------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/24/2009 at 18:05:36 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod23.out | INPCRD: 116_1XCK_apo_temp350_prod22.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod23.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod23.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 = 62900.000 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) = 62901.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527164.9178 EKtot = 533209.6879 EPtot = -2060374.6056 BOND = 21814.6954 ANGLE = 58319.3542 DIHED = 77411.3869 1-4 NB = 25622.0390 1-4 EEL = 340978.7487 VDWAALS = 216817.2192 EELEC = -2801338.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 62902.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527157.3377 EKtot = 533492.6969 EPtot = -2060650.0346 BOND = 21935.1841 ANGLE = 58616.1197 DIHED = 77324.3235 1-4 NB = 25632.9851 1-4 EEL = 341266.5545 VDWAALS = 217629.8242 EELEC = -2803055.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 62903.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527156.7934 EKtot = 532689.5139 EPtot = -2059846.3073 BOND = 22379.4074 ANGLE = 58405.3156 DIHED = 77428.7870 1-4 NB = 25540.9924 1-4 EEL = 340857.2368 VDWAALS = 217214.9588 EELEC = -2801673.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 62904.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527158.5343 EKtot = 532909.1499 EPtot = -2060067.6843 BOND = 22191.7216 ANGLE = 58312.0575 DIHED = 77406.7822 1-4 NB = 25802.5207 1-4 EEL = 341319.6035 VDWAALS = 216766.8419 EELEC = -2801867.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 62905.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527144.1923 EKtot = 532298.1510 EPtot = -2059442.3433 BOND = 22033.5729 ANGLE = 58988.3816 DIHED = 77513.6089 1-4 NB = 25644.2353 1-4 EEL = 341169.8402 VDWAALS = 215705.6165 EELEC = -2800497.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 62906.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527157.1386 EKtot = 532799.1166 EPtot = -2059956.2552 BOND = 21956.4632 ANGLE = 58564.7043 DIHED = 77466.6959 1-4 NB = 25862.4847 1-4 EEL = 341465.7176 VDWAALS = 218136.3273 EELEC = -2803408.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 62907.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527159.7086 EKtot = 533582.8166 EPtot = -2060742.5252 BOND = 22035.0562 ANGLE = 58201.1134 DIHED = 77592.6565 1-4 NB = 25572.7106 1-4 EEL = 341076.8185 VDWAALS = 217793.7337 EELEC = -2803014.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 62908.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527152.3697 EKtot = 533203.0656 EPtot = -2060355.4352 BOND = 21940.5745 ANGLE = 58599.2337 DIHED = 77466.3468 1-4 NB = 25631.9450 1-4 EEL = 341210.9680 VDWAALS = 219200.4372 EELEC = -2804404.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 62909.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527162.3373 EKtot = 533438.5654 EPtot = -2060600.9027 BOND = 22167.0710 ANGLE = 58323.8995 DIHED = 77538.3088 1-4 NB = 25725.9877 1-4 EEL = 341283.7365 VDWAALS = 217802.9345 EELEC = -2803442.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 62910.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527161.1234 EKtot = 533138.7960 EPtot = -2060299.9194 BOND = 21991.9800 ANGLE = 58313.9238 DIHED = 77319.5891 1-4 NB = 25747.9279 1-4 EEL = 341413.8821 VDWAALS = 216112.9111 EELEC = -2801200.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 62911.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527160.8920 EKtot = 532269.4006 EPtot = -2059430.2926 BOND = 22002.3094 ANGLE = 58296.9883 DIHED = 77436.9780 1-4 NB = 25763.8136 1-4 EEL = 341529.9422 VDWAALS = 216810.7876 EELEC = -2801271.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 62912.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527159.2486 EKtot = 532684.9740 EPtot = -2059844.2226 BOND = 22054.6450 ANGLE = 58809.3096 DIHED = 77261.6699 1-4 NB = 25714.8722 1-4 EEL = 341165.7322 VDWAALS = 216652.9241 EELEC = -2801503.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 62913.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527158.6789 EKtot = 532422.0506 EPtot = -2059580.7295 BOND = 21993.2563 ANGLE = 58721.2667 DIHED = 77408.8825 1-4 NB = 25722.1246 1-4 EEL = 341513.1781 VDWAALS = 217539.2389 EELEC = -2802478.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 62914.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527162.3508 EKtot = 533583.0018 EPtot = -2060745.3525 BOND = 22012.8342 ANGLE = 58367.4246 DIHED = 77352.1598 1-4 NB = 25579.9494 1-4 EEL = 341057.9770 VDWAALS = 215442.4793 EELEC = -2800558.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 62915.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527156.8962 EKtot = 533092.3134 EPtot = -2060249.2096 BOND = 22132.8760 ANGLE = 58761.1374 DIHED = 77240.8554 1-4 NB = 25616.3618 1-4 EEL = 341050.9135 VDWAALS = 217434.7206 EELEC = -2802486.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 62916.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527161.6276 EKtot = 533448.3431 EPtot = -2060609.9708 BOND = 21866.9771 ANGLE = 58410.1861 DIHED = 77422.9247 1-4 NB = 25664.2585 1-4 EEL = 341439.2372 VDWAALS = 217001.7342 EELEC = -2802415.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 62917.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527156.3403 EKtot = 532512.5638 EPtot = -2059668.9041 BOND = 22057.7852 ANGLE = 58538.3835 DIHED = 77300.3929 1-4 NB = 25617.8863 1-4 EEL = 341243.5063 VDWAALS = 216097.7017 EELEC = -2800524.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 62918.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527162.3158 EKtot = 532448.5665 EPtot = -2059610.8823 BOND = 21963.7960 ANGLE = 58535.8694 DIHED = 77372.1093 1-4 NB = 25553.1285 1-4 EEL = 341121.6689 VDWAALS = 216920.8860 EELEC = -2801078.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 62919.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527157.1614 EKtot = 532896.5188 EPtot = -2060053.6802 BOND = 22176.1913 ANGLE = 58366.6131 DIHED = 77315.6311 1-4 NB = 25789.7089 1-4 EEL = 341154.1134 VDWAALS = 216972.5066 EELEC = -2801828.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 62920.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527162.9532 EKtot = 533555.1327 EPtot = -2060718.0859 BOND = 22136.0483 ANGLE = 58646.6934 DIHED = 77298.7621 1-4 NB = 25671.2484 1-4 EEL = 340745.6984 VDWAALS = 216477.4102 EELEC = -2801693.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 62921.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527159.8417 EKtot = 532370.7669 EPtot = -2059530.6087 BOND = 21946.3246 ANGLE = 58845.4227 DIHED = 77351.3695 1-4 NB = 25658.5218 1-4 EEL = 340828.7197 VDWAALS = 216818.9759 EELEC = -2800979.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 62922.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527163.8913 EKtot = 533534.0392 EPtot = -2060697.9305 BOND = 22078.2143 ANGLE = 58488.4046 DIHED = 77437.7480 1-4 NB = 25724.9564 1-4 EEL = 341039.3898 VDWAALS = 217165.6021 EELEC = -2802632.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 62923.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527161.5265 EKtot = 533116.9486 EPtot = -2060278.4750 BOND = 21878.8882 ANGLE = 58441.8228 DIHED = 77490.8441 1-4 NB = 25640.6152 1-4 EEL = 340848.0558 VDWAALS = 216786.5999 EELEC = -2801365.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 62924.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527163.7063 EKtot = 533679.3857 EPtot = -2060843.0919 BOND = 21890.9249 ANGLE = 58478.1909 DIHED = 77479.7905 1-4 NB = 25710.9591 1-4 EEL = 341072.3020 VDWAALS = 217398.2885 EELEC = -2802873.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 62925.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527155.4831 EKtot = 532811.5575 EPtot = -2059967.0406 BOND = 22210.3620 ANGLE = 58356.8537 DIHED = 77560.7842 1-4 NB = 25643.4397 1-4 EEL = 341134.5425 VDWAALS = 217303.4519 EELEC = -2802176.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 62926.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527150.0309 EKtot = 532226.8297 EPtot = -2059376.8606 BOND = 21998.2377 ANGLE = 58576.4812 DIHED = 77398.0040 1-4 NB = 25586.9387 1-4 EEL = 341382.4580 VDWAALS = 216522.1464 EELEC = -2800841.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 62927.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527154.8686 EKtot = 532537.7118 EPtot = -2059692.5803 BOND = 21949.5504 ANGLE = 58654.9092 DIHED = 77263.7908 1-4 NB = 25670.2439 1-4 EEL = 341254.7084 VDWAALS = 216373.0391 EELEC = -2800858.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 62928.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527157.3123 EKtot = 532751.3819 EPtot = -2059908.6942 BOND = 22323.3325 ANGLE = 58397.6616 DIHED = 77374.3669 1-4 NB = 25755.3163 1-4 EEL = 340813.9315 VDWAALS = 217234.4341 EELEC = -2801807.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 62929.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527161.4379 EKtot = 532653.1250 EPtot = -2059814.5629 BOND = 21781.6628 ANGLE = 58498.6766 DIHED = 77497.8530 1-4 NB = 25740.4246 1-4 EEL = 340947.1859 VDWAALS = 216391.1934 EELEC = -2800671.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 62930.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527160.2744 EKtot = 532881.9440 EPtot = -2060042.2184 BOND = 22042.7312 ANGLE = 58594.3148 DIHED = 77516.4511 1-4 NB = 25726.0811 1-4 EEL = 340942.4703 VDWAALS = 217261.6854 EELEC = -2802125.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 62931.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527161.8539 EKtot = 532894.1500 EPtot = -2060056.0039 BOND = 21982.0984 ANGLE = 58135.5832 DIHED = 77433.1319 1-4 NB = 25639.3082 1-4 EEL = 341071.5700 VDWAALS = 218045.7752 EELEC = -2802363.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 62932.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527157.0161 EKtot = 533048.1510 EPtot = -2060205.1671 BOND = 22022.9540 ANGLE = 58133.6184 DIHED = 77277.0703 1-4 NB = 25662.7456 1-4 EEL = 340973.2692 VDWAALS = 216352.4594 EELEC = -2800627.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 62933.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527163.2398 EKtot = 532154.8714 EPtot = -2059318.1112 BOND = 21910.3647 ANGLE = 58262.3998 DIHED = 77331.5836 1-4 NB = 25692.2472 1-4 EEL = 341299.8720 VDWAALS = 217681.7616 EELEC = -2801496.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 62934.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527156.8269 EKtot = 533116.9977 EPtot = -2060273.8246 BOND = 21966.3263 ANGLE = 58339.2550 DIHED = 77404.5390 1-4 NB = 25608.6764 1-4 EEL = 341011.0174 VDWAALS = 215733.3117 EELEC = -2800336.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 62935.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527154.4135 EKtot = 533315.9609 EPtot = -2060470.3744 BOND = 21900.4035 ANGLE = 58425.4279 DIHED = 77384.2359 1-4 NB = 25626.7147 1-4 EEL = 340932.2354 VDWAALS = 217106.4087 EELEC = -2801845.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 62936.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527157.1346 EKtot = 532598.0260 EPtot = -2059755.1605 BOND = 21892.6796 ANGLE = 58400.8394 DIHED = 77380.2130 1-4 NB = 25724.7298 1-4 EEL = 340973.0436 VDWAALS = 216480.7513 EELEC = -2800607.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 62937.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527160.2614 EKtot = 533379.5321 EPtot = -2060539.7936 BOND = 22164.0480 ANGLE = 57999.8111 DIHED = 77375.0920 1-4 NB = 25699.2934 1-4 EEL = 341204.2503 VDWAALS = 217089.2607 EELEC = -2802071.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 62938.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527159.3641 EKtot = 533542.4239 EPtot = -2060701.7880 BOND = 21816.3784 ANGLE = 58597.7860 DIHED = 77560.7900 1-4 NB = 25660.4746 1-4 EEL = 341050.2171 VDWAALS = 217483.5683 EELEC = -2802871.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 62939.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527161.9356 EKtot = 532858.3138 EPtot = -2060020.2494 BOND = 22196.4133 ANGLE = 58628.7791 DIHED = 77353.2025 1-4 NB = 25663.6932 1-4 EEL = 341135.9553 VDWAALS = 218795.6149 EELEC = -2803793.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 62940.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527162.7915 EKtot = 532941.1037 EPtot = -2060103.8952 BOND = 22060.7051 ANGLE = 58473.4561 DIHED = 77456.4766 1-4 NB = 25649.1493 1-4 EEL = 340983.6352 VDWAALS = 216384.6169 EELEC = -2801111.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 62941.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527150.8898 EKtot = 532584.9460 EPtot = -2059735.8358 BOND = 22305.5983 ANGLE = 58347.5438 DIHED = 77519.9482 1-4 NB = 25704.9754 1-4 EEL = 341119.6539 VDWAALS = 217114.0424 EELEC = -2801847.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 62942.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527158.6207 EKtot = 533145.3694 EPtot = -2060303.9900 BOND = 22212.1738 ANGLE = 58546.1340 DIHED = 77611.8261 1-4 NB = 25650.9022 1-4 EEL = 341171.5988 VDWAALS = 217790.4514 EELEC = -2803287.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 62943.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527153.3560 EKtot = 532245.1097 EPtot = -2059398.4657 BOND = 21978.2400 ANGLE = 58616.6019 DIHED = 77472.0296 1-4 NB = 25686.0118 1-4 EEL = 340928.6358 VDWAALS = 217332.2769 EELEC = -2801412.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 62944.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527153.1261 EKtot = 533126.3209 EPtot = -2060279.4470 BOND = 22181.9700 ANGLE = 58581.7816 DIHED = 77459.8658 1-4 NB = 25615.3044 1-4 EEL = 341094.0749 VDWAALS = 217512.6179 EELEC = -2802725.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 62945.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527153.8015 EKtot = 532454.6553 EPtot = -2059608.4568 BOND = 22219.9789 ANGLE = 58353.3138 DIHED = 77373.0768 1-4 NB = 25513.0125 1-4 EEL = 341082.4649 VDWAALS = 216475.0083 EELEC = -2800625.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 62946.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527149.2707 EKtot = 533015.8634 EPtot = -2060165.1341 BOND = 22126.4877 ANGLE = 58447.6957 DIHED = 77302.2289 1-4 NB = 25650.6986 1-4 EEL = 341048.9364 VDWAALS = 217192.8751 EELEC = -2801934.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 62947.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527159.2906 EKtot = 532975.6075 EPtot = -2060134.8981 BOND = 22132.7336 ANGLE = 58230.9812 DIHED = 77546.1607 1-4 NB = 25573.9104 1-4 EEL = 341229.1737 VDWAALS = 216921.6820 EELEC = -2801769.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 62948.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527161.0836 EKtot = 532496.0585 EPtot = -2059657.1421 BOND = 22057.3186 ANGLE = 58500.3406 DIHED = 77511.4776 1-4 NB = 25743.5737 1-4 EEL = 341011.4920 VDWAALS = 217544.8806 EELEC = -2802026.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 62949.