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 78369.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526776.7206 EKtot = 532468.2783 EPtot = -2059244.9989 BOND = 22056.4930 ANGLE = 58623.6639 DIHED = 77525.5431 1-4 NB = 25669.9733 1-4 EEL = 340941.5954 VDWAALS = 217752.5257 EELEC = -2801814.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 78370.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526783.7653 EKtot = 533412.2620 EPtot = -2060196.0273 BOND = 21970.6955 ANGLE = 58424.0432 DIHED = 77355.2522 1-4 NB = 25809.6152 1-4 EEL = 341434.0728 VDWAALS = 217069.7472 EELEC = -2802259.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 78371.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526783.9175 EKtot = 533639.1838 EPtot = -2060423.1013 BOND = 22088.0289 ANGLE = 58162.6053 DIHED = 77200.4314 1-4 NB = 25727.1255 1-4 EEL = 341389.7854 VDWAALS = 217867.5563 EELEC = -2802858.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 78372.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526777.7374 EKtot = 533113.1838 EPtot = -2059890.9212 BOND = 21973.3718 ANGLE = 58567.8094 DIHED = 77456.9514 1-4 NB = 25634.5145 1-4 EEL = 341092.9275 VDWAALS = 217272.0831 EELEC = -2801888.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 78373.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526784.6568 EKtot = 533183.2878 EPtot = -2059967.9446 BOND = 22046.1810 ANGLE = 57959.0415 DIHED = 77435.0628 1-4 NB = 25718.1753 1-4 EEL = 341537.2201 VDWAALS = 217029.0082 EELEC = -2801692.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 78374.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526780.5972 EKtot = 532460.8997 EPtot = -2059241.4970 BOND = 22107.4053 ANGLE = 58650.1666 DIHED = 77289.4953 1-4 NB = 25614.9783 1-4 EEL = 341002.5432 VDWAALS = 217055.0158 EELEC = -2800961.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 78375.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526779.6306 EKtot = 532476.1331 EPtot = -2059255.7637 BOND = 22083.4046 ANGLE = 58289.1653 DIHED = 77367.3950 1-4 NB = 25619.0916 1-4 EEL = 341155.8154 VDWAALS = 216933.4788 EELEC = -2800704.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 78376.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526776.3558 EKtot = 532862.6338 EPtot = -2059638.9897 BOND = 22014.8324 ANGLE = 58352.0733 DIHED = 77400.8119 1-4 NB = 25592.6563 1-4 EEL = 341274.3119 VDWAALS = 217772.8328 EELEC = -2802046.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 78377.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526772.7720 EKtot = 532508.8513 EPtot = -2059281.6233 BOND = 22093.3348 ANGLE = 58649.0377 DIHED = 77439.6715 1-4 NB = 25696.0681 1-4 EEL = 341154.7864 VDWAALS = 217816.5832 EELEC = -2802131.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 78378.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526777.0742 EKtot = 533312.1536 EPtot = -2060089.2278 BOND = 22021.4199 ANGLE = 58374.8669 DIHED = 77358.8559 1-4 NB = 25481.4779 1-4 EEL = 341069.8131 VDWAALS = 218417.2467 EELEC = -2802812.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 78379.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526774.4571 EKtot = 532828.7718 EPtot = -2059603.2289 BOND = 22016.3334 ANGLE = 58232.4512 DIHED = 77420.6226 1-4 NB = 25757.6648 1-4 EEL = 341202.1468 VDWAALS = 216671.9608 EELEC = -2800904.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 78380.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526773.6747 EKtot = 532271.4402 EPtot = -2059045.1149 BOND = 22136.2148 ANGLE = 58314.3386 DIHED = 77343.8679 1-4 NB = 25700.8606 1-4 EEL = 341147.0627 VDWAALS = 217671.1274 EELEC = -2801358.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 78381.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526776.7922 EKtot = 532798.8469 EPtot = -2059575.6391 BOND = 21904.0871 ANGLE = 58811.2624 DIHED = 77536.9341 1-4 NB = 25684.3873 1-4 EEL = 341291.7987 VDWAALS = 217521.6218 EELEC = -2802325.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 78382.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526780.3686 EKtot = 532644.2990 EPtot = -2059424.6676 BOND = 22166.2086 ANGLE = 58420.1391 DIHED = 77216.5970 1-4 NB = 25638.7732 1-4 EEL = 341124.6419 VDWAALS = 216159.3865 EELEC = -2800150.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 78383.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526779.1738 EKtot = 532408.4963 EPtot = -2059187.6701 BOND = 21869.7829 ANGLE = 58442.9068 DIHED = 77562.8844 1-4 NB = 25727.4007 1-4 EEL = 341501.8891 VDWAALS = 215759.1021 EELEC = -2800051.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 78384.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526783.3887 EKtot = 532914.8879 EPtot = -2059698.2766 BOND = 22106.6327 ANGLE = 58362.2502 DIHED = 77411.3324 1-4 NB = 25725.5248 1-4 EEL = 341123.9443 VDWAALS = 217442.5868 EELEC = -2801870.5477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 78385.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526782.8011 EKtot = 533845.6347 EPtot = -2060628.4358 BOND = 22153.7668 ANGLE = 58261.4384 DIHED = 77519.6613 1-4 NB = 25532.5389 1-4 EEL = 341464.0323 VDWAALS = 216210.9104 EELEC = -2801770.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 78386.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526776.2812 EKtot = 532516.7532 EPtot = -2059293.0344 BOND = 22328.2407 ANGLE = 58445.4123 DIHED = 77324.7987 1-4 NB = 25527.1826 1-4 EEL = 340893.9170 VDWAALS = 216798.1066 EELEC = -2800610.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 78387.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526779.7038 EKtot = 533285.7661 EPtot = -2060065.4699 BOND = 21986.3963 ANGLE = 58475.3131 DIHED = 77390.1301 1-4 NB = 25635.0477 1-4 EEL = 340890.6730 VDWAALS = 217658.8961 EELEC = -2802101.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 78388.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526781.9706 EKtot = 532963.9115 EPtot = -2059745.8821 BOND = 22135.4417 ANGLE = 58538.5604 DIHED = 77394.1636 1-4 NB = 25594.5808 1-4 EEL = 341060.9525 VDWAALS = 217158.8468 EELEC = -2801628.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 78389.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526777.8250 EKtot = 532721.4482 EPtot = -2059499.2732 BOND = 22087.1327 ANGLE = 58651.2794 DIHED = 77461.2581 1-4 NB = 25644.4856 1-4 EEL = 341303.7658 VDWAALS = 218698.6922 EELEC = -2803345.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 78390.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526781.7048 EKtot = 532993.4897 EPtot = -2059775.1945 BOND = 21989.0513 ANGLE = 58365.9346 DIHED = 77400.7260 1-4 NB = 25777.4482 1-4 EEL = 341442.6297 VDWAALS = 217498.6853 EELEC = -2802249.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 78391.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526779.2151 EKtot = 532910.0765 EPtot = -2059689.2916 BOND = 22139.8143 ANGLE = 58700.5569 DIHED = 77574.8071 1-4 NB = 25637.1489 1-4 EEL = 340988.8301 VDWAALS = 216354.0015 EELEC = -2801084.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 78392.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526781.2649 EKtot = 533586.4807 EPtot = -2060367.7456 BOND = 22160.8893 ANGLE = 58431.3940 DIHED = 77421.6805 1-4 NB = 25698.7627 1-4 EEL = 341133.4428 VDWAALS = 217472.8833 EELEC = -2802686.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 78393.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526778.7707 EKtot = 532857.9366 EPtot = -2059636.7073 BOND = 22019.8271 ANGLE = 58195.1030 DIHED = 77437.0293 1-4 NB = 25707.3093 1-4 EEL = 341290.1940 VDWAALS = 218184.2453 EELEC = -2802470.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 78394.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526772.4840 EKtot = 532328.1620 EPtot = -2059100.6459 BOND = 22390.8405 ANGLE = 58412.0781 DIHED = 77270.2577 1-4 NB = 25709.3394 1-4 EEL = 341176.3469 VDWAALS = 218535.7290 EELEC = -2802595.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 78395.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526780.8663 EKtot = 533368.4150 EPtot = -2060149.2813 BOND = 22145.6352 ANGLE = 58272.6498 DIHED = 77446.7795 1-4 NB = 25584.8764 1-4 EEL = 341315.5376 VDWAALS = 217351.9446 EELEC = -2802266.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 78396.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526780.0301 EKtot = 533311.5171 EPtot = -2060091.5472 BOND = 22005.0929 ANGLE = 58344.8965 DIHED = 77387.8897 1-4 NB = 25620.4484 1-4 EEL = 340999.4044 VDWAALS = 217650.6469 EELEC = -2802099.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 78397.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526779.0545 EKtot = 533164.4463 EPtot = -2059943.5008 BOND = 21829.7984 ANGLE = 58704.5625 DIHED = 77265.9497 1-4 NB = 25757.7137 1-4 EEL = 341216.3059 VDWAALS = 217180.5393 EELEC = -2801898.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 78398.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526776.5722 EKtot = 533174.0539 EPtot = -2059950.6261 BOND = 22079.1606 ANGLE = 58575.1946 DIHED = 77302.2959 1-4 NB = 25677.5886 1-4 EEL = 341133.0392 VDWAALS = 217153.7928 EELEC = -2801871.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 78399.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526777.1270 EKtot = 532941.0550 EPtot = -2059718.1820 BOND = 22176.0744 ANGLE = 58804.6528 DIHED = 77390.9766 1-4 NB = 25496.1424 1-4 EEL = 340781.3890 VDWAALS = 217368.1813 EELEC = -2801735.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 78400.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526774.7111 EKtot = 532963.0797 EPtot = -2059737.7908 BOND = 22245.3055 ANGLE = 58727.5816 DIHED = 77419.3953 1-4 NB = 25726.8718 1-4 EEL = 341063.5422 VDWAALS = 217486.9918 EELEC = -2802407.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 78401.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526776.7015 EKtot = 532403.1672 EPtot = -2059179.8687 BOND = 22133.6007 ANGLE = 58708.7098 DIHED = 77499.1323 1-4 NB = 25587.2363 1-4 EEL = 340942.8528 VDWAALS = 217892.7088 EELEC = -2801944.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 78402.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526783.2826 EKtot = 533044.0404 EPtot = -2059827.3230 BOND = 21974.2023 ANGLE = 58444.0866 DIHED = 77535.5846 1-4 NB = 25690.2463 1-4 EEL = 341166.0917 VDWAALS = 217797.4338 EELEC = -2802434.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 78403.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526783.0198 EKtot = 532551.6274 EPtot = -2059334.6473 BOND = 22265.1053 ANGLE = 58385.0615 DIHED = 77456.2890 1-4 NB = 25836.9698 1-4 EEL = 341247.0976 VDWAALS = 216688.3808 EELEC = -2801213.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 78404.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526773.8473 EKtot = 533142.8621 EPtot = -2059916.7094 BOND = 22205.0599 ANGLE = 58560.9068 DIHED = 77261.6026 1-4 NB = 25577.5619 1-4 EEL = 341007.3571 VDWAALS = 216181.2955 EELEC = -2800710.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 78405.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526775.3299 EKtot = 533551.5870 EPtot = -2060326.9169 BOND = 21991.8401 ANGLE = 58511.1830 DIHED = 77266.7706 1-4 NB = 25729.7094 1-4 EEL = 341257.1397 VDWAALS = 216595.7428 EELEC = -2801679.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 78406.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526769.7312 EKtot = 532865.9623 EPtot = -2059635.6935 BOND = 21997.3030 ANGLE = 58457.1653 DIHED = 77514.9594 1-4 NB = 25850.1599 1-4 EEL = 341267.7634 VDWAALS = 218296.3062 EELEC = -2803019.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 78407.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526775.9879 EKtot = 532312.9681 EPtot = -2059088.9561 BOND = 22431.3493 ANGLE = 58161.7733 DIHED = 77358.3168 1-4 NB = 25664.1265 1-4 EEL = 341044.5953 VDWAALS = 216790.0015 EELEC = -2800539.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 78408.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526779.3924 EKtot = 532344.3987 EPtot = -2059123.7911 BOND = 22276.3897 ANGLE = 58535.0172 DIHED = 77468.2643 1-4 NB = 25818.7927 1-4 EEL = 341218.6337 VDWAALS = 217555.9011 EELEC = -2801996.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 78409.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526775.0927 EKtot = 532925.6506 EPtot = -2059700.7433 BOND = 22130.2740 ANGLE = 58755.4503 DIHED = 77325.7423 1-4 NB = 25709.2107 1-4 EEL = 341234.1722 VDWAALS = 217024.3502 EELEC = -2801879.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 78410.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526781.7358 EKtot = 533176.5218 EPtot = -2059958.2576 BOND = 21892.6306 ANGLE = 58666.2807 DIHED = 77497.8314 1-4 NB = 25786.5725 1-4 EEL = 341269.6845 VDWAALS = 216271.7263 EELEC = -2801342.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 78411.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526773.4593 EKtot = 532356.5942 EPtot = -2059130.0535 BOND = 21988.0454 ANGLE = 59022.2646 DIHED = 77386.8830 1-4 NB = 25603.2751 1-4 EEL = 341166.8141 VDWAALS = 217702.9183 EELEC = -2802000.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 78412.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526779.9289 EKtot = 533860.5754 EPtot = -2060640.5043 BOND = 21976.1327 ANGLE = 58684.4676 DIHED = 77512.7398 1-4 NB = 25675.8224 1-4 EEL = 341193.3640 VDWAALS = 215575.6890 EELEC = -2801258.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 78413.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526775.6551 EKtot = 532467.2238 EPtot = -2059242.8789 BOND = 21992.5810 ANGLE = 58197.9096 DIHED = 77535.9837 1-4 NB = 25721.0427 1-4 EEL = 341331.0524 VDWAALS = 217099.8151 EELEC = -2801121.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 78414.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526777.2705 EKtot = 532788.6188 EPtot = -2059565.8893 BOND = 22241.0942 ANGLE = 58493.7707 DIHED = 77351.3200 1-4 NB = 25777.0387 1-4 EEL = 341353.7005 VDWAALS = 217128.3376 EELEC = -2801911.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 78415.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526779.8262 EKtot = 533557.5626 EPtot = -2060337.3889 BOND = 22065.5227 ANGLE = 58617.1558 DIHED = 77482.4308 1-4 NB = 25640.3354 1-4 EEL = 341205.6245 VDWAALS = 217197.0171 EELEC = -2802545.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 78416.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526781.2451 EKtot = 532865.3785 EPtot = -2059646.6236 BOND = 21965.5057 ANGLE = 58758.0099 DIHED = 77452.4812 1-4 NB = 25583.5608 1-4 EEL = 341299.0332 VDWAALS = 215825.9574 EELEC = -2800531.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 78417.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526784.0247 EKtot = 534031.8793 EPtot = -2060815.9041 BOND = 22114.0135 ANGLE = 58595.4873 DIHED = 77238.5206 1-4 NB = 25617.5798 1-4 EEL = 341099.4622 VDWAALS = 217660.7237 EELEC = -2803141.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 78418.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526779.2600 EKtot = 533135.5576 EPtot = -2059914.8176 BOND = 22218.9905 ANGLE = 58593.2755 DIHED = 77367.4710 1-4 NB = 25566.9337 1-4 EEL = 341050.5528 VDWAALS = 218452.1100 EELEC = -2803164.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 78419.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526780.5539 EKtot = 532831.8517 EPtot = -2059612.4056 BOND = 21945.4405 ANGLE = 58563.0834 DIHED = 77418.3051 1-4 NB = 25544.6413 1-4 EEL = 341466.2898 VDWAALS = 216996.1598 EELEC = -2801546.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 78420.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526776.2561 EKtot = 532746.8157 EPtot = -2059523.0718 BOND = 21982.3806 ANGLE = 58949.1062 DIHED = 77326.3915 1-4 NB = 25556.5065 1-4 EEL = 341048.1915 VDWAALS = 217092.9746 EELEC = -2801478.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 78421.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526776.6075 EKtot = 533024.7384 EPtot = -2059801.3459 BOND = 22156.9118 ANGLE = 58506.5468 DIHED = 77577.6807 1-4 NB = 25643.5180 1-4 EEL = 341069.3236 VDWAALS = 216973.4669 EELEC = -2801728.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 78422.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526777.6730 EKtot = 533751.5433 EPtot = -2060529.2163 BOND = 22270.8067 ANGLE = 58267.7462 DIHED = 77477.5161 1-4 NB = 25562.1848 1-4 EEL = 340854.3683 VDWAALS = 217729.0429 EELEC = -2802690.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 78423.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526773.6338 EKtot = 532835.1245 EPtot = -2059608.7584 BOND = 22333.7385 ANGLE = 58540.0340 DIHED = 77480.4000 1-4 NB = 25605.0646 1-4 EEL = 341108.6812 VDWAALS = 215866.8561 EELEC = -2800543.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 78424.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526779.2792 EKtot = 532101.7166 EPtot = -2058880.9958 BOND = 22167.9058 ANGLE = 58255.4720 DIHED = 77572.8694 1-4 NB = 25680.8909 1-4 EEL = 341303.3258 VDWAALS = 216354.1866 EELEC = -2800215.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 78425.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526782.1886 EKtot = 532546.7839 EPtot = -2059328.9725 BOND = 21960.0642 ANGLE = 58750.6342 DIHED = 77431.7487 1-4 NB = 25628.9837 1-4 EEL = 341107.6294 VDWAALS = 217993.2532 EELEC = -2802201.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 78426.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526780.5858 EKtot = 532611.2922 EPtot = -2059391.8779 BOND = 21961.7406 ANGLE = 58583.6087 DIHED = 77588.4406 1-4 NB = 25696.7630 1-4 EEL = 341129.0753 VDWAALS = 218742.7840 EELEC = -2803094.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 78427.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526776.2398 EKtot = 532654.1668 EPtot = -2059430.4066 BOND = 21959.5821 ANGLE = 58858.0967 DIHED = 77235.3855 1-4 NB = 25683.9150 1-4 EEL = 341049.9874 VDWAALS = 216491.1968 EELEC = -2800708.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 78428.