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527156.3877 EKtot = 532784.3145 EPtot = -2059940.7022 BOND = 22259.7446 ANGLE = 58724.3401 DIHED = 77364.7004 1-4 NB = 25676.2287 1-4 EEL = 340969.6215 VDWAALS = 217301.6498 EELEC = -2802236.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 62950.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527155.7411 EKtot = 532272.1380 EPtot = -2059427.8791 BOND = 21942.0157 ANGLE = 58648.7084 DIHED = 77332.8593 1-4 NB = 25827.6623 1-4 EEL = 341410.4135 VDWAALS = 216893.9904 EELEC = -2801483.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 62951.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527163.0943 EKtot = 533334.5355 EPtot = -2060497.6298 BOND = 21989.6570 ANGLE = 58272.2760 DIHED = 77427.6286 1-4 NB = 25726.6465 1-4 EEL = 341237.9845 VDWAALS = 217246.3841 EELEC = -2802398.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 62952.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527151.5946 EKtot = 533349.4428 EPtot = -2060501.0374 BOND = 22051.5299 ANGLE = 58563.5626 DIHED = 77426.8264 1-4 NB = 25674.3865 1-4 EEL = 341142.1809 VDWAALS = 217189.3993 EELEC = -2802548.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 62953.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527150.5521 EKtot = 532780.0630 EPtot = -2059930.6151 BOND = 21968.1561 ANGLE = 58521.3404 DIHED = 77355.8778 1-4 NB = 25636.3886 1-4 EEL = 341045.9038 VDWAALS = 216941.6663 EELEC = -2801399.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 62954.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527144.5813 EKtot = 532812.6250 EPtot = -2059957.2063 BOND = 22119.5147 ANGLE = 58573.7021 DIHED = 77379.4837 1-4 NB = 25586.5483 1-4 EEL = 340884.2642 VDWAALS = 216485.8827 EELEC = -2800986.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 62955.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527156.6367 EKtot = 533006.0460 EPtot = -2060162.6827 BOND = 21814.5096 ANGLE = 58121.4595 DIHED = 77364.0027 1-4 NB = 25800.6663 1-4 EEL = 341233.7950 VDWAALS = 217470.9683 EELEC = -2801968.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 62956.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527155.1944 EKtot = 533224.3478 EPtot = -2060379.5422 BOND = 22011.8459 ANGLE = 58278.1366 DIHED = 77281.5011 1-4 NB = 25640.7169 1-4 EEL = 341154.2350 VDWAALS = 217204.7348 EELEC = -2801950.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 62957.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527159.6500 EKtot = 532690.1435 EPtot = -2059849.7934 BOND = 21886.8481 ANGLE = 58324.0761 DIHED = 77369.4275 1-4 NB = 25612.3942 1-4 EEL = 341018.1602 VDWAALS = 216966.3297 EELEC = -2801027.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 62958.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527166.5204 EKtot = 532862.0815 EPtot = -2060028.6019 BOND = 21709.3476 ANGLE = 58529.4051 DIHED = 77333.2086 1-4 NB = 25753.9671 1-4 EEL = 341407.5283 VDWAALS = 215807.0349 EELEC = -2800569.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 62959.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527154.3217 EKtot = 532654.5789 EPtot = -2059808.9006 BOND = 21980.0449 ANGLE = 58472.8803 DIHED = 77543.8882 1-4 NB = 25646.2958 1-4 EEL = 341302.9082 VDWAALS = 217654.1201 EELEC = -2802409.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 62960.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527155.7860 EKtot = 532850.4697 EPtot = -2060006.2557 BOND = 21897.3765 ANGLE = 58466.0887 DIHED = 77467.0371 1-4 NB = 25784.9172 1-4 EEL = 340973.0497 VDWAALS = 216983.1140 EELEC = -2801577.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 62961.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527154.2797 EKtot = 532694.2771 EPtot = -2059848.5567 BOND = 21933.2582 ANGLE = 58496.3006 DIHED = 77450.0976 1-4 NB = 25633.6551 1-4 EEL = 341146.6212 VDWAALS = 219015.4943 EELEC = -2803523.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 62962.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527156.5115 EKtot = 533488.2340 EPtot = -2060644.7455 BOND = 21902.1362 ANGLE = 58422.4879 DIHED = 77327.4236 1-4 NB = 25634.3163 1-4 EEL = 341119.7456 VDWAALS = 216989.0928 EELEC = -2802039.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 62963.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527147.5682 EKtot = 532082.2258 EPtot = -2059229.7940 BOND = 22011.8863 ANGLE = 58545.0025 DIHED = 77339.2359 1-4 NB = 25552.0309 1-4 EEL = 341200.3839 VDWAALS = 216871.1831 EELEC = -2800749.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 62964.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527154.6242 EKtot = 533047.6488 EPtot = -2060202.2730 BOND = 21899.5514 ANGLE = 58624.5056 DIHED = 77715.6372 1-4 NB = 25618.1776 1-4 EEL = 340998.9109 VDWAALS = 216461.1274 EELEC = -2801520.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 62965.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527157.5198 EKtot = 531830.0994 EPtot = -2058987.6192 BOND = 22071.7460 ANGLE = 58138.7559 DIHED = 77361.3331 1-4 NB = 25636.1690 1-4 EEL = 341384.8796 VDWAALS = 215849.2778 EELEC = -2799429.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 62966.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527156.7407 EKtot = 532718.1636 EPtot = -2059874.9043 BOND = 22150.2418 ANGLE = 58360.6511 DIHED = 77298.8054 1-4 NB = 25499.6090 1-4 EEL = 340590.2980 VDWAALS = 217256.6812 EELEC = -2801031.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 62967.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527151.2409 EKtot = 532813.2799 EPtot = -2059964.5208 BOND = 22104.3779 ANGLE = 58277.1773 DIHED = 77323.9809 1-4 NB = 25708.8312 1-4 EEL = 341407.3249 VDWAALS = 218456.5638 EELEC = -2803242.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 62968.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527153.1694 EKtot = 532468.6893 EPtot = -2059621.8588 BOND = 21781.3926 ANGLE = 58591.2424 DIHED = 77383.2739 1-4 NB = 25745.0204 1-4 EEL = 341351.3089 VDWAALS = 216966.5888 EELEC = -2801440.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 62969.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527155.0947 EKtot = 532051.7046 EPtot = -2059206.7993 BOND = 22297.1659 ANGLE = 58085.2355 DIHED = 77451.5947 1-4 NB = 25638.0539 1-4 EEL = 341040.7428 VDWAALS = 216410.1989 EELEC = -2800129.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 62970.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527156.3831 EKtot = 532987.1463 EPtot = -2060143.5295 BOND = 22198.3502 ANGLE = 58148.6468 DIHED = 77377.0435 1-4 NB = 25662.6026 1-4 EEL = 340924.3146 VDWAALS = 218021.0850 EELEC = -2802475.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 62971.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527159.6838 EKtot = 533120.8020 EPtot = -2060280.4858 BOND = 22073.4194 ANGLE = 58347.7140 DIHED = 77424.8245 1-4 NB = 25668.4913 1-4 EEL = 341228.1008 VDWAALS = 217115.1705 EELEC = -2802138.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 62972.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527160.0369 EKtot = 532938.3033 EPtot = -2060098.3402 BOND = 21859.5922 ANGLE = 58254.1832 DIHED = 77544.8553 1-4 NB = 25818.6784 1-4 EEL = 340966.6841 VDWAALS = 217728.1481 EELEC = -2802270.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 62973.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527153.4086 EKtot = 532375.9067 EPtot = -2059529.3152 BOND = 21953.7871 ANGLE = 58500.4193 DIHED = 77476.0337 1-4 NB = 25586.6385 1-4 EEL = 341112.6425 VDWAALS = 217375.0571 EELEC = -2801533.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 62974.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527157.4407 EKtot = 532812.8392 EPtot = -2059970.2799 BOND = 21934.3817 ANGLE = 58393.7224 DIHED = 77321.3532 1-4 NB = 25542.4475 1-4 EEL = 341147.2949 VDWAALS = 216050.2652 EELEC = -2800359.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 62975.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527157.0566 EKtot = 532338.6031 EPtot = -2059495.6597 BOND = 21971.8479 ANGLE = 58596.5531 DIHED = 77486.8912 1-4 NB = 25632.1661 1-4 EEL = 341073.7246 VDWAALS = 215027.0323 EELEC = -2799283.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 62976.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527163.1979 EKtot = 532729.2267 EPtot = -2059892.4247 BOND = 21967.6938 ANGLE = 58551.4145 DIHED = 77381.8396 1-4 NB = 25722.7342 1-4 EEL = 341343.6506 VDWAALS = 218620.6827 EELEC = -2803480.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 62977.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527157.9454 EKtot = 532567.4770 EPtot = -2059725.4224 BOND = 22222.1485 ANGLE = 58360.2654 DIHED = 77492.4626 1-4 NB = 25694.2041 1-4 EEL = 341149.5984 VDWAALS = 217832.8172 EELEC = -2802476.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 62978.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527153.2683 EKtot = 532954.8494 EPtot = -2060108.1177 BOND = 22017.6475 ANGLE = 58745.0856 DIHED = 77392.0356 1-4 NB = 25652.2182 1-4 EEL = 341305.5925 VDWAALS = 216973.9205 EELEC = -2802194.6176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 62979.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527159.5842 EKtot = 533510.8945 EPtot = -2060670.4786 BOND = 21742.4097 ANGLE = 58573.2132 DIHED = 77318.6862 1-4 NB = 25726.4815 1-4 EEL = 341246.9339 VDWAALS = 216838.3558 EELEC = -2802116.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 62980.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527157.7465 EKtot = 533795.2358 EPtot = -2060952.9823 BOND = 21907.7049 ANGLE = 58120.4115 DIHED = 77523.4672 1-4 NB = 25575.2867 1-4 EEL = 341076.9856 VDWAALS = 216363.5817 EELEC = -2801520.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 62981.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527151.7682 EKtot = 532435.7574 EPtot = -2059587.5256 BOND = 22016.6404 ANGLE = 58386.0601 DIHED = 77280.5433 1-4 NB = 25649.8493 1-4 EEL = 341287.1620 VDWAALS = 215963.1904 EELEC = -2800170.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 62982.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527151.9551 EKtot = 532520.4572 EPtot = -2059672.4123 BOND = 21960.3722 ANGLE = 58511.7700 DIHED = 77352.3652 1-4 NB = 25720.2066 1-4 EEL = 341150.0615 VDWAALS = 217680.5731 EELEC = -2802047.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 62983.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527151.5329 EKtot = 533515.0656 EPtot = -2060666.5985 BOND = 21861.1351 ANGLE = 58498.4429 DIHED = 77360.3608 1-4 NB = 25670.5735 1-4 EEL = 340972.7466 VDWAALS = 216960.0242 EELEC = -2801989.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 62984.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527149.8381 EKtot = 533013.2767 EPtot = -2060163.1147 BOND = 21871.5088 ANGLE = 58581.4893 DIHED = 77366.1509 1-4 NB = 25672.4217 1-4 EEL = 341289.7060 VDWAALS = 217628.5120 EELEC = -2802572.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 62985.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527153.2837 EKtot = 532307.8632 EPtot = -2059461.1468 BOND = 22084.9239 ANGLE = 58117.5866 DIHED = 77283.5098 1-4 NB = 25817.8744 1-4 EEL = 341411.0643 VDWAALS = 217256.0308 EELEC = -2801432.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 62986.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527157.6353 EKtot = 532761.3669 EPtot = -2059919.0022 BOND = 21796.9636 ANGLE = 58429.0582 DIHED = 77382.5270 1-4 NB = 25695.2601 1-4 EEL = 341147.9402 VDWAALS = 216766.4905 EELEC = -2801137.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 62987.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527157.4825 EKtot = 533280.9200 EPtot = -2060438.4025 BOND = 22181.4581 ANGLE = 58440.7204 DIHED = 77318.3334 1-4 NB = 25674.8341 1-4 EEL = 340977.0689 VDWAALS = 216954.1505 EELEC = -2801984.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 62988.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527154.5636 EKtot = 533028.5611 EPtot = -2060183.1247 BOND = 21941.5184 ANGLE = 58513.7946 DIHED = 77534.7114 1-4 NB = 25628.4309 1-4 EEL = 341235.4098 VDWAALS = 218197.9494 EELEC = -2803234.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 62989.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527154.5154 EKtot = 532380.2505 EPtot = -2059534.7659 BOND = 22130.2887 ANGLE = 58403.5015 DIHED = 77284.7877 1-4 NB = 25697.1112 1-4 EEL = 340871.6455 VDWAALS = 218254.0372 EELEC = -2802176.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 62990.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527153.8445 EKtot = 533074.9962 EPtot = -2060228.8408 BOND = 22068.5595 ANGLE = 58367.4249 DIHED = 77462.9685 1-4 NB = 25622.9399 1-4 EEL = 341152.0945 VDWAALS = 216296.5290 EELEC = -2801199.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 62991.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527152.6042 EKtot = 533076.0858 EPtot = -2060228.6900 BOND = 21980.5334 ANGLE = 58187.6484 DIHED = 77372.8517 1-4 NB = 25675.6330 1-4 EEL = 341060.6755 VDWAALS = 216873.4907 EELEC = -2801379.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 62992.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527155.5145 EKtot = 533118.4512 EPtot = -2060273.9657 BOND = 21832.6284 ANGLE = 58261.0694 DIHED = 77569.5701 1-4 NB = 25736.0462 1-4 EEL = 341216.1846 VDWAALS = 216343.8997 EELEC = -2801233.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 62993.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527154.0133 EKtot = 533007.9375 EPtot = -2060161.9508 BOND = 21991.0398 ANGLE = 58311.3835 DIHED = 77471.7040 1-4 NB = 25520.0091 1-4 EEL = 340748.0884 VDWAALS = 217008.2294 EELEC = -2801212.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 62994.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527160.0165 EKtot = 532863.7434 EPtot = -2060023.7599 BOND = 22001.9653 ANGLE = 58131.5019 DIHED = 77385.3197 1-4 NB = 25549.1384 1-4 EEL = 340863.6807 VDWAALS = 216770.7648 EELEC = -2800726.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 62995.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527150.4838 EKtot = 532598.0952 EPtot = -2059748.5790 BOND = 21986.7156 ANGLE = 58498.9456 DIHED = 77216.7453 1-4 NB = 25615.5228 1-4 EEL = 341070.7926 VDWAALS = 218003.1994 EELEC = -2802140.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 62996.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527160.3393 EKtot = 532708.4352 EPtot = -2059868.7746 BOND = 21893.9800 ANGLE = 57999.5155 DIHED = 77423.3110 1-4 NB = 25717.0322 1-4 EEL = 341209.0770 VDWAALS = 217075.1652 EELEC = -2801186.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 62997.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527150.7342 EKtot = 532867.2647 EPtot = -2060017.9990 BOND = 21999.8125 ANGLE = 58013.5481 DIHED = 77330.0907 1-4 NB = 25705.0266 1-4 EEL = 341020.8038 VDWAALS = 217033.0633 EELEC = -2801120.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 62998.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527153.5975 EKtot = 533423.9138 EPtot = -2060577.5113 BOND = 22119.4654 ANGLE = 58267.6409 DIHED = 77472.6889 1-4 NB = 25654.6857 1-4 EEL = 341045.0421 VDWAALS = 216505.2821 EELEC = -2801642.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 62999.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527158.4176 EKtot = 532961.2223 EPtot = -2060119.6400 BOND = 21808.1871 ANGLE = 58319.9496 DIHED = 77427.3980 1-4 NB = 25767.6434 1-4 EEL = 341081.7308 VDWAALS = 214945.2624 EELEC = -2799469.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 63000.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527148.0754 EKtot = 532776.3085 EPtot = -2059924.3839 BOND = 22048.6459 ANGLE = 58540.9302 DIHED = 77436.2945 1-4 NB = 25515.3901 1-4 EEL = 341069.2926 VDWAALS = 217623.7480 EELEC = -2802158.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 63001.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527148.4122 EKtot = 532298.8865 EPtot = -2059447.2987 BOND = 22252.2576 ANGLE = 58423.1784 DIHED = 77336.1424 1-4 NB = 25829.0710 1-4 EEL = 341255.9939 VDWAALS = 216002.4932 EELEC = -2800546.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 63002.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527153.4651 EKtot = 532429.5515 EPtot = -2059583.0166 BOND = 21861.0477 ANGLE = 58422.5713 DIHED = 77285.9174 1-4 NB = 25630.8104 1-4 EEL = 341340.2412 VDWAALS = 217893.7195 EELEC = -2802017.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 63003.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527146.5394 EKtot = 531973.1567 EPtot = -2059119.6960 BOND = 22074.6265 ANGLE = 58395.6643 DIHED = 77547.7646 1-4 NB = 25581.7882 1-4 EEL = 341064.3194 VDWAALS = 215939.2233 EELEC = -2799723.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 63004.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527160.9798 EKtot = 533425.0311 EPtot = -2060586.0109 BOND = 22058.5676 ANGLE = 57923.1956 DIHED = 77203.4308 1-4 NB = 25720.5765 1-4 EEL = 341045.0906 VDWAALS = 219325.6228 EELEC = -2803862.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 63005.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527153.0719 EKtot = 532858.6361 EPtot = -2060011.7080 BOND = 22147.0333 ANGLE = 58032.7297 DIHED = 77493.8705 1-4 NB = 25580.2948 1-4 EEL = 340985.4307 VDWAALS = 217328.6129 EELEC = -2801579.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 63006.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527152.4376 EKtot = 532563.7863 EPtot = -2059716.2238 BOND = 21942.9864 ANGLE = 58357.7093 DIHED = 77225.9678 1-4 NB = 25630.4106 1-4 EEL = 341033.2618 VDWAALS = 217702.8877 EELEC = -2801609.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 63007.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527153.3975 EKtot = 533657.1530 EPtot = -2060810.5505 BOND = 21998.2571 ANGLE = 58484.5244 DIHED = 77563.1434 1-4 NB = 25806.9359 1-4 EEL = 341094.6276 VDWAALS = 217498.2319 EELEC = -2803256.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 63008.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527156.9320 EKtot = 532544.7938 EPtot = -2059701.7258 BOND = 22049.4886 ANGLE = 58457.2851 DIHED = 77473.4298 1-4 NB = 25646.1915 1-4 EEL = 341177.6239 VDWAALS = 217026.0587 EELEC = -2801531.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 63009.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527148.1419 EKtot = 532252.3970 EPtot = -2059400.5389 BOND = 22111.2007 ANGLE = 58739.6271 DIHED = 77501.6596 1-4 NB = 25646.9432 1-4 EEL = 341017.6219 VDWAALS = 217969.7679 EELEC = -2802387.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 63010.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527155.7274 EKtot = 533368.3049 EPtot = -2060524.0323 BOND = 22136.6825 ANGLE = 58278.6365 DIHED = 77292.4512 1-4 NB = 25650.1014 1-4 EEL = 341336.6285 VDWAALS = 217767.4912 EELEC = -2802986.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 63011.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527155.6397 EKtot = 532907.3255 EPtot = -2060062.9652 BOND = 21980.0785 ANGLE = 58568.5312 DIHED = 77373.0839 1-4 NB = 25664.3569 1-4 EEL = 340949.8239 VDWAALS = 216699.2385 EELEC = -2801298.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 63012.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527153.7358 EKtot = 532478.5059 EPtot = -2059632.2417 BOND = 22159.7714 ANGLE = 58480.9511 DIHED = 77282.9995 1-4 NB = 25644.7217 1-4 EEL = 341092.9869 VDWAALS = 218566.4177 EELEC = -2802860.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 63013.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527149.2017 EKtot = 532705.5962 EPtot = -2059854.7980 BOND = 22062.4242 ANGLE = 58432.6558 DIHED = 77625.2170 1-4 NB = 25598.4572 1-4 EEL = 341296.5333 VDWAALS = 218560.8959 EELEC = -2803430.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 63014.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527154.3644 EKtot = 532612.8484 EPtot = -2059767.2128 BOND = 22131.3767 ANGLE = 58540.3311 DIHED = 77371.1119 1-4 NB = 25590.5697 1-4 EEL = 340960.3051 VDWAALS = 217377.2851 EELEC = -2801738.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 63015.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527149.2808 EKtot = 532527.9306 EPtot = -2059677.2114 BOND = 22063.3997 ANGLE = 58922.8102 DIHED = 77504.0030 1-4 NB = 25597.3624 1-4 EEL = 340700.5838 VDWAALS = 216347.4441 EELEC = -2800812.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 63016.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527153.4305 EKtot = 532689.0104 EPtot = -2059842.4408 BOND = 22171.6152 ANGLE = 58460.2563 DIHED = 77590.4047 1-4 NB = 25643.0998 1-4 EEL = 341116.3786 VDWAALS = 216572.8557 EELEC = -2801397.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 63017.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527156.1283 EKtot = 533172.6643 EPtot = -2060328.7926 BOND = 22173.4710 ANGLE = 58265.6752 DIHED = 77398.7430 1-4 NB = 25640.3960 1-4 EEL = 341427.7448 VDWAALS = 218687.3116 EELEC = -2803922.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 63018.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527155.3384 EKtot = 532891.8087 EPtot = -2060047.1471 BOND = 22176.2213 ANGLE = 58356.6816 DIHED = 77418.0559 1-4 NB = 25657.0439 1-4 EEL = 341214.6963 VDWAALS = 217560.2116 EELEC = -2802430.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 63019.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527159.2570 EKtot = 533323.8158 EPtot = -2060483.0727 BOND = 22056.8336 ANGLE = 58278.5559 DIHED = 77549.2039 1-4 NB = 25632.0793 1-4 EEL = 341118.0768 VDWAALS = 218426.9143 EELEC = -2803544.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 63020.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527158.6961 EKtot = 532828.7944 EPtot = -2059987.4904 BOND = 21986.9847 ANGLE = 58504.5983 DIHED = 77625.0950 1-4 NB = 25555.8148 1-4 EEL = 341098.7785 VDWAALS = 216357.7170 EELEC = -2801116.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 63021.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527156.8017 EKtot = 532857.3857 EPtot = -2060014.1874 BOND = 21716.0141 ANGLE = 58486.1071 DIHED = 77516.7075 1-4 NB = 25643.0993 1-4 EEL = 341271.9317 VDWAALS = 217540.8193 EELEC = -2802188.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 63022.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527155.5169 EKtot = 532512.1266 EPtot = -2059667.6435 BOND = 21967.8745 ANGLE = 58581.6131 DIHED = 77646.9789 1-4 NB = 25612.7443 1-4 EEL = 341386.7747 VDWAALS = 216455.7395 EELEC = -2801319.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 63023.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527151.0503 EKtot = 532278.0609 EPtot = -2059429.1113 BOND = 22196.1300 ANGLE = 58609.1441 DIHED = 77512.9042 1-4 NB = 25550.3077 1-4 EEL = 341148.0422 VDWAALS = 217470.9787 EELEC = -2801916.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 63024.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527153.4465 EKtot = 532661.3580 EPtot = -2059814.8045 BOND = 22179.2206 ANGLE = 58285.7765 DIHED = 77492.6068 1-4 NB = 25740.6512 1-4 EEL = 341174.0328 VDWAALS = 216637.3744 EELEC = -2801324.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 63025.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527156.2400 EKtot = 532855.3276 EPtot = -2060011.5676 BOND = 22188.0387 ANGLE = 58164.7067 DIHED = 77467.4092 1-4 NB = 25711.7183 1-4 EEL = 341188.8967 VDWAALS = 217103.1575 EELEC = -2801835.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 63026.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527149.3168 EKtot = 532383.0073 EPtot = -2059532.3242 BOND = 22186.4219 ANGLE = 58710.6406 DIHED = 77467.8671 1-4 NB = 25675.5216 1-4 EEL = 341341.3939 VDWAALS = 217788.2068 EELEC = -2802702.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 63027.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527152.9038 EKtot = 532808.5653 EPtot = -2059961.4691 BOND = 22512.3651 ANGLE = 58619.4490 DIHED = 77356.5210 1-4 NB = 25702.8014 1-4 EEL = 341007.6778 VDWAALS = 217052.8173 EELEC = -2802213.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 63028.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527154.9269 EKtot = 533522.1928 EPtot = -2060677.1198 BOND = 21996.7603 ANGLE = 58639.4955 DIHED = 77287.0566 1-4 NB = 25728.3413 1-4 EEL = 341216.0138 VDWAALS = 217042.0100 EELEC = -2802586.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 63029.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527153.0004 EKtot = 532305.2897 EPtot = -2059458.2901 BOND = 22228.0568 ANGLE = 58261.7929 DIHED = 77450.3318 1-4 NB = 25677.7150 1-4 EEL = 340945.0287 VDWAALS = 216945.4239 EELEC = -2800966.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 63030.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527160.4153 EKtot = 533591.9857 EPtot = -2060752.4010 BOND = 22140.8792 ANGLE = 58670.4091 DIHED = 77461.7063 1-4 NB = 25544.2807 1-4 EEL = 341178.9464 VDWAALS = 217990.2944 EELEC = -2803738.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 63031.000 TEMP(K) = 347.68 PRESS = 0.0 Etot = -1527156.8589 EKtot = 531856.4444 EPtot = -2059013.3033 BOND = 22150.5013 ANGLE = 58461.9440 DIHED = 77487.2863 1-4 NB = 25732.0333 1-4 EEL = 341405.0201 VDWAALS = 217500.5806 EELEC = -2801750.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 63032.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527146.8128 EKtot = 532503.4920 EPtot = -2059650.3048 BOND = 22276.0261 ANGLE = 58732.4778 DIHED = 77252.0153 1-4 NB = 25548.6026 1-4 EEL = 341045.2355 VDWAALS = 217248.0839 EELEC = -2801752.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 63033.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527157.0125 EKtot = 532185.7168 EPtot = -2059342.7293 BOND = 22339.7063 ANGLE = 58084.1747 DIHED = 77508.8711 1-4 NB = 25554.0662 1-4 EEL = 340837.8331 VDWAALS = 216618.9947 EELEC = -2800286.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 63034.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527150.8946 EKtot = 531936.7614 EPtot = -2059087.6560 BOND = 22278.6303 ANGLE = 58577.3646 DIHED = 77454.3748 1-4 NB = 25610.3774 1-4 EEL = 340899.3451 VDWAALS = 216976.3785 EELEC = -2800884.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 63035.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527149.8598 EKtot = 532360.0129 EPtot = -2059509.8727 BOND = 22123.0083 ANGLE = 58585.8638 DIHED = 77370.5267 1-4 NB = 25655.4520 1-4 EEL = 341150.0243 VDWAALS = 216210.3977 EELEC = -2800605.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 63036.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527152.0989 EKtot = 532584.5432 EPtot = -2059736.6421 BOND = 22209.8980 ANGLE = 58701.1833 DIHED = 77475.4110 1-4 NB = 25535.6584 1-4 EEL = 340948.5812 VDWAALS = 217525.1192 EELEC = -2802132.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 63037.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527155.2208 EKtot = 532935.6574 EPtot = -2060090.8782 BOND = 22022.5353 ANGLE = 58542.8038 DIHED = 77174.0963 1-4 NB = 25662.9247 1-4 EEL = 341114.0390 VDWAALS = 217372.2933 EELEC = -2801979.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 63038.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527157.1512 EKtot = 533336.0282 EPtot = -2060493.1794 BOND = 22058.1020 ANGLE = 58513.7209 DIHED = 77507.3491 1-4 NB = 25587.9504 1-4 EEL = 340944.0796 VDWAALS = 217808.2559 EELEC = -2802912.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 63039.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527154.6553 EKtot = 532437.2449 EPtot = -2059591.9002 BOND = 21868.4946 ANGLE = 58376.1005 DIHED = 77450.9340 1-4 NB = 25631.7369 1-4 EEL = 341254.1764 VDWAALS = 216420.0145 EELEC = -2800593.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 63040.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527158.2937 EKtot = 533782.0754 EPtot = -2060940.3691 BOND = 22022.6470 ANGLE = 58286.5302 DIHED = 77378.8950 1-4 NB = 25682.8844 1-4 EEL = 341130.3491 VDWAALS = 217148.6784 EELEC = -2802590.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 63041.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527154.6676 EKtot = 532570.2270 EPtot = -2059724.8946 BOND = 22039.4064 ANGLE = 58879.2686 DIHED = 77401.4667 1-4 NB = 25716.2478 1-4 EEL = 341131.0859 VDWAALS = 216885.0475 EELEC = -2801777.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 63042.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527154.7955 EKtot = 533678.9618 EPtot = -2060833.7573 BOND = 21944.9224 ANGLE = 58468.3018 DIHED = 77485.6022 1-4 NB = 25821.2006 1-4 EEL = 341559.5875 VDWAALS = 216908.0846 EELEC = -2803021.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 63043.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527152.0211 EKtot = 533125.8139 EPtot = -2060277.8350 BOND = 22104.5715 ANGLE = 58513.3455 DIHED = 77513.1084 1-4 NB = 25633.6642 1-4 EEL = 340936.8417 VDWAALS = 216987.7055 EELEC = -2801967.0717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 63044.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527152.6115 EKtot = 532202.9284 EPtot = -2059355.5399 BOND = 22076.0591 ANGLE = 58550.5745 DIHED = 77298.4030 1-4 NB = 25600.0973 1-4 EEL = 341032.9208 VDWAALS = 216491.1122 EELEC = -2800404.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 63045.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527150.9242 EKtot = 532681.3411 EPtot = -2059832.2654 BOND = 21941.7249 ANGLE = 58561.1644 DIHED = 77465.0866 1-4 NB = 25661.9164 1-4 EEL = 341384.0313 VDWAALS = 216623.8886 EELEC = -2801470.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 63046.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527152.7999 EKtot = 532552.1670 EPtot = -2059704.9670 BOND = 22150.0721 ANGLE = 58484.1564 DIHED = 77334.9794 1-4 NB = 25641.8545 1-4 EEL = 341165.2383 VDWAALS = 218332.9219 EELEC = -2802814.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 63047.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1527151.9846 EKtot = 533948.2737 EPtot = -2061100.2583 BOND = 22033.3840 ANGLE = 58665.8898 DIHED = 77519.6399 1-4 NB = 25735.8675 1-4 EEL = 341123.8016 VDWAALS = 217614.9282 EELEC = -2803793.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 63048.