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526779.4980 EKtot = 532637.6596 EPtot = -2059417.1576 BOND = 22004.4347 ANGLE = 58873.0465 DIHED = 77505.6159 1-4 NB = 25711.8146 1-4 EEL = 341194.7426 VDWAALS = 216934.5504 EELEC = -2801641.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 78429.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526779.9439 EKtot = 533171.4308 EPtot = -2059951.3747 BOND = 22343.0844 ANGLE = 58547.8565 DIHED = 77603.2606 1-4 NB = 25624.3035 1-4 EEL = 341083.8531 VDWAALS = 218371.8345 EELEC = -2803525.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 78430.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526775.9942 EKtot = 532504.8691 EPtot = -2059280.8633 BOND = 22298.1176 ANGLE = 58578.4111 DIHED = 77378.3852 1-4 NB = 25760.3925 1-4 EEL = 341188.3384 VDWAALS = 217478.5262 EELEC = -2801963.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 78431.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526772.5820 EKtot = 532494.5705 EPtot = -2059267.1525 BOND = 22141.1328 ANGLE = 59086.0066 DIHED = 77307.5152 1-4 NB = 25651.2349 1-4 EEL = 340961.5606 VDWAALS = 216255.4188 EELEC = -2800670.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 78432.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526775.6118 EKtot = 533165.1527 EPtot = -2059940.7644 BOND = 22293.0987 ANGLE = 58969.3753 DIHED = 77487.2743 1-4 NB = 25593.5743 1-4 EEL = 341040.4257 VDWAALS = 217342.7779 EELEC = -2802667.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 78433.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526779.8029 EKtot = 532787.1065 EPtot = -2059566.9093 BOND = 22281.4498 ANGLE = 58381.9856 DIHED = 77632.8542 1-4 NB = 25605.5856 1-4 EEL = 341486.3676 VDWAALS = 215403.0394 EELEC = -2800358.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 78434.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526780.1768 EKtot = 533847.1858 EPtot = -2060627.3626 BOND = 22118.8650 ANGLE = 58698.3840 DIHED = 77457.0849 1-4 NB = 25697.8127 1-4 EEL = 341083.4738 VDWAALS = 217625.4778 EELEC = -2803308.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 78435.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526774.2912 EKtot = 533491.7572 EPtot = -2060266.0485 BOND = 21830.4816 ANGLE = 58746.0838 DIHED = 77413.3237 1-4 NB = 25661.9571 1-4 EEL = 341228.4091 VDWAALS = 217077.9575 EELEC = -2802224.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 78436.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526778.4584 EKtot = 533362.5707 EPtot = -2060141.0291 BOND = 22258.3662 ANGLE = 58690.6486 DIHED = 77605.7709 1-4 NB = 25576.9670 1-4 EEL = 341429.8994 VDWAALS = 217918.7756 EELEC = -2803621.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 78437.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526781.4372 EKtot = 533289.6567 EPtot = -2060071.0938 BOND = 21987.4441 ANGLE = 58625.2173 DIHED = 77378.4875 1-4 NB = 25835.2066 1-4 EEL = 341344.9653 VDWAALS = 216749.3844 EELEC = -2801991.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 78438.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526778.0939 EKtot = 532554.1312 EPtot = -2059332.2251 BOND = 22026.4720 ANGLE = 58704.7257 DIHED = 77757.4269 1-4 NB = 25590.3895 1-4 EEL = 341276.7115 VDWAALS = 216801.4282 EELEC = -2801489.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 78439.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526779.4749 EKtot = 532838.5032 EPtot = -2059617.9781 BOND = 22017.1426 ANGLE = 58823.9379 DIHED = 77378.0653 1-4 NB = 25844.9452 1-4 EEL = 341296.0791 VDWAALS = 216260.9067 EELEC = -2801239.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 78440.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526783.5265 EKtot = 533390.0825 EPtot = -2060173.6090 BOND = 21818.6600 ANGLE = 58733.8337 DIHED = 77363.9297 1-4 NB = 25579.1732 1-4 EEL = 341235.8911 VDWAALS = 217490.8416 EELEC = -2802395.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 78441.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526773.9323 EKtot = 533083.1203 EPtot = -2059857.0526 BOND = 22329.0545 ANGLE = 58881.9452 DIHED = 77422.6790 1-4 NB = 25562.4050 1-4 EEL = 341051.3547 VDWAALS = 216600.4153 EELEC = -2801704.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 78442.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526777.5286 EKtot = 533069.8402 EPtot = -2059847.3688 BOND = 22163.4526 ANGLE = 58715.8634 DIHED = 77491.1586 1-4 NB = 25657.4671 1-4 EEL = 341256.5512 VDWAALS = 217185.1096 EELEC = -2802316.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 78443.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526774.7228 EKtot = 532797.1514 EPtot = -2059571.8741 BOND = 22203.5046 ANGLE = 58802.9741 DIHED = 77392.5227 1-4 NB = 25626.0141 1-4 EEL = 341049.3693 VDWAALS = 217895.1893 EELEC = -2802541.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 78444.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526775.5203 EKtot = 533573.3920 EPtot = -2060348.9123 BOND = 22316.3224 ANGLE = 58576.1161 DIHED = 77397.7791 1-4 NB = 25783.9211 1-4 EEL = 341521.8448 VDWAALS = 216994.4659 EELEC = -2802939.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 78445.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526777.0671 EKtot = 533185.6499 EPtot = -2059962.7169 BOND = 22220.4754 ANGLE = 58607.6249 DIHED = 77361.0918 1-4 NB = 25688.1793 1-4 EEL = 341335.2831 VDWAALS = 218576.7347 EELEC = -2803752.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 78446.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526778.9659 EKtot = 533563.3469 EPtot = -2060342.3129 BOND = 22339.4970 ANGLE = 58623.4650 DIHED = 77412.9658 1-4 NB = 25713.3369 1-4 EEL = 341295.8382 VDWAALS = 217547.7458 EELEC = -2803275.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 78447.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526780.4251 EKtot = 533229.8360 EPtot = -2060010.2611 BOND = 21999.3997 ANGLE = 58574.4177 DIHED = 77525.3248 1-4 NB = 25689.4574 1-4 EEL = 341306.5729 VDWAALS = 218080.8150 EELEC = -2803186.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 78448.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526775.7094 EKtot = 532648.9657 EPtot = -2059424.6751 BOND = 22255.3410 ANGLE = 58766.1813 DIHED = 77314.8130 1-4 NB = 25602.2192 1-4 EEL = 341223.1898 VDWAALS = 217275.4483 EELEC = -2801861.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 78449.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526772.0593 EKtot = 532211.5374 EPtot = -2058983.5967 BOND = 22120.5667 ANGLE = 58863.3302 DIHED = 77503.2187 1-4 NB = 25620.1797 1-4 EEL = 341180.4883 VDWAALS = 218106.8915 EELEC = -2802378.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 78450.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526774.9700 EKtot = 532827.7776 EPtot = -2059602.7475 BOND = 22196.5995 ANGLE = 58571.9415 DIHED = 77407.7909 1-4 NB = 25641.7799 1-4 EEL = 341238.1930 VDWAALS = 217126.7778 EELEC = -2801785.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 78451.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526771.5316 EKtot = 533108.2866 EPtot = -2059879.8181 BOND = 22219.6201 ANGLE = 58971.9879 DIHED = 77571.1665 1-4 NB = 25657.7053 1-4 EEL = 341176.3785 VDWAALS = 217172.4821 EELEC = -2802649.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 78452.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526777.0953 EKtot = 532942.0094 EPtot = -2059719.1047 BOND = 22055.8058 ANGLE = 58680.5374 DIHED = 77399.6674 1-4 NB = 25680.8072 1-4 EEL = 341207.2227 VDWAALS = 217540.5234 EELEC = -2802283.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 78453.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526776.6456 EKtot = 532995.4527 EPtot = -2059772.0983 BOND = 22206.5916 ANGLE = 58781.7523 DIHED = 77453.0636 1-4 NB = 25722.2130 1-4 EEL = 341301.6117 VDWAALS = 217096.0199 EELEC = -2802333.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 78454.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526770.8842 EKtot = 533665.5029 EPtot = -2060436.3870 BOND = 22045.8963 ANGLE = 58934.0129 DIHED = 77334.8095 1-4 NB = 25625.5068 1-4 EEL = 341509.1373 VDWAALS = 217551.7230 EELEC = -2803437.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 78455.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526776.2443 EKtot = 532807.2932 EPtot = -2059583.5375 BOND = 22309.6630 ANGLE = 58562.2114 DIHED = 77607.3637 1-4 NB = 25743.8435 1-4 EEL = 341423.9609 VDWAALS = 216510.3534 EELEC = -2801740.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 78456.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526772.4570 EKtot = 532858.2402 EPtot = -2059630.6972 BOND = 22062.8994 ANGLE = 58806.4152 DIHED = 77392.1234 1-4 NB = 25774.0955 1-4 EEL = 341276.4605 VDWAALS = 217510.0998 EELEC = -2802452.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 78457.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526776.6491 EKtot = 532545.1311 EPtot = -2059321.7802 BOND = 22028.4086 ANGLE = 58549.6311 DIHED = 77394.8721 1-4 NB = 25654.3606 1-4 EEL = 341404.4232 VDWAALS = 215986.5692 EELEC = -2800340.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 78458.