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527151.2445 EKtot = 532534.7645 EPtot = -2059686.0090 BOND = 21834.0631 ANGLE = 58628.0035 DIHED = 77273.7869 1-4 NB = 25661.3440 1-4 EEL = 341077.8317 VDWAALS = 217474.0393 EELEC = -2801635.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 63049.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527152.4745 EKtot = 532791.0160 EPtot = -2059943.4905 BOND = 21883.0481 ANGLE = 58608.3792 DIHED = 77275.0653 1-4 NB = 25677.1075 1-4 EEL = 341284.1663 VDWAALS = 216502.3497 EELEC = -2801173.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 63050.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527149.7513 EKtot = 533000.1592 EPtot = -2060149.9105 BOND = 21965.9832 ANGLE = 58576.2702 DIHED = 77292.0032 1-4 NB = 25647.3478 1-4 EEL = 341343.1204 VDWAALS = 216926.3616 EELEC = -2801900.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 63051.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527151.9008 EKtot = 533093.4798 EPtot = -2060245.3806 BOND = 21897.8959 ANGLE = 58638.0068 DIHED = 77346.5842 1-4 NB = 25597.8084 1-4 EEL = 340853.1979 VDWAALS = 217817.0829 EELEC = -2802395.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 63052.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527150.6535 EKtot = 532377.0212 EPtot = -2059527.6748 BOND = 21941.9815 ANGLE = 58582.8130 DIHED = 77612.8268 1-4 NB = 25715.1798 1-4 EEL = 341420.4123 VDWAALS = 218756.7882 EELEC = -2803557.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 63053.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527156.9337 EKtot = 532882.0334 EPtot = -2060038.9670 BOND = 22024.2145 ANGLE = 58544.3859 DIHED = 77298.0100 1-4 NB = 25594.5444 1-4 EEL = 341069.8062 VDWAALS = 217465.6689 EELEC = -2802035.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 63054.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527155.7665 EKtot = 533613.9649 EPtot = -2060769.7314 BOND = 22125.5206 ANGLE = 58451.8629 DIHED = 77364.1677 1-4 NB = 25618.6845 1-4 EEL = 341148.0931 VDWAALS = 216695.4539 EELEC = -2802173.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 63055.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527156.7211 EKtot = 533393.2233 EPtot = -2060549.9444 BOND = 21889.0712 ANGLE = 58300.2836 DIHED = 77466.6113 1-4 NB = 25608.6480 1-4 EEL = 341259.1697 VDWAALS = 217286.3236 EELEC = -2802360.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 63056.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527155.2194 EKtot = 532647.5227 EPtot = -2059802.7421 BOND = 21632.3109 ANGLE = 58572.4356 DIHED = 77392.7623 1-4 NB = 25765.6495 1-4 EEL = 341227.1937 VDWAALS = 216599.6918 EELEC = -2800992.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 63057.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527151.4193 EKtot = 532774.8241 EPtot = -2059926.2433 BOND = 22290.7928 ANGLE = 58277.7698 DIHED = 77422.5372 1-4 NB = 25625.5156 1-4 EEL = 341161.3257 VDWAALS = 216167.5263 EELEC = -2800871.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 63058.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527146.0535 EKtot = 532977.7144 EPtot = -2060123.7679 BOND = 22023.0855 ANGLE = 58308.5154 DIHED = 77527.7637 1-4 NB = 25567.2467 1-4 EEL = 341154.5030 VDWAALS = 216575.9375 EELEC = -2801280.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 63059.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527149.8823 EKtot = 531822.4202 EPtot = -2058972.3025 BOND = 22006.9259 ANGLE = 58524.5831 DIHED = 77482.5450 1-4 NB = 25754.8589 1-4 EEL = 341140.8261 VDWAALS = 216992.9270 EELEC = -2800874.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 63060.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527152.8864 EKtot = 532645.7301 EPtot = -2059798.6165 BOND = 22096.3331 ANGLE = 58345.1859 DIHED = 77553.8771 1-4 NB = 25615.0741 1-4 EEL = 341114.8975 VDWAALS = 216948.3212 EELEC = -2801472.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 63061.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527155.9431 EKtot = 532507.2568 EPtot = -2059663.1998 BOND = 22144.5077 ANGLE = 58347.9726 DIHED = 77577.6503 1-4 NB = 25630.6987 1-4 EEL = 341253.8968 VDWAALS = 217881.2764 EELEC = -2802499.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 63062.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527155.9791 EKtot = 532726.0691 EPtot = -2059882.0482 BOND = 22278.6596 ANGLE = 58332.4699 DIHED = 77601.5577 1-4 NB = 25591.3861 1-4 EEL = 341170.2901 VDWAALS = 217508.7468 EELEC = -2802365.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 63063.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527159.7722 EKtot = 532913.3511 EPtot = -2060073.1233 BOND = 22088.3125 ANGLE = 58316.3472 DIHED = 77413.5878 1-4 NB = 25590.7198 1-4 EEL = 340934.1596 VDWAALS = 216957.1977 EELEC = -2801373.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 63064.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527149.9012 EKtot = 533169.2186 EPtot = -2060319.1197 BOND = 22066.0092 ANGLE = 58519.4349 DIHED = 77522.6364 1-4 NB = 25753.6149 1-4 EEL = 341368.9857 VDWAALS = 216844.1766 EELEC = -2802393.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 63065.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527153.8015 EKtot = 532390.4356 EPtot = -2059544.2371 BOND = 21879.2987 ANGLE = 58414.4320 DIHED = 77476.2543 1-4 NB = 25631.1646 1-4 EEL = 341378.8045 VDWAALS = 217280.5535 EELEC = -2801604.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 63066.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527154.1565 EKtot = 532789.6530 EPtot = -2059943.8095 BOND = 22010.8244 ANGLE = 58310.4100 DIHED = 77744.1182 1-4 NB = 25754.7620 1-4 EEL = 341466.5056 VDWAALS = 217390.2023 EELEC = -2802620.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 63067.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527150.9261 EKtot = 532768.0349 EPtot = -2059918.9610 BOND = 22128.7435 ANGLE = 58544.7431 DIHED = 77509.5713 1-4 NB = 25597.3733 1-4 EEL = 340717.6162 VDWAALS = 217477.9958 EELEC = -2801895.0042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 63068.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527147.1456 EKtot = 532585.8869 EPtot = -2059733.0326 BOND = 22053.0251 ANGLE = 58444.5044 DIHED = 77635.4601 1-4 NB = 25719.4141 1-4 EEL = 341134.9200 VDWAALS = 217083.6397 EELEC = -2801803.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 63069.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527152.1891 EKtot = 532608.4939 EPtot = -2059760.6830 BOND = 22015.8989 ANGLE = 58221.0468 DIHED = 77394.9925 1-4 NB = 25726.8805 1-4 EEL = 341528.7331 VDWAALS = 216213.7633 EELEC = -2800861.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 63070.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527163.9451 EKtot = 532490.5863 EPtot = -2059654.5313 BOND = 21889.6570 ANGLE = 58465.4986 DIHED = 77569.8449 1-4 NB = 25712.4291 1-4 EEL = 341049.6412 VDWAALS = 218406.0804 EELEC = -2802747.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 63071.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527156.0936 EKtot = 532994.5759 EPtot = -2060150.6695 BOND = 21902.9299 ANGLE = 58487.5860 DIHED = 77426.8715 1-4 NB = 25718.0953 1-4 EEL = 341003.1365 VDWAALS = 217235.4074 EELEC = -2801924.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 63072.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527148.1240 EKtot = 532533.5277 EPtot = -2059681.6517 BOND = 22057.8507 ANGLE = 58939.8909 DIHED = 77669.3990 1-4 NB = 25609.8596 1-4 EEL = 341110.0000 VDWAALS = 216638.6007 EELEC = -2801707.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 63073.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527151.4756 EKtot = 532484.9360 EPtot = -2059636.4116 BOND = 22108.1107 ANGLE = 58842.6495 DIHED = 77259.6045 1-4 NB = 25749.0145 1-4 EEL = 341273.8183 VDWAALS = 216544.8581 EELEC = -2801414.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 63074.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527152.3178 EKtot = 532283.8237 EPtot = -2059436.1415 BOND = 21960.6876 ANGLE = 58974.2761 DIHED = 77505.1250 1-4 NB = 25678.4794 1-4 EEL = 341212.4098 VDWAALS = 218220.1099 EELEC = -2802987.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 63075.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527152.2350 EKtot = 532458.3397 EPtot = -2059610.5747 BOND = 22079.0558 ANGLE = 58281.2793 DIHED = 77365.8214 1-4 NB = 25631.9083 1-4 EEL = 340841.5077 VDWAALS = 216940.1249 EELEC = -2800750.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 63076.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527153.2795 EKtot = 532647.1808 EPtot = -2059800.4603 BOND = 21942.4555 ANGLE = 58361.2724 DIHED = 77512.1603 1-4 NB = 25477.3623 1-4 EEL = 341075.3775 VDWAALS = 216139.4613 EELEC = -2800308.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 63077.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527160.2941 EKtot = 532994.7254 EPtot = -2060155.0195 BOND = 21991.6579 ANGLE = 58430.2007 DIHED = 77279.9839 1-4 NB = 25609.4380 1-4 EEL = 341059.3677 VDWAALS = 218003.2756 EELEC = -2802528.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 63078.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527154.5561 EKtot = 533548.5016 EPtot = -2060703.0576 BOND = 21925.0596 ANGLE = 58423.1354 DIHED = 77501.2095 1-4 NB = 25608.3569 1-4 EEL = 341121.1479 VDWAALS = 218114.5444 EELEC = -2803396.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 63079.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527149.6162 EKtot = 532987.1782 EPtot = -2060136.7943 BOND = 22058.1207 ANGLE = 58442.2738 DIHED = 77393.6256 1-4 NB = 25566.0043 1-4 EEL = 341216.7892 VDWAALS = 216617.4905 EELEC = -2801431.0984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 63080.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527153.5555 EKtot = 532449.5978 EPtot = -2059603.1533 BOND = 21978.1626 ANGLE = 58151.3373 DIHED = 77401.6483 1-4 NB = 25789.4209 1-4 EEL = 341262.4412 VDWAALS = 216455.4891 EELEC = -2800641.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 63081.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527154.5710 EKtot = 532535.2485 EPtot = -2059689.8195 BOND = 21898.2302 ANGLE = 58452.2042 DIHED = 77518.3167 1-4 NB = 25725.8988 1-4 EEL = 341195.1790 VDWAALS = 216867.3262 EELEC = -2801346.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 63082.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527154.7890 EKtot = 532936.4706 EPtot = -2060091.2596 BOND = 21993.1221 ANGLE = 58591.1530 DIHED = 77224.6450 1-4 NB = 25654.6669 1-4 EEL = 341348.7954 VDWAALS = 216211.7767 EELEC = -2801115.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 63083.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527151.9290 EKtot = 533112.9987 EPtot = -2060264.9277 BOND = 21997.3116 ANGLE = 58430.0642 DIHED = 77450.0782 1-4 NB = 25786.9468 1-4 EEL = 341174.7427 VDWAALS = 217342.0834 EELEC = -2802446.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 63084.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527148.9763 EKtot = 532567.0153 EPtot = -2059715.9916 BOND = 22044.0208 ANGLE = 58439.4108 DIHED = 77363.2141 1-4 NB = 25716.0109 1-4 EEL = 341353.2271 VDWAALS = 217211.6921 EELEC = -2801843.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 63085.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527150.7390 EKtot = 533104.5800 EPtot = -2060255.3191 BOND = 22136.1360 ANGLE = 58414.5097 DIHED = 77341.8800 1-4 NB = 25698.6451 1-4 EEL = 341385.4787 VDWAALS = 216385.7949 EELEC = -2801617.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 63086.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527154.0066 EKtot = 532610.6695 EPtot = -2059764.6761 BOND = 22009.9758 ANGLE = 58539.7753 DIHED = 77421.7204 1-4 NB = 25668.9706 1-4 EEL = 341038.4746 VDWAALS = 217224.3772 EELEC = -2801667.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 63087.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527149.0924 EKtot = 531933.4177 EPtot = -2059082.5101 BOND = 21985.5318 ANGLE = 58663.7811 DIHED = 77372.3785 1-4 NB = 25628.6389 1-4 EEL = 341093.0800 VDWAALS = 216804.8873 EELEC = -2800630.8076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 63088.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1527155.2672 EKtot = 534291.1761 EPtot = -2061446.4433 BOND = 21844.7911 ANGLE = 58190.3766 DIHED = 77134.8201 1-4 NB = 25609.6281 1-4 EEL = 341352.1970 VDWAALS = 218219.2739 EELEC = -2803797.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 63089.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527150.8359 EKtot = 532170.1345 EPtot = -2059320.9704 BOND = 22103.4459 ANGLE = 58454.2852 DIHED = 77368.2604 1-4 NB = 25583.7868 1-4 EEL = 341225.0801 VDWAALS = 217386.0957 EELEC = -2801441.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 63090.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527154.2174 EKtot = 532506.2688 EPtot = -2059660.4862 BOND = 22007.8028 ANGLE = 58295.9918 DIHED = 77348.6188 1-4 NB = 25666.4456 1-4 EEL = 341353.3885 VDWAALS = 216529.7261 EELEC = -2800862.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 63091.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527152.9809 EKtot = 532913.2357 EPtot = -2060066.2165 BOND = 22042.9984 ANGLE = 58188.7400 DIHED = 77482.2733 1-4 NB = 25777.7925 1-4 EEL = 341273.6385 VDWAALS = 215960.8858 EELEC = -2800792.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 63092.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527151.9433 EKtot = 532526.9817 EPtot = -2059678.9250 BOND = 22003.4112 ANGLE = 58645.2587 DIHED = 77331.2118 1-4 NB = 25601.6665 1-4 EEL = 341280.3657 VDWAALS = 216609.0063 EELEC = -2801149.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 63093.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527156.0745 EKtot = 533373.5680 EPtot = -2060529.6426 BOND = 21905.3593 ANGLE = 58273.0163 DIHED = 77361.9708 1-4 NB = 25664.8331 1-4 EEL = 341289.3225 VDWAALS = 217117.0509 EELEC = -2802141.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 63094.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527153.4932 EKtot = 532819.3792 EPtot = -2059972.8723 BOND = 22145.1683 ANGLE = 58248.4608 DIHED = 77416.5613 1-4 NB = 25501.3764 1-4 EEL = 341378.3608 VDWAALS = 217956.9804 EELEC = -2802619.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 63095.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527150.3662 EKtot = 533519.6594 EPtot = -2060670.0256 BOND = 22013.8799 ANGLE = 58045.6518 DIHED = 77236.7458 1-4 NB = 25514.2423 1-4 EEL = 341241.1994 VDWAALS = 216069.5048 EELEC = -2800791.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 63096.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527151.3745 EKtot = 532758.9027 EPtot = -2059910.2772 BOND = 21861.6621 ANGLE = 58571.7366 DIHED = 77454.3954 1-4 NB = 25674.4589 1-4 EEL = 341285.6597 VDWAALS = 216981.2506 EELEC = -2801739.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 63097.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527152.6358 EKtot = 532070.1223 EPtot = -2059222.7581 BOND = 22016.4441 ANGLE = 58194.3179 DIHED = 77387.5609 1-4 NB = 25649.1315 1-4 EEL = 341323.6777 VDWAALS = 217510.8734 EELEC = -2801304.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 63098.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527155.1358 EKtot = 532830.4593 EPtot = -2059985.5951 BOND = 21780.0716 ANGLE = 58170.3857 DIHED = 77479.2122 1-4 NB = 25714.6792 1-4 EEL = 341423.9780 VDWAALS = 216090.8646 EELEC = -2800644.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 63099.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527150.3784 EKtot = 532076.1575 EPtot = -2059226.5358 BOND = 22138.1714 ANGLE = 58625.8183 DIHED = 77349.5259 1-4 NB = 25576.3362 1-4 EEL = 341268.3267 VDWAALS = 217050.0277 EELEC = -2801234.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 63100.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527153.8421 EKtot = 532265.2031 EPtot = -2059419.0452 BOND = 22001.8228 ANGLE = 58574.4554 DIHED = 77503.0795 1-4 NB = 25710.0393 1-4 EEL = 341148.6778 VDWAALS = 217461.1797 EELEC = -2801818.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 63101.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527150.0593 EKtot = 533154.6154 EPtot = -2060304.6746 BOND = 22137.6255 ANGLE = 58517.6076 DIHED = 77392.3055 1-4 NB = 25681.6311 1-4 EEL = 341355.6052 VDWAALS = 218397.7726 EELEC = -2803787.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 63102.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527151.4559 EKtot = 532747.7904 EPtot = -2059899.2464 BOND = 22039.1914 ANGLE = 58661.7770 DIHED = 77374.0446 1-4 NB = 25723.6041 1-4 EEL = 341301.6599 VDWAALS = 217876.1601 EELEC = -2802875.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 63103.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527155.1671 EKtot = 532044.9511 EPtot = -2059200.1182 BOND = 22010.1139 ANGLE = 58517.6854 DIHED = 77332.8059 1-4 NB = 25740.8522 1-4 EEL = 341317.7763 VDWAALS = 217102.1409 EELEC = -2801221.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 63104.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527151.8062 EKtot = 532456.3251 EPtot = -2059608.1313 BOND = 22288.3257 ANGLE = 58251.2697 DIHED = 77659.5214 1-4 NB = 25678.9210 1-4 EEL = 341518.0942 VDWAALS = 217320.1356 EELEC = -2802324.3989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 63105.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527151.9421 EKtot = 532464.3995 EPtot = -2059616.3416 BOND = 21987.2202 ANGLE = 58651.9003 DIHED = 77444.0839 1-4 NB = 25737.5129 1-4 EEL = 341537.5501 VDWAALS = 216690.4025 EELEC = -2801665.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 63106.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527153.9403 EKtot = 533273.7301 EPtot = -2060427.6704 BOND = 22095.2512 ANGLE = 58539.9244 DIHED = 77147.3918 1-4 NB = 25763.6299 1-4 EEL = 341377.5996 VDWAALS = 217512.6170 EELEC = -2802864.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 63107.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527156.5232 EKtot = 533284.8855 EPtot = -2060441.4087 BOND = 22044.4816 ANGLE = 58642.5051 DIHED = 77313.3756 1-4 NB = 25677.1932 1-4 EEL = 341383.6138 VDWAALS = 217752.1297 EELEC = -2803254.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 63108.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527154.1904 EKtot = 532767.5736 EPtot = -2059921.7640 BOND = 22081.8002 ANGLE = 58416.2734 DIHED = 77441.3240 1-4 NB = 25707.0498 1-4 EEL = 341392.1618 VDWAALS = 217480.7885 EELEC = -2802441.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 63109.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527146.0274 EKtot = 532814.4519 EPtot = -2059960.4793 BOND = 21905.9674 ANGLE = 58744.5258 DIHED = 77173.6092 1-4 NB = 25718.1983 1-4 EEL = 341162.8155 VDWAALS = 217505.7109 EELEC = -2802171.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 63110.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527146.8785 EKtot = 533982.9597 EPtot = -2061129.8382 BOND = 22204.4231 ANGLE = 58321.7100 DIHED = 77349.7194 1-4 NB = 25644.4411 1-4 EEL = 341041.9559 VDWAALS = 216084.9847 EELEC = -2801777.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 63111.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527145.3480 EKtot = 532589.9044 EPtot = -2059735.2523 BOND = 22093.0111 ANGLE = 58378.0391 DIHED = 77370.6103 1-4 NB = 25617.2068 1-4 EEL = 341316.2645 VDWAALS = 218245.9329 EELEC = -2802756.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 63112.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527149.0854 EKtot = 532500.7007 EPtot = -2059649.7862 BOND = 21809.6850 ANGLE = 58410.6701 DIHED = 77417.6636 1-4 NB = 25641.3313 1-4 EEL = 341169.2317 VDWAALS = 217713.9687 EELEC = -2801812.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 63113.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527151.7355 EKtot = 533286.8781 EPtot = -2060438.6136 BOND = 21975.0077 ANGLE = 58462.3113 DIHED = 77537.6792 1-4 NB = 25689.7226 1-4 EEL = 341128.7359 VDWAALS = 216795.1405 EELEC = -2802027.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 63114.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527155.3918 EKtot = 533266.2527 EPtot = -2060421.6445 BOND = 21936.1062 ANGLE = 58318.3433 DIHED = 77214.4213 1-4 NB = 25712.5802 1-4 EEL = 341224.1724 VDWAALS = 217698.1022 EELEC = -2802525.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 63115.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527152.9089 EKtot = 532693.0910 EPtot = -2059846.0000 BOND = 22022.8440 ANGLE = 58716.5654 DIHED = 77374.6521 1-4 NB = 25634.0274 1-4 EEL = 341069.2188 VDWAALS = 216378.2278 EELEC = -2801041.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 63116.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527159.8506 EKtot = 532775.7058 EPtot = -2059935.5564 BOND = 21651.4482 ANGLE = 58480.3422 DIHED = 77478.1421 1-4 NB = 25690.7914 1-4 EEL = 341398.4903 VDWAALS = 217276.2115 EELEC = -2801910.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 63117.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527143.0800 EKtot = 532746.0503 EPtot = -2059889.1304 BOND = 22004.7770 ANGLE = 58483.5414 DIHED = 77472.6484 1-4 NB = 25499.5172 1-4 EEL = 341189.9413 VDWAALS = 218272.3433 EELEC = -2802811.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 63118.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527148.7487 EKtot = 532611.5438 EPtot = -2059760.2926 BOND = 22043.6075 ANGLE = 58289.7024 DIHED = 77386.1102 1-4 NB = 25688.2978 1-4 EEL = 341401.6865 VDWAALS = 217220.2061 EELEC = -2801789.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 63119.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527145.3595 EKtot = 532591.9449 EPtot = -2059737.3044 BOND = 22032.3285 ANGLE = 58275.5122 DIHED = 77171.5614 1-4 NB = 25639.7314 1-4 EEL = 341212.3106 VDWAALS = 217470.5407 EELEC = -2801539.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 63120.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527149.5545 EKtot = 532761.3071 EPtot = -2059910.8616 BOND = 22047.1945 ANGLE = 58225.4977 DIHED = 77263.6535 1-4 NB = 25752.2698 1-4 EEL = 341421.1826 VDWAALS = 216146.7368 EELEC = -2800767.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 63121.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527156.2300 EKtot = 532905.8072 EPtot = -2060062.0372 BOND = 21861.8920 ANGLE = 58315.7671 DIHED = 77428.3755 1-4 NB = 25720.6875 1-4 EEL = 341331.2340 VDWAALS = 216171.6838 EELEC = -2800891.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 63122.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527155.5197 EKtot = 533309.2880 EPtot = -2060464.8077 BOND = 21906.0343 ANGLE = 58264.2375 DIHED = 77360.6624 1-4 NB = 25679.5842 1-4 EEL = 341283.7775 VDWAALS = 218272.2162 EELEC = -2803231.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 63123.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527156.9614 EKtot = 532754.3902 EPtot = -2059911.3516 BOND = 21848.3363 ANGLE = 58191.6369 DIHED = 77536.2493 1-4 NB = 25626.9751 1-4 EEL = 341187.4072 VDWAALS = 216407.4467 EELEC = -2800709.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 63124.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527152.3493 EKtot = 532000.5238 EPtot = -2059152.8731 BOND = 21797.9347 ANGLE = 58333.2532 DIHED = 77671.9198 1-4 NB = 25646.2450 1-4 EEL = 341339.1024 VDWAALS = 215827.8933 EELEC = -2799769.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 63125.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527154.9055 EKtot = 533372.8171 EPtot = -2060527.7226 BOND = 22104.2350 ANGLE = 58204.4180 DIHED = 77405.6655 1-4 NB = 25676.3590 1-4 EEL = 341324.9318 VDWAALS = 218571.1554 EELEC = -2803814.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 63126.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527153.4642 EKtot = 532155.5132 EPtot = -2059308.9775 BOND = 21934.3788 ANGLE = 58259.0419 DIHED = 77477.2661 1-4 NB = 25690.1163 1-4 EEL = 341448.1819 VDWAALS = 218548.5230 EELEC = -2802666.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 63127.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527155.4382 EKtot = 533461.8765 EPtot = -2060617.3147 BOND = 21936.5547 ANGLE = 58203.7686 DIHED = 77577.9847 1-4 NB = 25599.7262 1-4 EEL = 341351.6998 VDWAALS = 215607.0015 EELEC = -2800894.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 63128.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527149.4353 EKtot = 532807.2578 EPtot = -2059956.6931 BOND = 22103.1146 ANGLE = 58502.5648 DIHED = 77530.1332 1-4 NB = 25642.4184 1-4 EEL = 341116.7705 VDWAALS = 216920.2019 EELEC = -2801771.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 63129.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527154.1226 EKtot = 532597.9326 EPtot = -2059752.0552 BOND = 21949.4030 ANGLE = 58143.8713 DIHED = 77505.0051 1-4 NB = 25696.1086 1-4 EEL = 341410.9281 VDWAALS = 217340.3889 EELEC = -2801797.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 63130.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527155.4935 EKtot = 532606.9803 EPtot = -2059762.4738 BOND = 22076.4925 ANGLE = 58127.9973 DIHED = 77342.2457 1-4 NB = 25786.0277 1-4 EEL = 341327.9267 VDWAALS = 217631.0329 EELEC = -2802054.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 63131.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527155.8526 EKtot = 532766.9208 EPtot = -2059922.7735 BOND = 21940.8708 ANGLE = 58489.4947 DIHED = 77529.3197 1-4 NB = 25711.4564 1-4 EEL = 341446.9236 VDWAALS = 217383.0665 EELEC = -2802423.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 63132.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527158.7663 EKtot = 532746.2041 EPtot = -2059904.9705 BOND = 21904.2976 ANGLE = 58440.8286 DIHED = 77537.1463 1-4 NB = 25613.9113 1-4 EEL = 341499.2962 VDWAALS = 217672.8847 EELEC = -2802573.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 63133.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527153.4811 EKtot = 532850.0898 EPtot = -2060003.5709 BOND = 22069.1494 ANGLE = 58250.8162 DIHED = 77301.6622 1-4 NB = 25761.6228 1-4 EEL = 341627.5010 VDWAALS = 217938.7582 EELEC = -2802953.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 63134.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527152.3021 EKtot = 532565.7631 EPtot = -2059718.0652 BOND = 21825.1040 ANGLE = 58831.2975 DIHED = 77686.2979 1-4 NB = 25694.6882 1-4 EEL = 341132.9871 VDWAALS = 217509.6992 EELEC = -2802398.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 63135.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527156.0992 EKtot = 533063.0693 EPtot = -2060219.1685 BOND = 21744.8838 ANGLE = 58797.8832 DIHED = 77420.9724 1-4 NB = 25814.9838 1-4 EEL = 341034.1108 VDWAALS = 217639.1868 EELEC = -2802671.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 63136.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527148.7724 EKtot = 532253.7433 EPtot = -2059402.5157 BOND = 21918.9501 ANGLE = 58468.3196 DIHED = 77445.8820 1-4 NB = 25765.5164 1-4 EEL = 341368.9658 VDWAALS = 216282.2585 EELEC = -2800652.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 63137.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527150.1573 EKtot = 531898.9865 EPtot = -2059049.1438 BOND = 22134.2314 ANGLE = 58310.5502 DIHED = 77424.0085 1-4 NB = 25592.8774 1-4 EEL = 341266.3444 VDWAALS = 216907.9426 EELEC = -2800685.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 63138.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527158.8129 EKtot = 533717.3938 EPtot = -2060876.2067 BOND = 21913.6948 ANGLE = 58432.8063 DIHED = 77278.9971 1-4 NB = 25678.7452 1-4 EEL = 341292.7360 VDWAALS = 216753.2188 EELEC = -2802226.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 63139.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527143.5395 EKtot = 533064.6256 EPtot = -2060208.1651 BOND = 22156.0884 ANGLE = 58421.5197 DIHED = 77365.2601 1-4 NB = 25599.6263 1-4 EEL = 341199.7728 VDWAALS = 216920.8990 EELEC = -2801871.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 63140.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527151.8236 EKtot = 532703.5207 EPtot = -2059855.3444 BOND = 21884.5583 ANGLE = 58430.8448 DIHED = 77400.4547 1-4 NB = 25797.3710 1-4 EEL = 341295.0142 VDWAALS = 217115.4454 EELEC = -2801779.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 63141.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527151.7443 EKtot = 533722.2875 EPtot = -2060874.0318 BOND = 21930.5729 ANGLE = 58236.9586 DIHED = 77532.3856 1-4 NB = 25840.2191 1-4 EEL = 341296.4387 VDWAALS = 218369.7611 EELEC = -2804080.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 63142.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527151.4516 EKtot = 532553.2378 EPtot = -2059704.6895 BOND = 21927.6989 ANGLE = 58550.4343 DIHED = 77489.9733 1-4 NB = 25668.7103 1-4 EEL = 341183.3699 VDWAALS = 217770.7321 EELEC = -2802295.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 63143.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527152.5781 EKtot = 532740.1424 EPtot = -2059892.7205 BOND = 21839.8836 ANGLE = 58525.6499 DIHED = 77500.1565 1-4 NB = 25725.8624 1-4 EEL = 341300.1140 VDWAALS = 217725.8196 EELEC = -2802510.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 63144.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527154.8569 EKtot = 533619.9184 EPtot = -2060774.7753 BOND = 21907.8974 ANGLE = 58279.9388 DIHED = 77325.1941 1-4 NB = 25727.7091 1-4 EEL = 341411.9971 VDWAALS = 217679.6651 EELEC = -2803107.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 63145.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527150.1257 EKtot = 532696.3395 EPtot = -2059846.4652 BOND = 22023.2127 ANGLE = 58526.9825 DIHED = 77278.8330 1-4 NB = 25756.5465 1-4 EEL = 341256.4919 VDWAALS = 217297.3590 EELEC = -2801985.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 63146.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527150.8376 EKtot = 533203.0450 EPtot = -2060353.8826 BOND = 21893.0211 ANGLE = 58373.8798 DIHED = 77446.7265 1-4 NB = 25740.2413 1-4 EEL = 341388.5535 VDWAALS = 216735.0437 EELEC = -2801931.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 63147.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527153.9042 EKtot = 532551.2388 EPtot = -2059705.1430 BOND = 21904.4567 ANGLE = 58356.5569 DIHED = 77363.2448 1-4 NB = 25574.2784 1-4 EEL = 341157.6842 VDWAALS = 216364.7875 EELEC = -2800426.