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526776.4256 EKtot = 532675.9549 EPtot = -2059452.3805 BOND = 22073.2630 ANGLE = 58764.2124 DIHED = 77516.9734 1-4 NB = 25558.4951 1-4 EEL = 341063.7922 VDWAALS = 217325.6000 EELEC = -2801754.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 78459.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526770.8189 EKtot = 532916.6159 EPtot = -2059687.4347 BOND = 22205.0900 ANGLE = 58833.2063 DIHED = 77374.5611 1-4 NB = 25606.6215 1-4 EEL = 341236.1510 VDWAALS = 216654.1478 EELEC = -2801597.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 78460.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526773.3262 EKtot = 532432.5855 EPtot = -2059205.9117 BOND = 22046.7775 ANGLE = 58613.8536 DIHED = 77396.8604 1-4 NB = 25696.4912 1-4 EEL = 341480.7262 VDWAALS = 215596.4546 EELEC = -2800037.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 78461.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526777.7303 EKtot = 533762.8430 EPtot = -2060540.5733 BOND = 22019.2005 ANGLE = 58482.2089 DIHED = 77484.3697 1-4 NB = 25596.1743 1-4 EEL = 341158.5715 VDWAALS = 217063.9474 EELEC = -2802345.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 78462.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526777.8546 EKtot = 532477.2621 EPtot = -2059255.1167 BOND = 21955.0179 ANGLE = 58566.1134 DIHED = 77587.7265 1-4 NB = 25659.4824 1-4 EEL = 340866.5282 VDWAALS = 215760.1070 EELEC = -2799650.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 78463.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526775.9588 EKtot = 533622.9295 EPtot = -2060398.8883 BOND = 22078.7509 ANGLE = 58683.9933 DIHED = 77479.0992 1-4 NB = 25721.6544 1-4 EEL = 341087.2066 VDWAALS = 216883.9813 EELEC = -2802333.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 78464.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526772.8227 EKtot = 532907.9377 EPtot = -2059680.7605 BOND = 21853.3572 ANGLE = 58668.5976 DIHED = 77441.6242 1-4 NB = 25793.7956 1-4 EEL = 341318.0197 VDWAALS = 217564.3014 EELEC = -2802320.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 78465.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526775.8534 EKtot = 532309.8800 EPtot = -2059085.7334 BOND = 22109.8168 ANGLE = 58197.4307 DIHED = 77519.9492 1-4 NB = 25788.2978 1-4 EEL = 341582.7399 VDWAALS = 216636.6341 EELEC = -2800920.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 78466.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526773.7692 EKtot = 533819.4884 EPtot = -2060593.2576 BOND = 22157.5395 ANGLE = 58522.0095 DIHED = 77377.3293 1-4 NB = 25643.7897 1-4 EEL = 341152.8896 VDWAALS = 216685.0158 EELEC = -2802131.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 78467.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526773.7752 EKtot = 532731.6048 EPtot = -2059505.3800 BOND = 22215.5331 ANGLE = 58437.3185 DIHED = 77280.7740 1-4 NB = 25597.4453 1-4 EEL = 341368.8404 VDWAALS = 217049.0384 EELEC = -2801454.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 78468.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526775.3193 EKtot = 533393.5524 EPtot = -2060168.8717 BOND = 22010.8147 ANGLE = 58498.7057 DIHED = 77653.7779 1-4 NB = 25550.3946 1-4 EEL = 341058.5469 VDWAALS = 217106.0952 EELEC = -2802047.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 78469.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526777.7780 EKtot = 533608.1171 EPtot = -2060385.8951 BOND = 21901.6665 ANGLE = 58655.2147 DIHED = 77300.6506 1-4 NB = 25641.1635 1-4 EEL = 341171.8644 VDWAALS = 216707.1758 EELEC = -2801763.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 78470.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526774.9233 EKtot = 532271.9937 EPtot = -2059046.9170 BOND = 21963.6065 ANGLE = 58660.5445 DIHED = 77470.7145 1-4 NB = 25727.3315 1-4 EEL = 341265.5329 VDWAALS = 216015.5615 EELEC = -2800150.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 78471.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526777.8580 EKtot = 532653.4295 EPtot = -2059431.2875 BOND = 22059.8988 ANGLE = 58554.4248 DIHED = 77476.6375 1-4 NB = 25690.7241 1-4 EEL = 341523.2938 VDWAALS = 215414.6559 EELEC = -2800150.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 78472.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526774.3986 EKtot = 532911.4275 EPtot = -2059685.8261 BOND = 22095.7801 ANGLE = 58754.8790 DIHED = 77444.4368 1-4 NB = 25749.6435 1-4 EEL = 341169.6690 VDWAALS = 217982.9929 EELEC = -2802883.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 78473.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526777.7415 EKtot = 532182.2321 EPtot = -2058959.9736 BOND = 22171.2021 ANGLE = 58573.4465 DIHED = 77501.2654 1-4 NB = 25646.1821 1-4 EEL = 341137.8558 VDWAALS = 218310.9144 EELEC = -2802300.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 78474.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526776.8084 EKtot = 533356.7902 EPtot = -2060133.5987 BOND = 22333.7948 ANGLE = 58676.4563 DIHED = 77369.7129 1-4 NB = 25740.0923 1-4 EEL = 341179.4590 VDWAALS = 218799.1511 EELEC = -2804232.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 78475.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526776.4527 EKtot = 532728.1151 EPtot = -2059504.5679 BOND = 22188.1121 ANGLE = 58591.4574 DIHED = 77379.6044 1-4 NB = 25804.1585 1-4 EEL = 341456.3838 VDWAALS = 216699.6634 EELEC = -2801623.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 78476.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526772.3227 EKtot = 532447.8546 EPtot = -2059220.1774 BOND = 22158.7582 ANGLE = 58977.4351 DIHED = 77404.3301 1-4 NB = 25740.8541 1-4 EEL = 341349.1448 VDWAALS = 217466.1555 EELEC = -2802316.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 78477.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526775.0454 EKtot = 532120.8438 EPtot = -2058895.8892 BOND = 22122.0016 ANGLE = 58824.7393 DIHED = 77454.0247 1-4 NB = 25617.7513 1-4 EEL = 341180.2355 VDWAALS = 217153.6974 EELEC = -2801248.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 78478.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526781.2452 EKtot = 532111.4301 EPtot = -2058892.6753 BOND = 22066.5257 ANGLE = 58548.7601 DIHED = 77597.6109 1-4 NB = 25718.9692 1-4 EEL = 341254.4066 VDWAALS = 215967.1375 EELEC = -2800046.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 78479.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526777.6867 EKtot = 532863.6294 EPtot = -2059641.3161 BOND = 22177.1983 ANGLE = 58445.9571 DIHED = 77415.9712 1-4 NB = 25604.6652 1-4 EEL = 341181.6617 VDWAALS = 217139.8520 EELEC = -2801606.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 78480.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526778.5121 EKtot = 532682.2237 EPtot = -2059460.7359 BOND = 22239.8276 ANGLE = 58436.3409 DIHED = 77636.2824 1-4 NB = 25550.7071 1-4 EEL = 341205.2222 VDWAALS = 215628.9615 EELEC = -2800158.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 78481.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526778.7474 EKtot = 532710.3596 EPtot = -2059489.1070 BOND = 22096.7726 ANGLE = 58446.0407 DIHED = 77515.7077 1-4 NB = 25657.8948 1-4 EEL = 341302.6780 VDWAALS = 218327.3047 EELEC = -2802835.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 78482.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526778.5192 EKtot = 533733.7280 EPtot = -2060512.2472 BOND = 21957.4779 ANGLE = 58526.3412 DIHED = 77537.0464 1-4 NB = 25615.6549 1-4 EEL = 341363.1582 VDWAALS = 217629.2731 EELEC = -2803141.1989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 78483.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526776.4708 EKtot = 533757.5435 EPtot = -2060534.0143 BOND = 21938.3314 ANGLE = 58307.1977 DIHED = 77429.9609 1-4 NB = 25696.3404 1-4 EEL = 341114.1328 VDWAALS = 217734.9610 EELEC = -2802754.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 78484.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526772.1755 EKtot = 532711.6217 EPtot = -2059483.7972 BOND = 22210.1300 ANGLE = 58372.8054 DIHED = 77557.4326 1-4 NB = 25538.9843 1-4 EEL = 341093.4782 VDWAALS = 216861.6646 EELEC = -2801118.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 78485.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526778.3576 EKtot = 533444.4190 EPtot = -2060222.7766 BOND = 22030.6264 ANGLE = 58466.3016 DIHED = 77364.0699 1-4 NB = 25589.5485 1-4 EEL = 341339.8168 VDWAALS = 217115.3733 EELEC = -2802128.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 78486.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526771.8401 EKtot = 532643.2209 EPtot = -2059415.0610 BOND = 22215.3862 ANGLE = 58462.8969 DIHED = 77465.9420 1-4 NB = 25633.5315 1-4 EEL = 340946.5896 VDWAALS = 218222.8957 EELEC = -2802362.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 78487.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526770.8938 EKtot = 533096.3437 EPtot = -2059867.2375 BOND = 22137.7431 ANGLE = 58879.0584 DIHED = 77408.7469 1-4 NB = 25886.3588 1-4 EEL = 341515.1994 VDWAALS = 216404.0692 EELEC = -2802098.