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 63148.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527158.0489 EKtot = 533518.6204 EPtot = -2060676.6693 BOND = 22052.3638 ANGLE = 58051.8873 DIHED = 77560.2580 1-4 NB = 25716.5709 1-4 EEL = 341386.6777 VDWAALS = 217062.4198 EELEC = -2802506.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 63149.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527153.1044 EKtot = 532569.3733 EPtot = -2059722.4777 BOND = 22002.8043 ANGLE = 58354.9172 DIHED = 77430.0457 1-4 NB = 25721.4137 1-4 EEL = 341316.8178 VDWAALS = 216395.8491 EELEC = -2800944.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 63150.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527153.2799 EKtot = 532834.5082 EPtot = -2059987.7881 BOND = 21886.9083 ANGLE = 58664.1921 DIHED = 77473.8759 1-4 NB = 25690.0486 1-4 EEL = 340973.2768 VDWAALS = 217312.9977 EELEC = -2801989.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 63151.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527156.1329 EKtot = 533038.0297 EPtot = -2060194.1626 BOND = 21768.7713 ANGLE = 58517.2409 DIHED = 77410.5839 1-4 NB = 25638.3432 1-4 EEL = 341121.8832 VDWAALS = 217017.0392 EELEC = -2801668.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 63152.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1527157.2459 EKtot = 533963.9927 EPtot = -2061121.2386 BOND = 21843.7190 ANGLE = 58488.8548 DIHED = 77377.2749 1-4 NB = 25638.1243 1-4 EEL = 341307.0275 VDWAALS = 218632.8832 EELEC = -2804409.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 63153.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527147.1709 EKtot = 531918.8661 EPtot = -2059066.0370 BOND = 22284.5042 ANGLE = 58581.5302 DIHED = 77293.0525 1-4 NB = 25642.8667 1-4 EEL = 341213.4675 VDWAALS = 216944.6861 EELEC = -2801026.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 63154.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527153.5937 EKtot = 532761.8487 EPtot = -2059915.4423 BOND = 22094.8391 ANGLE = 58747.3447 DIHED = 77333.4204 1-4 NB = 25687.6195 1-4 EEL = 341215.2779 VDWAALS = 216518.7293 EELEC = -2801512.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 63155.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527156.3808 EKtot = 533201.9297 EPtot = -2060358.3105 BOND = 21909.4565 ANGLE = 58349.1624 DIHED = 77175.5566 1-4 NB = 25773.0932 1-4 EEL = 341244.0592 VDWAALS = 217903.0401 EELEC = -2802712.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 63156.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527155.7750 EKtot = 533631.1315 EPtot = -2060786.9065 BOND = 22010.6045 ANGLE = 58409.5926 DIHED = 77353.9684 1-4 NB = 25762.6429 1-4 EEL = 341426.3046 VDWAALS = 217079.4287 EELEC = -2802829.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 63157.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527156.3071 EKtot = 532594.6011 EPtot = -2059750.9082 BOND = 22177.3533 ANGLE = 58191.1728 DIHED = 77189.9739 1-4 NB = 25743.3575 1-4 EEL = 341039.4921 VDWAALS = 216374.8372 EELEC = -2800467.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 63158.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527150.2659 EKtot = 532484.8619 EPtot = -2059635.1278 BOND = 22188.1772 ANGLE = 58435.8958 DIHED = 77511.4475 1-4 NB = 25534.5335 1-4 EEL = 341022.5896 VDWAALS = 215793.7736 EELEC = -2800121.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 63159.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527147.3263 EKtot = 532893.1092 EPtot = -2060040.4355 BOND = 22128.6359 ANGLE = 58719.1550 DIHED = 77533.4452 1-4 NB = 25670.3999 1-4 EEL = 341017.4284 VDWAALS = 217297.6505 EELEC = -2802407.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 63160.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527151.7752 EKtot = 532863.1879 EPtot = -2060014.9632 BOND = 22044.0807 ANGLE = 58312.0306 DIHED = 77311.3996 1-4 NB = 25803.8811 1-4 EEL = 341551.1528 VDWAALS = 218227.2777 EELEC = -2803264.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 63161.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527151.1773 EKtot = 532417.0648 EPtot = -2059568.2421 BOND = 22198.1502 ANGLE = 58135.5131 DIHED = 77575.7064 1-4 NB = 25582.0895 1-4 EEL = 340995.5878 VDWAALS = 217343.2255 EELEC = -2801398.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 63162.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527158.6048 EKtot = 533196.0300 EPtot = -2060354.6348 BOND = 21789.9452 ANGLE = 58038.0335 DIHED = 77317.0521 1-4 NB = 25677.6494 1-4 EEL = 341083.6223 VDWAALS = 218066.9833 EELEC = -2802327.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 63163.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527156.2113 EKtot = 532756.2078 EPtot = -2059912.4191 BOND = 22327.6683 ANGLE = 58303.9159 DIHED = 77475.5400 1-4 NB = 25512.8284 1-4 EEL = 340991.3794 VDWAALS = 218362.2866 EELEC = -2802886.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 63164.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527148.7518 EKtot = 533572.8554 EPtot = -2060721.6072 BOND = 22209.0866 ANGLE = 58524.4840 DIHED = 77405.9937 1-4 NB = 25580.7670 1-4 EEL = 341197.1113 VDWAALS = 217614.9985 EELEC = -2803254.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 63165.000 TEMP(K) = 349.29 PRESS = 0.0 Etot = -1527158.8874 EKtot = 534312.4723 EPtot = -2061471.3597 BOND = 22022.8283 ANGLE = 58240.1816 DIHED = 77455.5092 1-4 NB = 25732.1672 1-4 EEL = 341320.4965 VDWAALS = 216760.8218 EELEC = -2803003.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 63166.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527156.0678 EKtot = 533350.0470 EPtot = -2060506.1148 BOND = 22322.0416 ANGLE = 58070.4520 DIHED = 77252.2204 1-4 NB = 25642.7322 1-4 EEL = 341153.5590 VDWAALS = 217629.5072 EELEC = -2802576.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 63167.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527151.7947 EKtot = 532052.1741 EPtot = -2059203.9688 BOND = 22165.7763 ANGLE = 58390.4493 DIHED = 77416.9874 1-4 NB = 25709.2412 1-4 EEL = 341035.7867 VDWAALS = 216892.2893 EELEC = -2800814.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 63168.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527153.5675 EKtot = 533143.6088 EPtot = -2060297.1763 BOND = 22146.1362 ANGLE = 58004.9359 DIHED = 77378.9678 1-4 NB = 25706.1593 1-4 EEL = 341307.7804 VDWAALS = 216426.6135 EELEC = -2801267.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 63169.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527150.8464 EKtot = 533065.1647 EPtot = -2060216.0110 BOND = 21919.0889 ANGLE = 58251.4757 DIHED = 77284.0033 1-4 NB = 25708.9404 1-4 EEL = 341428.3442 VDWAALS = 217405.3400 EELEC = -2802213.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 63170.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527144.3911 EKtot = 532742.6658 EPtot = -2059887.0570 BOND = 22006.6572 ANGLE = 58803.1590 DIHED = 77374.6204 1-4 NB = 25554.7991 1-4 EEL = 341184.3839 VDWAALS = 215863.5208 EELEC = -2800674.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 63171.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527144.7683 EKtot = 532760.2546 EPtot = -2059905.0229 BOND = 22032.4224 ANGLE = 58348.2919 DIHED = 77298.5395 1-4 NB = 25658.9293 1-4 EEL = 341270.9422 VDWAALS = 216718.7250 EELEC = -2801232.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 63172.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527144.9661 EKtot = 533165.5773 EPtot = -2060310.5434 BOND = 22037.6769 ANGLE = 58386.6032 DIHED = 77138.8889 1-4 NB = 25699.1886 1-4 EEL = 341416.6639 VDWAALS = 217240.6765 EELEC = -2802230.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 63173.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527150.6645 EKtot = 532981.4962 EPtot = -2060132.1607 BOND = 22060.7916 ANGLE = 58375.6812 DIHED = 77347.9575 1-4 NB = 25672.1494 1-4 EEL = 341246.9368 VDWAALS = 217190.1685 EELEC = -2802025.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 63174.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527156.8402 EKtot = 533164.1092 EPtot = -2060320.9493 BOND = 21900.5696 ANGLE = 58359.8772 DIHED = 77155.5313 1-4 NB = 25776.4411 1-4 EEL = 341365.3841 VDWAALS = 217572.6741 EELEC = -2802451.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 63175.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527155.3832 EKtot = 533047.5545 EPtot = -2060202.9377 BOND = 22124.7457 ANGLE = 58370.8727 DIHED = 77633.1753 1-4 NB = 25672.7317 1-4 EEL = 341188.9910 VDWAALS = 216439.0468 EELEC = -2801632.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 63176.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527156.1344 EKtot = 533989.6363 EPtot = -2061145.7708 BOND = 21926.4515 ANGLE = 58386.0360 DIHED = 77244.2914 1-4 NB = 25711.5869 1-4 EEL = 341174.5664 VDWAALS = 216814.6991 EELEC = -2802403.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 63177.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527151.2460 EKtot = 532847.4066 EPtot = -2059998.6526 BOND = 21808.6319 ANGLE = 58435.1228 DIHED = 77632.3056 1-4 NB = 25618.1225 1-4 EEL = 341269.9106 VDWAALS = 216816.8625 EELEC = -2801579.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 63178.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527153.6068 EKtot = 532889.1433 EPtot = -2060042.7501 BOND = 22078.7220 ANGLE = 58331.0754 DIHED = 77399.7482 1-4 NB = 25552.2221 1-4 EEL = 340969.0941 VDWAALS = 217375.4379 EELEC = -2801749.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 63179.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527149.0936 EKtot = 531893.1681 EPtot = -2059042.2617 BOND = 22022.9259 ANGLE = 58504.8295 DIHED = 77390.8902 1-4 NB = 25657.6232 1-4 EEL = 341113.5188 VDWAALS = 216885.7671 EELEC = -2800617.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 63180.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527146.1481 EKtot = 532454.6912 EPtot = -2059600.8393 BOND = 21894.9096 ANGLE = 58290.9430 DIHED = 77262.1043 1-4 NB = 25566.4990 1-4 EEL = 341173.0992 VDWAALS = 217222.0852 EELEC = -2801010.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 63181.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527142.3630 EKtot = 532063.5657 EPtot = -2059205.9287 BOND = 22195.6750 ANGLE = 58565.2649 DIHED = 77424.3371 1-4 NB = 25588.2053 1-4 EEL = 341181.3212 VDWAALS = 215298.5505 EELEC = -2799459.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 63182.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527151.1824 EKtot = 533153.2962 EPtot = -2060304.4786 BOND = 21981.8379 ANGLE = 58394.8253 DIHED = 77316.8986 1-4 NB = 25685.9184 1-4 EEL = 341320.3161 VDWAALS = 216924.2498 EELEC = -2801928.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 63183.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527150.6559 EKtot = 532465.7980 EPtot = -2059616.4539 BOND = 21972.0612 ANGLE = 58475.3039 DIHED = 77409.4571 1-4 NB = 25616.6222 1-4 EEL = 341261.6397 VDWAALS = 217662.2997 EELEC = -2802013.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 63184.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527143.4824 EKtot = 532966.0839 EPtot = -2060109.5663 BOND = 21866.6181 ANGLE = 58441.8019 DIHED = 77483.0436 1-4 NB = 25784.8886 1-4 EEL = 341431.3433 VDWAALS = 217032.4886 EELEC = -2802149.7503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 63185.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1527149.2272 EKtot = 532123.6456 EPtot = -2059272.8728 BOND = 22325.5847 ANGLE = 58525.4849 DIHED = 77496.3165 1-4 NB = 25592.6192 1-4 EEL = 340969.7352 VDWAALS = 217767.7443 EELEC = -2801950.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 63186.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527150.5368 EKtot = 532836.9694 EPtot = -2059987.5062 BOND = 22053.0918 ANGLE = 58292.6660 DIHED = 77454.0548 1-4 NB = 25588.2116 1-4 EEL = 340984.9182 VDWAALS = 216074.8452 EELEC = -2800435.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 63187.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527146.7543 EKtot = 532626.8763 EPtot = -2059773.6306 BOND = 21868.1884 ANGLE = 58421.8080 DIHED = 77370.2631 1-4 NB = 25655.6578 1-4 EEL = 341145.4172 VDWAALS = 217273.9614 EELEC = -2801508.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 63188.000 TEMP(K) = 347.54 PRESS = 0.0 Etot = -1527145.4448 EKtot = 531643.7340 EPtot = -2058789.1788 BOND = 22104.6227 ANGLE = 58469.9806 DIHED = 77497.6332 1-4 NB = 25707.6460 1-4 EEL = 340940.8882 VDWAALS = 216167.4832 EELEC = -2799677.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 63189.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527151.8214 EKtot = 532779.5676 EPtot = -2059931.3890 BOND = 22077.9839 ANGLE = 58639.1674 DIHED = 77419.8753 1-4 NB = 25532.2297 1-4 EEL = 341478.9745 VDWAALS = 219061.0142 EELEC = -2804140.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 63190.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527151.3666 EKtot = 532821.6382 EPtot = -2059973.0049 BOND = 21886.7969 ANGLE = 58308.2715 DIHED = 77450.3985 1-4 NB = 25578.5801 1-4 EEL = 341197.8482 VDWAALS = 216464.4785 EELEC = -2800859.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 63191.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527150.6414 EKtot = 532589.7111 EPtot = -2059740.3525 BOND = 22158.7483 ANGLE = 58464.4245 DIHED = 77453.0356 1-4 NB = 25715.2198 1-4 EEL = 341118.8722 VDWAALS = 217380.8949 EELEC = -2802031.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 63192.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527153.2323 EKtot = 533424.2591 EPtot = -2060577.4914 BOND = 21974.1432 ANGLE = 58693.6221 DIHED = 77515.8813 1-4 NB = 25497.5065 1-4 EEL = 341175.3818 VDWAALS = 215868.8265 EELEC = -2801302.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 63193.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527150.1503 EKtot = 532744.0564 EPtot = -2059894.2067 BOND = 22110.3743 ANGLE = 58332.5123 DIHED = 77412.3814 1-4 NB = 25620.4711 1-4 EEL = 341454.5758 VDWAALS = 216317.1779 EELEC = -2801141.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 63194.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527147.5793 EKtot = 533641.7465 EPtot = -2060789.3258 BOND = 21904.4760 ANGLE = 58248.7179 DIHED = 77474.9701 1-4 NB = 25669.1848 1-4 EEL = 340819.1688 VDWAALS = 218074.8739 EELEC = -2802980.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 63195.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527147.7462 EKtot = 532834.8726 EPtot = -2059982.6188 BOND = 21743.5004 ANGLE = 58626.4778 DIHED = 77568.8616 1-4 NB = 25560.2073 1-4 EEL = 341149.8995 VDWAALS = 218370.7361 EELEC = -2803002.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 63196.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527154.8058 EKtot = 532946.4582 EPtot = -2060101.2640 BOND = 22126.6490 ANGLE = 58437.4004 DIHED = 77615.5665 1-4 NB = 25732.7106 1-4 EEL = 341208.8716 VDWAALS = 217900.3230 EELEC = -2803122.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 63197.