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 78488.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526780.1812 EKtot = 533313.8838 EPtot = -2060094.0651 BOND = 21809.2258 ANGLE = 58580.2840 DIHED = 77551.9778 1-4 NB = 25531.5347 1-4 EEL = 341250.6070 VDWAALS = 216498.7752 EELEC = -2801316.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 78489.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526779.8077 EKtot = 533158.9682 EPtot = -2059938.7759 BOND = 22008.3790 ANGLE = 58537.1450 DIHED = 77424.7171 1-4 NB = 25588.6821 1-4 EEL = 341020.1624 VDWAALS = 216392.3392 EELEC = -2800910.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 78490.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526776.1341 EKtot = 533282.2868 EPtot = -2060058.4208 BOND = 21940.2316 ANGLE = 58478.0530 DIHED = 77555.8083 1-4 NB = 25706.0505 1-4 EEL = 341290.6180 VDWAALS = 217047.9092 EELEC = -2802077.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 78491.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526774.0530 EKtot = 533168.3433 EPtot = -2059942.3963 BOND = 21821.1650 ANGLE = 58390.0800 DIHED = 77211.2341 1-4 NB = 25814.2929 1-4 EEL = 341263.1231 VDWAALS = 217394.7023 EELEC = -2801836.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 78492.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526768.8072 EKtot = 531974.9868 EPtot = -2058743.7940 BOND = 22028.9121 ANGLE = 58598.8956 DIHED = 77228.3919 1-4 NB = 25675.5616 1-4 EEL = 341227.8768 VDWAALS = 216521.2832 EELEC = -2800024.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 78493.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526766.4670 EKtot = 532191.9576 EPtot = -2058958.4246 BOND = 22046.5891 ANGLE = 58558.1694 DIHED = 77428.7449 1-4 NB = 25547.6310 1-4 EEL = 341060.5864 VDWAALS = 217714.6151 EELEC = -2801314.7605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 78494.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526773.0465 EKtot = 532689.4038 EPtot = -2059462.4504 BOND = 21941.0562 ANGLE = 58270.0643 DIHED = 77333.3395 1-4 NB = 25601.9817 1-4 EEL = 341200.9075 VDWAALS = 216178.8885 EELEC = -2799988.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 78495.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526780.7628 EKtot = 533853.5948 EPtot = -2060634.3576 BOND = 21913.1018 ANGLE = 58245.1384 DIHED = 77506.5532 1-4 NB = 25602.2056 1-4 EEL = 341246.9432 VDWAALS = 216297.6813 EELEC = -2801445.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 78496.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526771.6678 EKtot = 532839.9722 EPtot = -2059611.6400 BOND = 22187.4163 ANGLE = 58157.8666 DIHED = 77461.7954 1-4 NB = 25544.5393 1-4 EEL = 341139.3747 VDWAALS = 217056.4825 EELEC = -2801159.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 78497.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526773.9471 EKtot = 532770.5591 EPtot = -2059544.5062 BOND = 21921.5836 ANGLE = 58008.2356 DIHED = 77511.3170 1-4 NB = 25685.9790 1-4 EEL = 341000.6569 VDWAALS = 218154.3432 EELEC = -2801826.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 78498.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526779.8314 EKtot = 533763.4011 EPtot = -2060543.2324 BOND = 21851.1259 ANGLE = 58176.5143 DIHED = 77286.0967 1-4 NB = 25631.6321 1-4 EEL = 341195.6111 VDWAALS = 216552.2360 EELEC = -2801236.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 78499.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526776.4522 EKtot = 532762.4314 EPtot = -2059538.8836 BOND = 22068.3979 ANGLE = 58288.3387 DIHED = 77155.2563 1-4 NB = 25569.9668 1-4 EEL = 341502.9215 VDWAALS = 217801.2807 EELEC = -2801925.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 78500.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526778.1750 EKtot = 532998.2474 EPtot = -2059776.4224 BOND = 22085.8049 ANGLE = 58269.4764 DIHED = 77416.1551 1-4 NB = 25750.6847 1-4 EEL = 341323.6160 VDWAALS = 217670.0351 EELEC = -2802292.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 78501.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526772.0789 EKtot = 532887.4503 EPtot = -2059659.5293 BOND = 22086.0501 ANGLE = 58153.7941 DIHED = 77288.7707 1-4 NB = 25699.1368 1-4 EEL = 341279.5037 VDWAALS = 217210.9061 EELEC = -2801377.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 78502.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526774.1778 EKtot = 532458.7145 EPtot = -2059232.8923 BOND = 22100.3559 ANGLE = 58457.1081 DIHED = 77189.9862 1-4 NB = 25634.6999 1-4 EEL = 341365.3967 VDWAALS = 216021.7293 EELEC = -2800002.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 78503.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526771.5527 EKtot = 532934.5450 EPtot = -2059706.0977 BOND = 22023.1808 ANGLE = 58260.2891 DIHED = 77470.5610 1-4 NB = 25784.6108 1-4 EEL = 341614.2268 VDWAALS = 216234.7001 EELEC = -2801093.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 78504.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526773.1331 EKtot = 532384.4718 EPtot = -2059157.6049 BOND = 21931.0862 ANGLE = 58009.2545 DIHED = 77542.0072 1-4 NB = 25605.8121 1-4 EEL = 341270.3813 VDWAALS = 216708.0826 EELEC = -2800224.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 78505.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526773.4971 EKtot = 532549.8948 EPtot = -2059323.3918 BOND = 22166.2472 ANGLE = 58381.2162 DIHED = 77346.4050 1-4 NB = 25615.5519 1-4 EEL = 341060.2552 VDWAALS = 215871.4778 EELEC = -2799764.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 78506.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526772.3697 EKtot = 533348.9458 EPtot = -2060121.3155 BOND = 22045.0715 ANGLE = 58605.6123 DIHED = 77414.0959 1-4 NB = 25631.0741 1-4 EEL = 341144.7992 VDWAALS = 218243.9018 EELEC = -2803205.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 78507.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526776.0212 EKtot = 533934.8443 EPtot = -2060710.8656 BOND = 22245.3677 ANGLE = 58251.0033 DIHED = 77467.6581 1-4 NB = 25671.9289 1-4 EEL = 341114.0292 VDWAALS = 219590.8806 EELEC = -2805051.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 78508.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526771.9996 EKtot = 533133.5582 EPtot = -2059905.5578 BOND = 22150.9860 ANGLE = 58113.4946 DIHED = 77516.9790 1-4 NB = 25578.2265 1-4 EEL = 340900.9527 VDWAALS = 217080.6157 EELEC = -2801246.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 78509.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526773.0625 EKtot = 532919.0608 EPtot = -2059692.1233 BOND = 21956.7677 ANGLE = 58275.4199 DIHED = 77440.9063 1-4 NB = 25648.1375 1-4 EEL = 341242.8624 VDWAALS = 217065.3497 EELEC = -2801321.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 78510.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526776.5974 EKtot = 533665.0589 EPtot = -2060441.6562 BOND = 22105.2352 ANGLE = 58261.3095 DIHED = 77361.6963 1-4 NB = 25701.4505 1-4 EEL = 341309.3442 VDWAALS = 216528.2667 EELEC = -2801708.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 78511.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526776.4129 EKtot = 533299.1762 EPtot = -2060075.5891 BOND = 21972.2681 ANGLE = 58558.0610 DIHED = 77287.4389 1-4 NB = 25608.6075 1-4 EEL = 341231.8428 VDWAALS = 216707.4180 EELEC = -2801441.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 78512.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526771.8805 EKtot = 532775.8469 EPtot = -2059547.7274 BOND = 22296.1759 ANGLE = 58555.9594 DIHED = 77369.7090 1-4 NB = 25538.7729 1-4 EEL = 341121.7853 VDWAALS = 219105.6044 EELEC = -2803535.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 78513.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526770.5120 EKtot = 532617.6617 EPtot = -2059388.1737 BOND = 21988.7234 ANGLE = 58518.8544 DIHED = 77524.2757 1-4 NB = 25658.2521 1-4 EEL = 341268.7344 VDWAALS = 217230.0131 EELEC = -2801577.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 78514.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526783.9954 EKtot = 534159.9851 EPtot = -2060943.9805 BOND = 21974.7517 ANGLE = 58374.9170 DIHED = 77399.7627 1-4 NB = 25693.8412 1-4 EEL = 341309.6735 VDWAALS = 217086.1773 EELEC = -2802783.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 78515.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526777.4259 EKtot = 533216.2097 EPtot = -2059993.6355 BOND = 21985.1359 ANGLE = 58622.7533 DIHED = 77555.6019 1-4 NB = 25773.5196 1-4 EEL = 341376.6869 VDWAALS = 216535.4802 EELEC = -2801842.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 78516.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526774.0794 EKtot = 533426.9817 EPtot = -2060201.0611 BOND = 22127.8700 ANGLE = 58309.1825 DIHED = 77275.5202 1-4 NB = 25651.6750 1-4 EEL = 341302.5751 VDWAALS = 217441.2291 EELEC = -2802309.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 78517.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526769.5229 EKtot = 533664.1097 EPtot = -2060433.6326 BOND = 22062.7172 ANGLE = 58259.4748 DIHED = 77232.5991 1-4 NB = 25552.9155 1-4 EEL = 341129.0781 VDWAALS = 216437.0129 EELEC = -2801107.