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527155.5459 EKtot = 532951.4750 EPtot = -2060107.0210 BOND = 22068.2409 ANGLE = 58357.1624 DIHED = 77542.5150 1-4 NB = 25703.6773 1-4 EEL = 341156.1784 VDWAALS = 217601.3221 EELEC = -2802536.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 63198.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527159.0222 EKtot = 533164.4298 EPtot = -2060323.4520 BOND = 21911.0729 ANGLE = 58634.1924 DIHED = 77492.4333 1-4 NB = 25716.5739 1-4 EEL = 341122.8603 VDWAALS = 217817.5967 EELEC = -2803018.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 63199.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527149.2625 EKtot = 532338.4847 EPtot = -2059487.7471 BOND = 22094.8309 ANGLE = 58156.8589 DIHED = 77637.0098 1-4 NB = 25679.9127 1-4 EEL = 341194.2380 VDWAALS = 218179.2306 EELEC = -2802429.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 63200.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527146.3084 EKtot = 532729.7443 EPtot = -2059876.0527 BOND = 22192.0547 ANGLE = 58376.8264 DIHED = 77582.9769 1-4 NB = 25554.9436 1-4 EEL = 341124.4012 VDWAALS = 218655.6968 EELEC = -2803362.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 63201.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527153.1199 EKtot = 532950.8446 EPtot = -2060103.9645 BOND = 21942.6570 ANGLE = 58521.5119 DIHED = 77741.9227 1-4 NB = 25504.7897 1-4 EEL = 341226.7790 VDWAALS = 218938.3882 EELEC = -2803980.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 63202.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527144.6056 EKtot = 532355.2454 EPtot = -2059499.8511 BOND = 21840.9712 ANGLE = 58610.2873 DIHED = 77468.2707 1-4 NB = 25657.9107 1-4 EEL = 341104.4680 VDWAALS = 216396.7125 EELEC = -2800578.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 63203.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527145.4228 EKtot = 533062.8588 EPtot = -2060208.2816 BOND = 21940.3167 ANGLE = 58646.2034 DIHED = 77450.4857 1-4 NB = 25508.0406 1-4 EEL = 341191.1021 VDWAALS = 217953.3179 EELEC = -2802897.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 63204.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527145.9974 EKtot = 532664.0818 EPtot = -2059810.0792 BOND = 21867.4489 ANGLE = 58524.2748 DIHED = 77376.5086 1-4 NB = 25829.0881 1-4 EEL = 341245.7276 VDWAALS = 217463.2473 EELEC = -2802116.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 63205.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527152.1092 EKtot = 532845.7609 EPtot = -2059997.8701 BOND = 21964.9603 ANGLE = 58322.9946 DIHED = 77504.4698 1-4 NB = 25681.4733 1-4 EEL = 341146.2548 VDWAALS = 217031.4427 EELEC = -2801649.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 63206.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527143.8395 EKtot = 532174.3104 EPtot = -2059318.1499 BOND = 22044.6822 ANGLE = 58304.5145 DIHED = 77304.4575 1-4 NB = 25789.1883 1-4 EEL = 341240.4142 VDWAALS = 216427.7947 EELEC = -2800429.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 63207.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527150.1523 EKtot = 532604.7506 EPtot = -2059754.9029 BOND = 21905.9697 ANGLE = 58418.8169 DIHED = 77380.1993 1-4 NB = 25611.7923 1-4 EEL = 341298.1048 VDWAALS = 216528.3072 EELEC = -2800898.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 63208.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527152.5533 EKtot = 532439.0333 EPtot = -2059591.5866 BOND = 21989.6555 ANGLE = 58285.7931 DIHED = 77368.6840 1-4 NB = 25672.5769 1-4 EEL = 341101.1030 VDWAALS = 217538.7121 EELEC = -2801548.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 63209.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527149.9834 EKtot = 532259.9580 EPtot = -2059409.9414 BOND = 22054.4977 ANGLE = 58413.3141 DIHED = 77289.8775 1-4 NB = 25579.6609 1-4 EEL = 341058.3288 VDWAALS = 216556.4603 EELEC = -2800362.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 63210.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527150.6881 EKtot = 533554.9155 EPtot = -2060705.6036 BOND = 22103.4051 ANGLE = 58459.3830 DIHED = 77563.7572 1-4 NB = 25816.8553 1-4 EEL = 341057.0431 VDWAALS = 217392.9343 EELEC = -2803098.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 63211.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527145.2540 EKtot = 532354.4042 EPtot = -2059499.6581 BOND = 22000.8375 ANGLE = 58218.2281 DIHED = 77464.5122 1-4 NB = 25732.0611 1-4 EEL = 341363.4308 VDWAALS = 216880.6191 EELEC = -2801159.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 63212.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527148.7563 EKtot = 532666.7647 EPtot = -2059815.5211 BOND = 21979.5941 ANGLE = 58438.0688 DIHED = 77404.1861 1-4 NB = 25685.3410 1-4 EEL = 341253.3113 VDWAALS = 216899.2947 EELEC = -2801475.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 63213.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527156.2854 EKtot = 532864.0502 EPtot = -2060020.3356 BOND = 22003.9767 ANGLE = 58351.2000 DIHED = 77340.0874 1-4 NB = 25607.1059 1-4 EEL = 340764.9895 VDWAALS = 215797.4056 EELEC = -2799885.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 63214.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527152.4046 EKtot = 532097.9684 EPtot = -2059250.3730 BOND = 22282.6482 ANGLE = 58370.4940 DIHED = 77286.4669 1-4 NB = 25576.8154 1-4 EEL = 341137.0070 VDWAALS = 215140.3603 EELEC = -2799044.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 63215.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527153.0678 EKtot = 532498.6101 EPtot = -2059651.6779 BOND = 21825.6035 ANGLE = 58317.5966 DIHED = 77386.7320 1-4 NB = 25659.1771 1-4 EEL = 341116.3364 VDWAALS = 216993.4046 EELEC = -2800950.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 63216.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527148.8669 EKtot = 532807.6833 EPtot = -2059956.5502 BOND = 22024.4343 ANGLE = 58327.4710 DIHED = 77353.0162 1-4 NB = 25704.5328 1-4 EEL = 340986.1842 VDWAALS = 217240.7540 EELEC = -2801592.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 63217.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527152.5158 EKtot = 533509.1773 EPtot = -2060661.6931 BOND = 21997.1062 ANGLE = 58298.5454 DIHED = 77361.6751 1-4 NB = 25622.3820 1-4 EEL = 340872.0386 VDWAALS = 215624.9320 EELEC = -2800438.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 63218.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527149.1987 EKtot = 532697.0619 EPtot = -2059846.2607 BOND = 22108.3926 ANGLE = 58423.1687 DIHED = 77389.7817 1-4 NB = 25573.0821 1-4 EEL = 341126.8138 VDWAALS = 216237.6893 EELEC = -2800705.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 63219.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527154.7690 EKtot = 532629.7153 EPtot = -2059784.4843 BOND = 22065.0294 ANGLE = 58226.8920 DIHED = 77473.6337 1-4 NB = 25651.2364 1-4 EEL = 341210.1030 VDWAALS = 217371.8416 EELEC = -2801783.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 63220.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527148.1074 EKtot = 533107.5598 EPtot = -2060255.6672 BOND = 22164.9693 ANGLE = 58397.5721 DIHED = 77281.3676 1-4 NB = 25646.2037 1-4 EEL = 341210.4592 VDWAALS = 216000.5071 EELEC = -2800956.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 63221.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527149.2719 EKtot = 533029.1028 EPtot = -2060178.3748 BOND = 21994.7448 ANGLE = 58613.0606 DIHED = 77312.6704 1-4 NB = 25679.2959 1-4 EEL = 341045.9915 VDWAALS = 216756.9883 EELEC = -2801581.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 63222.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527151.2397 EKtot = 532491.9406 EPtot = -2059643.1804 BOND = 22114.4669 ANGLE = 57932.2640 DIHED = 77525.8245 1-4 NB = 25850.7214 1-4 EEL = 341708.4125 VDWAALS = 217251.2976 EELEC = -2802026.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 63223.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527155.5412 EKtot = 533435.1940 EPtot = -2060590.7352 BOND = 21832.4764 ANGLE = 58415.5583 DIHED = 77431.4593 1-4 NB = 25676.4370 1-4 EEL = 341168.4482 VDWAALS = 216389.6153 EELEC = -2801504.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 63224.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527151.2580 EKtot = 532129.7882 EPtot = -2059281.0462 BOND = 21855.5180 ANGLE = 58546.1781 DIHED = 77388.7347 1-4 NB = 25617.9091 1-4 EEL = 341087.7116 VDWAALS = 217087.8401 EELEC = -2800864.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 63225.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527149.7153 EKtot = 532286.5871 EPtot = -2059436.3024 BOND = 21830.2233 ANGLE = 58518.6201 DIHED = 77493.5956 1-4 NB = 25653.9398 1-4 EEL = 341098.4858 VDWAALS = 217399.4696 EELEC = -2801430.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 63226.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527150.7474 EKtot = 532874.8855 EPtot = -2060025.6328 BOND = 22164.5322 ANGLE = 58212.4481 DIHED = 77474.0150 1-4 NB = 25610.1865 1-4 EEL = 341098.0665 VDWAALS = 216580.9933 EELEC = -2801165.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 63227.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527152.1287 EKtot = 533086.5410 EPtot = -2060238.6698 BOND = 22185.5527 ANGLE = 58668.3785 DIHED = 77262.3251 1-4 NB = 25619.9059 1-4 EEL = 340866.0282 VDWAALS = 216052.4708 EELEC = -2800893.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 63228.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527149.5925 EKtot = 533146.7860 EPtot = -2060296.3785 BOND = 22040.7636 ANGLE = 58282.6844 DIHED = 77459.7725 1-4 NB = 25558.7588 1-4 EEL = 341217.5823 VDWAALS = 217034.9246 EELEC = -2801890.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 63229.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527152.5908 EKtot = 533207.0327 EPtot = -2060359.6235 BOND = 22144.5169 ANGLE = 58513.7224 DIHED = 77386.3791 1-4 NB = 25647.8987 1-4 EEL = 341365.5593 VDWAALS = 218328.4373 EELEC = -2803746.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 63230.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527160.3972 EKtot = 533057.9445 EPtot = -2060218.3417 BOND = 21813.2161 ANGLE = 58484.3116 DIHED = 77579.4577 1-4 NB = 25609.5553 1-4 EEL = 341238.4695 VDWAALS = 216247.2482 EELEC = -2801190.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 63231.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527154.1743 EKtot = 533424.0932 EPtot = -2060578.2675 BOND = 22138.6829 ANGLE = 58417.4185 DIHED = 77259.7835 1-4 NB = 25581.5157 1-4 EEL = 341439.3300 VDWAALS = 217517.0172 EELEC = -2802932.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 63232.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527153.0026 EKtot = 533249.2029 EPtot = -2060402.2055 BOND = 22090.9642 ANGLE = 58226.8508 DIHED = 77426.0772 1-4 NB = 25678.5913 1-4 EEL = 341498.3376 VDWAALS = 218053.3171 EELEC = -2803376.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 63233.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527146.2796 EKtot = 532819.1696 EPtot = -2059965.4492 BOND = 22137.6438 ANGLE = 58267.8112 DIHED = 77387.8781 1-4 NB = 25639.9673 1-4 EEL = 341289.6095 VDWAALS = 216614.0581 EELEC = -2801302.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 63234.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527152.8068 EKtot = 532589.5005 EPtot = -2059742.3073 BOND = 21977.3614 ANGLE = 58513.9318 DIHED = 77319.0133 1-4 NB = 25588.1724 1-4 EEL = 341062.0470 VDWAALS = 216328.6156 EELEC = -2800531.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 63235.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527145.8406 EKtot = 532578.0394 EPtot = -2059723.8800 BOND = 22067.6109 ANGLE = 58241.7629 DIHED = 77331.5297 1-4 NB = 25636.4199 1-4 EEL = 341358.6211 VDWAALS = 217278.2757 EELEC = -2801638.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 63236.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527149.0403 EKtot = 532071.2581 EPtot = -2059220.2984 BOND = 22109.8554 ANGLE = 58368.0392 DIHED = 77299.3359 1-4 NB = 25737.9184 1-4 EEL = 341126.5885 VDWAALS = 217444.2975 EELEC = -2801306.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 63237.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527153.6410 EKtot = 533125.7679 EPtot = -2060279.4089 BOND = 21889.9411 ANGLE = 58328.1667 DIHED = 77398.9714 1-4 NB = 25724.4524 1-4 EEL = 341083.2033 VDWAALS = 216542.0681 EELEC = -2801246.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 63238.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527159.6627 EKtot = 532988.9434 EPtot = -2060148.6061 BOND = 22013.7650 ANGLE = 58385.2380 DIHED = 77461.9296 1-4 NB = 25604.2703 1-4 EEL = 341099.9066 VDWAALS = 216061.3910 EELEC = -2800775.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 63239.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527153.0198 EKtot = 532647.4036 EPtot = -2059800.4234 BOND = 22089.5211 ANGLE = 58441.6907 DIHED = 77648.8589 1-4 NB = 25577.5458 1-4 EEL = 341086.2994 VDWAALS = 217752.8166 EELEC = -2802397.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 63240.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527159.6733 EKtot = 533738.6044 EPtot = -2060898.2777 BOND = 22097.0002 ANGLE = 58376.6797 DIHED = 77322.7800 1-4 NB = 25632.3716 1-4 EEL = 341099.2520 VDWAALS = 216539.6555 EELEC = -2801966.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 63241.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527160.0392 EKtot = 532851.5137 EPtot = -2060011.5529 BOND = 21859.2980 ANGLE = 58499.9255 DIHED = 77455.1163 1-4 NB = 25696.7505 1-4 EEL = 341069.4220 VDWAALS = 215436.8224 EELEC = -2800028.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 63242.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527154.2374 EKtot = 533069.4249 EPtot = -2060223.6623 BOND = 22051.8323 ANGLE = 58377.9219 DIHED = 77257.8828 1-4 NB = 25762.0373 1-4 EEL = 340934.6107 VDWAALS = 216743.6904 EELEC = -2801351.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 63243.000 TEMP(K) = 347.58 PRESS = 0.0 Etot = -1527147.6343 EKtot = 531705.7675 EPtot = -2058853.4019 BOND = 22008.4077 ANGLE = 58581.9347 DIHED = 77562.5148 1-4 NB = 25614.9323 1-4 EEL = 341431.9450 VDWAALS = 216138.5538 EELEC = -2800191.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 63244.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527145.6130 EKtot = 532040.8566 EPtot = -2059186.4696 BOND = 21926.0833 ANGLE = 58508.9177 DIHED = 77494.9837 1-4 NB = 25630.5208 1-4 EEL = 341002.7573 VDWAALS = 217080.2526 EELEC = -2800829.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 63245.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527149.6911 EKtot = 532407.1292 EPtot = -2059556.8203 BOND = 22293.3655 ANGLE = 58147.1549 DIHED = 77529.7227 1-4 NB = 25613.8025 1-4 EEL = 341319.5060 VDWAALS = 217690.7951 EELEC = -2802151.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 63246.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527144.2203 EKtot = 532656.5946 EPtot = -2059800.8149 BOND = 22094.9156 ANGLE = 58370.6366 DIHED = 77396.5191 1-4 NB = 25713.0293 1-4 EEL = 341336.2629 VDWAALS = 217520.2270 EELEC = -2802232.