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 78518.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526771.5310 EKtot = 532654.2015 EPtot = -2059425.7324 BOND = 21947.3312 ANGLE = 58447.3989 DIHED = 77496.4945 1-4 NB = 25666.0807 1-4 EEL = 341227.1510 VDWAALS = 216914.9717 EELEC = -2801125.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 78519.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526766.3756 EKtot = 532344.3949 EPtot = -2059110.7705 BOND = 21996.7281 ANGLE = 58510.1128 DIHED = 77431.9332 1-4 NB = 25659.7872 1-4 EEL = 341399.9679 VDWAALS = 215557.7307 EELEC = -2799667.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 78520.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526770.8194 EKtot = 533111.7149 EPtot = -2059882.5343 BOND = 22145.8400 ANGLE = 58329.8573 DIHED = 77538.5145 1-4 NB = 25638.0372 1-4 EEL = 341078.3118 VDWAALS = 216779.1517 EELEC = -2801392.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 78521.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526775.5347 EKtot = 532810.7189 EPtot = -2059586.2536 BOND = 22028.7270 ANGLE = 58367.6423 DIHED = 77450.8277 1-4 NB = 25743.3597 1-4 EEL = 341128.8009 VDWAALS = 216922.4347 EELEC = -2801228.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 78522.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526775.4081 EKtot = 533408.3726 EPtot = -2060183.7808 BOND = 21935.9073 ANGLE = 58406.1950 DIHED = 77408.8091 1-4 NB = 25596.2161 1-4 EEL = 341282.5847 VDWAALS = 217646.9376 EELEC = -2802460.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 78523.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526773.6260 EKtot = 532638.9489 EPtot = -2059412.5748 BOND = 21930.4871 ANGLE = 58607.5043 DIHED = 77491.5922 1-4 NB = 25634.2902 1-4 EEL = 341104.1215 VDWAALS = 216356.3307 EELEC = -2800536.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 78524.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526778.5084 EKtot = 533595.1546 EPtot = -2060373.6630 BOND = 21878.1245 ANGLE = 58430.7856 DIHED = 77359.6062 1-4 NB = 25713.9833 1-4 EEL = 341353.7041 VDWAALS = 216704.4912 EELEC = -2801814.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 78525.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526783.1937 EKtot = 533974.2459 EPtot = -2060757.4396 BOND = 21965.3790 ANGLE = 58008.0934 DIHED = 77512.7441 1-4 NB = 25740.4396 1-4 EEL = 341197.0982 VDWAALS = 218043.8818 EELEC = -2803225.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 78526.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526774.9966 EKtot = 532665.4959 EPtot = -2059440.4925 BOND = 22096.9099 ANGLE = 58313.6261 DIHED = 77449.6158 1-4 NB = 25733.9463 1-4 EEL = 341131.9219 VDWAALS = 217666.9692 EELEC = -2801833.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 78527.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526770.0339 EKtot = 532876.7397 EPtot = -2059646.7736 BOND = 21935.2981 ANGLE = 58360.6745 DIHED = 77458.5659 1-4 NB = 25637.8310 1-4 EEL = 341156.9274 VDWAALS = 216545.4421 EELEC = -2800741.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 78528.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526773.5662 EKtot = 533467.0189 EPtot = -2060240.5850 BOND = 21898.5554 ANGLE = 58190.9468 DIHED = 77589.0041 1-4 NB = 25626.4134 1-4 EEL = 341076.3262 VDWAALS = 217088.5812 EELEC = -2801710.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 78529.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526772.4502 EKtot = 533696.3331 EPtot = -2060468.7833 BOND = 21999.4072 ANGLE = 58456.1760 DIHED = 77503.7659 1-4 NB = 25718.0824 1-4 EEL = 341122.9675 VDWAALS = 217922.4481 EELEC = -2803191.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 78530.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526767.8156 EKtot = 532392.4779 EPtot = -2059160.2935 BOND = 22124.8722 ANGLE = 58445.1104 DIHED = 77545.6628 1-4 NB = 25647.2328 1-4 EEL = 341056.7605 VDWAALS = 217021.3469 EELEC = -2801001.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 78531.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526772.8917 EKtot = 532340.9794 EPtot = -2059113.8711 BOND = 22188.2861 ANGLE = 58402.9643 DIHED = 77454.7384 1-4 NB = 25730.9970 1-4 EEL = 341177.8363 VDWAALS = 217803.1077 EELEC = -2801871.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 78532.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526777.7410 EKtot = 532729.0550 EPtot = -2059506.7959 BOND = 22186.3451 ANGLE = 58160.1921 DIHED = 77376.4232 1-4 NB = 25703.7808 1-4 EEL = 340865.2756 VDWAALS = 216847.3078 EELEC = -2800646.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 78533.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526780.1284 EKtot = 532758.0165 EPtot = -2059538.1450 BOND = 22007.3558 ANGLE = 58399.4263 DIHED = 77364.2090 1-4 NB = 25683.5888 1-4 EEL = 341185.1661 VDWAALS = 215834.7784 EELEC = -2800012.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 78534.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526773.2513 EKtot = 532339.6543 EPtot = -2059112.9056 BOND = 21904.8136 ANGLE = 58379.3168 DIHED = 77391.6943 1-4 NB = 25722.5410 1-4 EEL = 341091.7116 VDWAALS = 217631.4144 EELEC = -2801234.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 78535.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526778.9182 EKtot = 533034.3567 EPtot = -2059813.2749 BOND = 21892.8376 ANGLE = 58522.7689 DIHED = 77447.9585 1-4 NB = 25657.1664 1-4 EEL = 341209.2026 VDWAALS = 217164.1344 EELEC = -2801707.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 78536.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526775.3773 EKtot = 532188.3232 EPtot = -2058963.7005 BOND = 21873.2265 ANGLE = 58614.5840 DIHED = 77375.2724 1-4 NB = 25735.3511 1-4 EEL = 341369.1818 VDWAALS = 216667.7532 EELEC = -2800599.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 78537.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526774.3262 EKtot = 532861.0119 EPtot = -2059635.3381 BOND = 21853.2144 ANGLE = 58288.3852 DIHED = 77460.8707 1-4 NB = 25598.4686 1-4 EEL = 341201.5138 VDWAALS = 216421.4359 EELEC = -2800459.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 78538.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526777.3869 EKtot = 533187.9057 EPtot = -2059965.2925 BOND = 22112.9967 ANGLE = 58486.5518 DIHED = 77284.1574 1-4 NB = 25578.8291 1-4 EEL = 340970.4190 VDWAALS = 218233.6552 EELEC = -2802631.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 78539.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526774.3992 EKtot = 532562.4671 EPtot = -2059336.8664 BOND = 22002.4534 ANGLE = 58599.9321 DIHED = 77429.5523 1-4 NB = 25659.3285 1-4 EEL = 340921.7137 VDWAALS = 217036.1981 EELEC = -2800986.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 78540.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526768.7667 EKtot = 533020.7043 EPtot = -2059789.4709 BOND = 22187.4872 ANGLE = 58483.8428 DIHED = 77440.7168 1-4 NB = 25648.8326 1-4 EEL = 341158.0281 VDWAALS = 216367.4723 EELEC = -2801075.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 78541.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526772.3585 EKtot = 533155.2042 EPtot = -2059927.5627 BOND = 22195.0458 ANGLE = 58235.6039 DIHED = 77406.0337 1-4 NB = 25693.9919 1-4 EEL = 341275.7058 VDWAALS = 217344.6450 EELEC = -2802078.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 78542.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526779.7922 EKtot = 532828.4654 EPtot = -2059608.2576 BOND = 21998.9120 ANGLE = 58369.0127 DIHED = 77483.5675 1-4 NB = 25747.4193 1-4 EEL = 341213.1909 VDWAALS = 217168.5813 EELEC = -2801588.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 78543.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526777.2208 EKtot = 533202.6118 EPtot = -2059979.8326 BOND = 22031.9807 ANGLE = 58361.3267 DIHED = 77409.7858 1-4 NB = 25635.7480 1-4 EEL = 341034.3033 VDWAALS = 216306.0458 EELEC = -2800759.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 78544.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526776.3601 EKtot = 533301.8578 EPtot = -2060078.2179 BOND = 21864.1452 ANGLE = 58142.8670 DIHED = 77437.5507 1-4 NB = 25636.9658 1-4 EEL = 341089.8106 VDWAALS = 217367.0757 EELEC = -2801616.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 78545.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526772.0378 EKtot = 533846.8563 EPtot = -2060618.8941 BOND = 22035.6086 ANGLE = 58644.4572 DIHED = 77479.3333 1-4 NB = 25700.4718 1-4 EEL = 341024.6871 VDWAALS = 215804.6012 EELEC = -2801308.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 78546.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526777.8391 EKtot = 532991.5418 EPtot = -2059769.3809 BOND = 21957.1865 ANGLE = 58626.4982 DIHED = 77489.2498 1-4 NB = 25706.9958 1-4 EEL = 341167.2975 VDWAALS = 216217.0461 EELEC = -2800933.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 78547.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526777.4096 EKtot = 533744.0033 EPtot = -2060521.4129 BOND = 22013.3795 ANGLE = 58655.1850 DIHED = 77332.0802 1-4 NB = 25651.9590 1-4 EEL = 340856.8123 VDWAALS = 217862.2259 EELEC = -2802893.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 78548.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526773.1770 EKtot = 532059.6810 EPtot = -2058832.8579 BOND = 22127.7134 ANGLE = 58437.0753 DIHED = 77415.7844 1-4 NB = 25702.4926 1-4 EEL = 341038.3034 VDWAALS = 215975.9873 EELEC = -2799530.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 78549.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526773.7646 EKtot = 532162.5182 EPtot = -2058936.2828 BOND = 22099.6435 ANGLE = 58207.3427 DIHED = 77367.4895 1-4 NB = 25650.7660 1-4 EEL = 341514.7388 VDWAALS = 216067.3159 EELEC = -2799843.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 78550.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526778.1943 EKtot = 533146.0023 EPtot = -2059924.1966 BOND = 21857.6225 ANGLE = 58326.0308 DIHED = 77401.1000 1-4 NB = 25683.2079 1-4 EEL = 341277.7490 VDWAALS = 219034.5994 EELEC = -2803504.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 78551.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526774.9953 EKtot = 532764.1545 EPtot = -2059539.1498 BOND = 22184.9587 ANGLE = 58502.2243 DIHED = 77483.9566 1-4 NB = 25588.2751 1-4 EEL = 341026.0438 VDWAALS = 216559.0352 EELEC = -2800883.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 78552.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526766.0244 EKtot = 532430.1611 EPtot = -2059196.1855 BOND = 22141.8363 ANGLE = 58711.6287 DIHED = 77481.7204 1-4 NB = 25506.2358 1-4 EEL = 341113.3594 VDWAALS = 217051.3293 EELEC = -2801202.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 78553.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526769.9723 EKtot = 533799.9991 EPtot = -2060569.9713 BOND = 22248.7832 ANGLE = 58168.3940 DIHED = 77271.9448 1-4 NB = 25645.9633 1-4 EEL = 341315.1597 VDWAALS = 217374.1728 EELEC = -2802594.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 78554.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526776.0620 EKtot = 533070.8407 EPtot = -2059846.9027 BOND = 22047.9671 ANGLE = 58308.5832 DIHED = 77430.0482 1-4 NB = 25547.2718 1-4 EEL = 341097.5967 VDWAALS = 216813.9390 EELEC = -2801092.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 78555.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526770.5986 EKtot = 533050.6195 EPtot = -2059821.2181 BOND = 21894.5379 ANGLE = 58634.0356 DIHED = 77458.5055 1-4 NB = 25508.2073 1-4 EEL = 341262.4917 VDWAALS = 218077.6723 EELEC = -2802656.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 78556.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526768.7424 EKtot = 532718.7002 EPtot = -2059487.4426 BOND = 22364.9086 ANGLE = 58593.1305 DIHED = 77661.0869 1-4 NB = 25585.0375 1-4 EEL = 341208.3214 VDWAALS = 217601.4037 EELEC = -2802501.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 78557.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526782.8725 EKtot = 533729.1748 EPtot = -2060512.0474 BOND = 21991.6080 ANGLE = 58259.8270 DIHED = 77379.0336 1-4 NB = 25668.1246 1-4 EEL = 341574.1832 VDWAALS = 217914.4107 EELEC = -2803299.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 78558.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526776.8356 EKtot = 532548.2084 EPtot = -2059325.0441 BOND = 22089.8334 ANGLE = 58340.1604 DIHED = 77307.8196 1-4 NB = 25726.0377 1-4 EEL = 341370.0609 VDWAALS = 217269.7071 EELEC = -2801428.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 78559.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526774.5771 EKtot = 533197.6692 EPtot = -2059972.2463 BOND = 22121.8827 ANGLE = 58549.6739 DIHED = 77488.7955 1-4 NB = 25582.5966 1-4 EEL = 341116.0890 VDWAALS = 217124.7842 EELEC = -2801956.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 78560.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526779.3019 EKtot = 533644.6031 EPtot = -2060423.9050 BOND = 22031.0912 ANGLE = 58726.9548 DIHED = 77383.8690 1-4 NB = 25733.8844 1-4 EEL = 341277.6290 VDWAALS = 216907.1873 EELEC = -2802484.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 78561.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526774.4999 EKtot = 532306.0790 EPtot = -2059080.5790 BOND = 22170.9310 ANGLE = 58746.6486 DIHED = 77327.2887 1-4 NB = 25678.8789 1-4 EEL = 341226.1891 VDWAALS = 217802.8811 EELEC = -2802033.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 78562.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526778.9684 EKtot = 533148.5378 EPtot = -2059927.5062 BOND = 22020.0944 ANGLE = 58597.4060 DIHED = 77355.9286 1-4 NB = 25713.8575 1-4 EEL = 341133.7781 VDWAALS = 216479.5980 EELEC = -2801228.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 78563.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526783.4811 EKtot = 533108.8120 EPtot = -2059892.2931 BOND = 22225.1743 ANGLE = 58603.9008 DIHED = 77491.1434 1-4 NB = 25581.4624 1-4 EEL = 340933.7949 VDWAALS = 216533.1366 EELEC = -2801260.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 78564.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526777.8691 EKtot = 533593.1694 EPtot = -2060371.0385 BOND = 22151.7471 ANGLE = 58263.6769 DIHED = 77425.5004 1-4 NB = 25610.4454 1-4 EEL = 340911.8189 VDWAALS = 216970.8088 EELEC = -2801705.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 78565.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526774.5398 EKtot = 532660.8059 EPtot = -2059435.3457 BOND = 22228.3396 ANGLE = 58574.7267 DIHED = 77445.6361 1-4 NB = 25544.3874 1-4 EEL = 340898.8435 VDWAALS = 219162.0020 EELEC = -2803289.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 78566.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526770.9158 EKtot = 533711.0824 EPtot = -2060481.9981 BOND = 22047.9209 ANGLE = 58282.5927 DIHED = 77168.7310 1-4 NB = 25713.8007 1-4 EEL = 341168.4152 VDWAALS = 216102.2618 EELEC = -2800965.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 78567.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526778.0136 EKtot = 532558.7176 EPtot = -2059336.7312 BOND = 22242.9024 ANGLE = 58503.4743 DIHED = 77344.1879 1-4 NB = 25710.4231 1-4 EEL = 341125.7005 VDWAALS = 216945.8282 EELEC = -2801209.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 78568.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526778.7978 EKtot = 533592.3899 EPtot = -2060371.1876 BOND = 21997.7603 ANGLE = 58466.2695 DIHED = 77494.1363 1-4 NB = 25691.0056 1-4 EEL = 341273.0876 VDWAALS = 217913.1322 EELEC = -2803206.5791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 78569.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526768.8601 EKtot = 532264.7106 EPtot = -2059033.5707 BOND = 22189.6378 ANGLE = 58651.0755 DIHED = 77233.0692 1-4 NB = 25587.9371 1-4 EEL = 341166.4932 VDWAALS = 215084.4938 EELEC = -2798946.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 78570.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526777.2709 EKtot = 533039.0521 EPtot = -2059816.3230 BOND = 22134.8404 ANGLE = 58254.0234 DIHED = 77318.6680 1-4 NB = 25629.8853 1-4 EEL = 341093.5475 VDWAALS = 217431.3801 EELEC = -2801678.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 78571.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526770.8907 EKtot = 532814.7993 EPtot = -2059585.6900 BOND = 22006.7988 ANGLE = 58421.5005 DIHED = 77551.3301 1-4 NB = 25699.4173 1-4 EEL = 341285.2209 VDWAALS = 217638.6363 EELEC = -2802188.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 78572.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526774.8587 EKtot = 533175.1287 EPtot = -2059949.9875 BOND = 22076.0050 ANGLE = 58286.1163 DIHED = 77425.7748 1-4 NB = 25642.3703 1-4 EEL = 341194.9624 VDWAALS = 216267.3241 EELEC = -2800842.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 78573.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526778.5086 EKtot = 533639.5467 EPtot = -2060418.0553 BOND = 22131.6076 ANGLE = 58339.0869 DIHED = 77512.5061 1-4 NB = 25667.2267 1-4 EEL = 341385.8273 VDWAALS = 216360.9602 EELEC = -2801815.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 78574.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526774.3809 EKtot = 532813.2551 EPtot = -2059587.6360 BOND = 21987.9130 ANGLE = 58435.5446 DIHED = 77607.6003 1-4 NB = 25545.4295 1-4 EEL = 340979.2861 VDWAALS = 216699.2097 EELEC = -2800842.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 78575.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526768.9078 EKtot = 532455.5679 EPtot = -2059224.4757 BOND = 22070.4688 ANGLE = 58248.9027 DIHED = 77372.6969 1-4 NB = 25574.3843 1-4 EEL = 341238.1367 VDWAALS = 217926.6641 EELEC = -2801655.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 78576.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526772.8300 EKtot = 532937.5044 EPtot = -2059710.3344 BOND = 21842.8415 ANGLE = 58681.9603 DIHED = 77497.9778 1-4 NB = 25641.3911 1-4 EEL = 341281.6338 VDWAALS = 217479.6956 EELEC = -2802135.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 78577.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526767.9280 EKtot = 532645.8761 EPtot = -2059413.8042 BOND = 22101.0974 ANGLE = 58577.2559 DIHED = 77249.7532 1-4 NB = 25659.7579 1-4 EEL = 341135.6668 VDWAALS = 217124.4793 EELEC = -2801261.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 78578.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526769.0089 EKtot = 532726.6624 EPtot = -2059495.6713 BOND = 22084.9144 ANGLE = 58523.6056 DIHED = 77485.8503 1-4 NB = 25638.4700 1-4 EEL = 341087.6441 VDWAALS = 215532.5318 EELEC = -2799848.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 78579.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526771.1051 EKtot = 533329.7902 EPtot = -2060100.8953 BOND = 22018.6336 ANGLE = 58415.7332 DIHED = 77425.9621 1-4 NB = 25684.3614 1-4 EEL = 341553.3703 VDWAALS = 216023.7744 EELEC = -2801222.7302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 78580.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526768.4764 EKtot = 532425.0483 EPtot = -2059193.5247 BOND = 22139.6994 ANGLE = 58643.5619 DIHED = 77478.8229 1-4 NB = 25686.4678 1-4 EEL = 340843.3685 VDWAALS = 216266.4172 EELEC = -2800251.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 78581.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526772.4005 EKtot = 532748.7417 EPtot = -2059521.1422 BOND = 22164.6563 ANGLE = 58520.1385 DIHED = 77413.1522 1-4 NB = 25695.3016 1-4 EEL = 341273.5730 VDWAALS = 218146.6141 EELEC = -2802734.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 78582.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526774.8800 EKtot = 533271.0486 EPtot = -2060045.9286 BOND = 22143.8593 ANGLE = 58554.1173 DIHED = 77483.4957 1-4 NB = 25659.6074 1-4 EEL = 340837.6753 VDWAALS = 216664.9392 EELEC = -2801389.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 78583.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526775.7543 EKtot = 533420.8094 EPtot = -2060196.5638 BOND = 21966.6010 ANGLE = 58261.0234 DIHED = 77408.5726 1-4 NB = 25623.3871 1-4 EEL = 341039.4901 VDWAALS = 216641.9856 EELEC = -2801137.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 78584.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526775.2868 EKtot = 532783.5512 EPtot = -2059558.8380 BOND = 22122.3916 ANGLE = 58469.0940 DIHED = 77497.7825 1-4 NB = 25690.5461 1-4 EEL = 340998.3837 VDWAALS = 218403.3994 EELEC = -2802740.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 78585.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526770.6072 EKtot = 532934.1997 EPtot = -2059704.8069 BOND = 22130.5891 ANGLE = 58542.9306 DIHED = 77376.2964 1-4 NB = 25527.7310 1-4 EEL = 340941.5244 VDWAALS = 217143.8580 EELEC = -2801367.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 78586.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526772.2496 EKtot = 532968.3242 EPtot = -2059740.5738 BOND = 21990.5573 ANGLE = 58338.8289 DIHED = 77209.0549 1-4 NB = 25694.9307 1-4 EEL = 341569.3304 VDWAALS = 217475.7199 EELEC = -2802018.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 78587.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526771.3837 EKtot = 533037.8521 EPtot = -2059809.2358 BOND = 21978.0000 ANGLE = 58412.3130 DIHED = 77418.3879 1-4 NB = 25756.5409 1-4 EEL = 341197.7718 VDWAALS = 218221.8808 EELEC = -2802794.1301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 78588.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526768.7913 EKtot = 533083.7199 EPtot = -2059852.5112 BOND = 21897.9575 ANGLE = 58584.3946 DIHED = 77412.5058 1-4 NB = 25652.7177 1-4 EEL = 340926.4458 VDWAALS = 217417.8651 EELEC = -2801744.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 78589.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526767.7029 EKtot = 532393.7097 EPtot = -2059161.4126 BOND = 21875.8488 ANGLE = 58732.5608 DIHED = 77444.2391 1-4 NB = 25615.7028 1-4 EEL = 341022.4502 VDWAALS = 215810.8457 EELEC = -2799663.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 78590.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526771.7838 EKtot = 533633.5180 EPtot = -2060405.3018 BOND = 22198.1827 ANGLE = 58268.6986 DIHED = 77285.9911 1-4 NB = 25617.1521 1-4 EEL = 340756.1302 VDWAALS = 217147.6478 EELEC = -2801679.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 78591.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526778.4045 EKtot = 532875.6651 EPtot = -2059654.0696 BOND = 22204.3657 ANGLE = 58047.2956 DIHED = 77407.7951 1-4 NB = 25671.2973 1-4 EEL = 341184.2972 VDWAALS = 218492.2493 EELEC = -2802661.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 78592.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526777.8132 EKtot = 533476.2033 EPtot = -2060254.0165 BOND = 21938.3480 ANGLE = 58295.3160 DIHED = 77316.2523 1-4 NB = 25647.5086 1-4 EEL = 341351.7570 VDWAALS = 216589.2221 EELEC = -2801392.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 78593.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526772.3561 EKtot = 533263.0804 EPtot = -2060035.4365 BOND = 22135.1569 ANGLE = 58550.8140 DIHED = 77259.6742 1-4 NB = 25679.6199 1-4 EEL = 341359.6601 VDWAALS = 217373.5978 EELEC = -2802393.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 78594.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526770.6784 EKtot = 532150.1997 EPtot = -2058920.8781 BOND = 22024.1318 ANGLE = 58566.9261 DIHED = 77525.0866 1-4 NB = 25555.9004 1-4 EEL = 341362.3530 VDWAALS = 217418.3724 EELEC = -2801373.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 78595.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526771.6285 EKtot = 533406.1460 EPtot = -2060177.7745 BOND = 22081.0351 ANGLE = 58486.3606 DIHED = 77255.0776 1-4 NB = 25554.8616 1-4 EEL = 341066.8019 VDWAALS = 218255.9935 EELEC = -2802877.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 78596.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526774.0867 EKtot = 533182.0082 EPtot = -2059956.0948 BOND = 22056.6791 ANGLE = 58747.9845 DIHED = 77292.4094 1-4 NB = 25653.1719 1-4 EEL = 341001.4550 VDWAALS = 216560.5554 EELEC = -2801268.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 78597.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526774.9295 EKtot = 532838.9658 EPtot = -2059613.8953 BOND = 22110.5965 ANGLE = 58569.0346 DIHED = 77325.2794 1-4 NB = 25602.0412 1-4 EEL = 341283.0823 VDWAALS = 216666.3350 EELEC = -2801170.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 78598.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526784.1273 EKtot = 533493.2388 EPtot = -2060277.3661 BOND = 21810.8163 ANGLE = 58067.9976 DIHED = 77322.4291 1-4 NB = 25682.7527 1-4 EEL = 341443.0571 VDWAALS = 218255.9993 EELEC = -2802860.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 78599.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526773.1020 EKtot = 533359.4224 EPtot = -2060132.5245 BOND = 22106.6385 ANGLE = 58582.6538 DIHED = 77407.6850 1-4 NB = 25574.8242 1-4 EEL = 341167.8061 VDWAALS = 216573.3149 EELEC = -2801545.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 78600.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526775.3811 EKtot = 533769.7924 EPtot = -2060545.1735 BOND = 22138.9913 ANGLE = 58304.7525 DIHED = 77333.0751 1-4 NB = 25567.4090 1-4 EEL = 341327.0545 VDWAALS = 216770.9225 EELEC = -2801987.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 78600.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526778.6524 EKtot = 532967.4162 EPtot = -2059746.0686 BOND = 22054.9663 ANGLE = 58480.9228 DIHED = 77418.7807 1-4 NB = 25665.2678 1-4 EEL = 341203.5933 VDWAALS = 217176.5678 EELEC = -2801746.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 78600.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 4.9882 EKtot = 467.7548 EPtot = 469.0519 BOND = 127.1050 ANGLE = 204.7483 DIHED = 107.7241 1-4 NB = 74.9707 1-4 EEL = 177.9631 VDWAALS = 792.5250 EELEC = 958.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.8119 Ewald error estimate: 0.2019E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11827.47 25.71 | Nonbond 32071.86 69.71 | Bond 11.64 0.03 | Angle 95.14 0.21 | Dihedral 386.57 0.84 | Shake 830.81 1.81 | RunMD 786.02 1.71 | Other 0.59 0.00 | ------------------------------ | Total 46010.11 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4375.45 9.51 | Build List 1485.78 3.23 | --------------------------------- | Total 5861.23 12.74 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16461.54 35.78 | Exclude Masked 446.35 0.97 | Other 1478.38 3.21 | --------------------------------- | Total 18386.27 39.96 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 516.68 1.12 | Grid Charges 542.80 1.18 | Scalar Sum 1976.37 4.30 | Gradient Sum 824.44 1.79 | FFT 3728.92 8.10 | --------------------------------- | Total 7589.21 16.49 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.27 0.48 | Image Reassign 14.73 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.77 0.51 | Master Setup CPU time: 5.95 seconds | Master NonSetup CPU time: 47970.99 seconds | Master Total CPU time: 47976.95 seconds 13.33 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48063 seconds | Master Total wall time: 48069 seconds 13.35 hours