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 63247.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527152.7771 EKtot = 532819.9238 EPtot = -2059972.7009 BOND = 22078.3966 ANGLE = 58474.6978 DIHED = 77305.4873 1-4 NB = 25702.0802 1-4 EEL = 341418.2232 VDWAALS = 217352.4685 EELEC = -2802304.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 63248.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527156.2974 EKtot = 533189.1754 EPtot = -2060345.4728 BOND = 21980.8296 ANGLE = 58281.6875 DIHED = 77424.8481 1-4 NB = 25678.3996 1-4 EEL = 341430.6969 VDWAALS = 217042.9838 EELEC = -2802184.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 63249.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527152.6817 EKtot = 532746.4997 EPtot = -2059899.1814 BOND = 21903.2215 ANGLE = 58498.0265 DIHED = 77538.2937 1-4 NB = 25740.3816 1-4 EEL = 341571.0750 VDWAALS = 217957.1671 EELEC = -2803107.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 63250.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527147.0813 EKtot = 532700.4523 EPtot = -2059847.5336 BOND = 22134.3609 ANGLE = 58530.4669 DIHED = 77408.4382 1-4 NB = 25563.7653 1-4 EEL = 341107.3268 VDWAALS = 217025.2410 EELEC = -2801617.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 63251.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527152.2462 EKtot = 533158.2830 EPtot = -2060310.5292 BOND = 22192.1570 ANGLE = 58394.7820 DIHED = 77482.4500 1-4 NB = 25745.3531 1-4 EEL = 341242.2079 VDWAALS = 217870.9022 EELEC = -2803238.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 63252.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527152.8336 EKtot = 533464.2726 EPtot = -2060617.1062 BOND = 21816.2114 ANGLE = 58617.6704 DIHED = 77574.3792 1-4 NB = 25534.2626 1-4 EEL = 341174.3939 VDWAALS = 218560.7449 EELEC = -2803894.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 63253.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527149.3943 EKtot = 532699.0516 EPtot = -2059848.4460 BOND = 22394.1461 ANGLE = 58463.0537 DIHED = 77459.6515 1-4 NB = 25575.8594 1-4 EEL = 340916.3695 VDWAALS = 218297.0094 EELEC = -2802954.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 63254.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527153.7338 EKtot = 532790.0560 EPtot = -2059943.7898 BOND = 22173.5333 ANGLE = 58255.3156 DIHED = 77347.5381 1-4 NB = 25675.6195 1-4 EEL = 341094.4041 VDWAALS = 217862.9257 EELEC = -2802353.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 63255.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527151.5727 EKtot = 532522.8852 EPtot = -2059674.4579 BOND = 21924.6096 ANGLE = 58580.3322 DIHED = 77361.3571 1-4 NB = 25556.7474 1-4 EEL = 341212.2815 VDWAALS = 217314.6019 EELEC = -2801624.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 63256.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527147.3451 EKtot = 533023.0361 EPtot = -2060170.3812 BOND = 22357.6398 ANGLE = 58458.3891 DIHED = 77539.2727 1-4 NB = 25693.4887 1-4 EEL = 341140.4382 VDWAALS = 218379.0760 EELEC = -2803738.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 63257.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527150.0588 EKtot = 532700.6040 EPtot = -2059850.6628 BOND = 22145.8142 ANGLE = 58565.9017 DIHED = 77529.4219 1-4 NB = 25612.9679 1-4 EEL = 341349.5538 VDWAALS = 214966.9433 EELEC = -2800021.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 63258.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527149.6351 EKtot = 532366.3887 EPtot = -2059516.0238 BOND = 22254.0278 ANGLE = 58432.7811 DIHED = 77517.5578 1-4 NB = 25645.3748 1-4 EEL = 340968.7287 VDWAALS = 217222.7033 EELEC = -2801557.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 63259.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527151.4670 EKtot = 532672.9669 EPtot = -2059824.4339 BOND = 22153.8293 ANGLE = 58356.8897 DIHED = 77458.3391 1-4 NB = 25783.3229 1-4 EEL = 341117.1931 VDWAALS = 216423.9930 EELEC = -2801118.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 63260.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527155.2894 EKtot = 532410.7735 EPtot = -2059566.0628 BOND = 22099.6991 ANGLE = 58614.9864 DIHED = 77353.9320 1-4 NB = 25756.4394 1-4 EEL = 341151.2817 VDWAALS = 216272.3697 EELEC = -2800814.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 63261.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527151.7906 EKtot = 532618.1161 EPtot = -2059769.9067 BOND = 21959.7086 ANGLE = 58632.5764 DIHED = 77506.7410 1-4 NB = 25707.4641 1-4 EEL = 341257.1921 VDWAALS = 217497.8711 EELEC = -2802331.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 63262.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527151.2129 EKtot = 532471.2672 EPtot = -2059622.4801 BOND = 22318.2544 ANGLE = 58784.1525 DIHED = 77420.1192 1-4 NB = 25654.3040 1-4 EEL = 341128.8953 VDWAALS = 218235.9179 EELEC = -2803164.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 63263.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527155.6805 EKtot = 533095.8555 EPtot = -2060251.5360 BOND = 22008.8283 ANGLE = 58744.0536 DIHED = 77387.6517 1-4 NB = 25670.9857 1-4 EEL = 341497.1900 VDWAALS = 217035.5866 EELEC = -2802595.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 63264.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527150.1544 EKtot = 533204.0709 EPtot = -2060354.2254 BOND = 22148.5154 ANGLE = 58950.7552 DIHED = 77447.6628 1-4 NB = 25876.3723 1-4 EEL = 341107.8285 VDWAALS = 216389.2242 EELEC = -2802274.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 63265.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527151.4919 EKtot = 532770.3588 EPtot = -2059921.8507 BOND = 22284.2377 ANGLE = 58475.0612 DIHED = 77246.8290 1-4 NB = 25690.2405 1-4 EEL = 340988.9062 VDWAALS = 217169.6835 EELEC = -2801776.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 63266.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1527157.0086 EKtot = 533911.8885 EPtot = -2061068.8971 BOND = 22154.5129 ANGLE = 58408.4310 DIHED = 77338.3951 1-4 NB = 25684.9851 1-4 EEL = 341163.3519 VDWAALS = 215224.0800 EELEC = -2801042.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 63267.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527157.6527 EKtot = 533225.8433 EPtot = -2060383.4961 BOND = 21915.0393 ANGLE = 58488.1481 DIHED = 77418.8196 1-4 NB = 25737.3212 1-4 EEL = 341115.6105 VDWAALS = 217051.0356 EELEC = -2802109.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 63268.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527145.8632 EKtot = 532293.4098 EPtot = -2059439.2731 BOND = 22049.7596 ANGLE = 58383.2653 DIHED = 77289.7070 1-4 NB = 25635.8756 1-4 EEL = 341038.9006 VDWAALS = 217045.6269 EELEC = -2800882.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 63269.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527140.9597 EKtot = 532315.2380 EPtot = -2059456.1977 BOND = 22075.3648 ANGLE = 58801.7608 DIHED = 77456.9837 1-4 NB = 25678.1926 1-4 EEL = 340991.6630 VDWAALS = 216636.9678 EELEC = -2801097.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 63270.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527146.3059 EKtot = 532956.5745 EPtot = -2060102.8804 BOND = 22082.6561 ANGLE = 58581.7316 DIHED = 77381.0089 1-4 NB = 25572.1560 1-4 EEL = 341089.5063 VDWAALS = 218350.1762 EELEC = -2803160.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 63271.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1527145.5266 EKtot = 531753.8310 EPtot = -2058899.3576 BOND = 21998.1923 ANGLE = 58639.2966 DIHED = 77485.1585 1-4 NB = 25675.6701 1-4 EEL = 340906.4032 VDWAALS = 218331.6694 EELEC = -2801935.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 63272.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527138.6209 EKtot = 532466.4229 EPtot = -2059605.0438 BOND = 22396.1347 ANGLE = 58427.6084 DIHED = 77325.8237 1-4 NB = 25580.6006 1-4 EEL = 341282.6543 VDWAALS = 216700.2866 EELEC = -2801318.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 63273.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527144.0834 EKtot = 532525.1096 EPtot = -2059669.1930 BOND = 21959.5773 ANGLE = 58441.9051 DIHED = 77351.2799 1-4 NB = 25737.0716 1-4 EEL = 341321.2951 VDWAALS = 217764.5039 EELEC = -2802244.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 63274.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527148.8122 EKtot = 533096.4185 EPtot = -2060245.2306 BOND = 22349.8893 ANGLE = 58136.9879 DIHED = 77588.3323 1-4 NB = 25497.0358 1-4 EEL = 341283.9332 VDWAALS = 217667.8529 EELEC = -2802769.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 63275.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527145.5751 EKtot = 532579.3684 EPtot = -2059724.9435 BOND = 22217.4128 ANGLE = 58490.2046 DIHED = 77300.8256 1-4 NB = 25645.0297 1-4 EEL = 341081.7361 VDWAALS = 217959.5826 EELEC = -2802419.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 63276.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527147.7512 EKtot = 532825.9341 EPtot = -2059973.6853 BOND = 22060.3858 ANGLE = 58370.5123 DIHED = 77492.7521 1-4 NB = 25652.1761 1-4 EEL = 341212.0285 VDWAALS = 217295.6111 EELEC = -2802057.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 63277.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527154.6149 EKtot = 532469.8068 EPtot = -2059624.4218 BOND = 22057.0135 ANGLE = 58458.0649 DIHED = 77592.4597 1-4 NB = 25650.7333 1-4 EEL = 341003.1305 VDWAALS = 216543.3276 EELEC = -2800929.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 63278.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527148.3060 EKtot = 532161.3186 EPtot = -2059309.6245 BOND = 22053.7292 ANGLE = 58729.6272 DIHED = 77341.2240 1-4 NB = 25639.2880 1-4 EEL = 341190.3724 VDWAALS = 217707.1779 EELEC = -2801971.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 63279.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527142.9055 EKtot = 532203.4342 EPtot = -2059346.3397 BOND = 21973.8898 ANGLE = 58434.3389 DIHED = 77420.0723 1-4 NB = 25645.8409 1-4 EEL = 341180.7945 VDWAALS = 216834.6117 EELEC = -2800835.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 63280.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527151.6704 EKtot = 533114.2461 EPtot = -2060265.9165 BOND = 21901.0974 ANGLE = 58425.6831 DIHED = 77393.2032 1-4 NB = 25721.8716 1-4 EEL = 341411.7209 VDWAALS = 217875.3599 EELEC = -2802994.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 63281.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527148.5325 EKtot = 533666.9352 EPtot = -2060815.4677 BOND = 22208.5405 ANGLE = 58182.6702 DIHED = 77547.4714 1-4 NB = 25576.7847 1-4 EEL = 341284.5276 VDWAALS = 216937.9092 EELEC = -2802553.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 63282.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527149.0188 EKtot = 533316.4304 EPtot = -2060465.4492 BOND = 21922.2423 ANGLE = 58569.1685 DIHED = 77326.3667 1-4 NB = 25623.7369 1-4 EEL = 341479.3695 VDWAALS = 217310.2507 EELEC = -2802696.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 63283.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527146.0837 EKtot = 532907.6700 EPtot = -2060053.7536 BOND = 21843.3838 ANGLE = 58728.9918 DIHED = 77441.2078 1-4 NB = 25598.9580 1-4 EEL = 341561.5333 VDWAALS = 218633.0839 EELEC = -2803860.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 63284.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527142.0005 EKtot = 532198.8215 EPtot = -2059340.8220 BOND = 22036.1271 ANGLE = 58386.9522 DIHED = 77411.5791 1-4 NB = 25646.1023 1-4 EEL = 341206.2671 VDWAALS = 217277.0713 EELEC = -2801304.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 63285.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527148.2470 EKtot = 533203.1970 EPtot = -2060351.4440 BOND = 21932.7266 ANGLE = 58517.9281 DIHED = 77508.0517 1-4 NB = 25545.9732 1-4 EEL = 341171.6465 VDWAALS = 216556.1917 EELEC = -2801583.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 63286.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527144.2946 EKtot = 532719.3514 EPtot = -2059863.6460 BOND = 21947.0720 ANGLE = 58377.0819 DIHED = 77490.5232 1-4 NB = 25671.1327 1-4 EEL = 341081.2667 VDWAALS = 217046.0575 EELEC = -2801476.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 63287.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527146.7611 EKtot = 533010.4628 EPtot = -2060157.2239 BOND = 21838.9076 ANGLE = 58358.4731 DIHED = 77508.7085 1-4 NB = 25616.3825 1-4 EEL = 341270.1220 VDWAALS = 215783.8832 EELEC = -2800533.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 63288.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527141.8525 EKtot = 532398.2488 EPtot = -2059540.1014 BOND = 22162.3606 ANGLE = 58669.3854 DIHED = 77340.9158 1-4 NB = 25556.0096 1-4 EEL = 341403.7556 VDWAALS = 217180.6289 EELEC = -2801853.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 63289.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527146.4519 EKtot = 532508.8782 EPtot = -2059655.3300 BOND = 21978.6187 ANGLE = 58493.7108 DIHED = 77377.4318 1-4 NB = 25718.5978 1-4 EEL = 341211.0357 VDWAALS = 216779.7071 EELEC = -2801214.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 63290.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527145.6981 EKtot = 533010.6064 EPtot = -2060156.3045 BOND = 21950.7714 ANGLE = 58646.1249 DIHED = 77444.7531 1-4 NB = 25615.3979 1-4 EEL = 341155.9117 VDWAALS = 217751.3562 EELEC = -2802720.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 63291.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527145.3383 EKtot = 532938.1292 EPtot = -2060083.4675 BOND = 21967.7336 ANGLE = 58418.7631 DIHED = 77478.5547 1-4 NB = 25539.6375 1-4 EEL = 341361.6698 VDWAALS = 216355.8295 EELEC = -2801205.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 63292.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527148.7014 EKtot = 533313.9286 EPtot = -2060462.6300 BOND = 22062.9071 ANGLE = 58867.7163 DIHED = 77463.2387 1-4 NB = 25639.6591 1-4 EEL = 341070.7951 VDWAALS = 218025.7869 EELEC = -2803592.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 63293.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527147.9151 EKtot = 532652.0755 EPtot = -2059799.9906 BOND = 22076.2451 ANGLE = 58513.0334 DIHED = 77607.2273 1-4 NB = 25648.6957 1-4 EEL = 341316.2225 VDWAALS = 217257.9767 EELEC = -2802219.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 63294.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527148.8175 EKtot = 532125.7564 EPtot = -2059274.5739 BOND = 22048.7105 ANGLE = 58664.1406 DIHED = 77299.2872 1-4 NB = 25586.4264 1-4 EEL = 341232.4821 VDWAALS = 216954.3658 EELEC = -2801059.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 63295.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527147.0186 EKtot = 532613.9783 EPtot = -2059760.9970 BOND = 22267.0728 ANGLE = 58373.2933 DIHED = 77519.5945 1-4 NB = 25610.0562 1-4 EEL = 341366.4859 VDWAALS = 218749.1498 EELEC = -2803646.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 63296.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527144.6945 EKtot = 532768.7013 EPtot = -2059913.3958 BOND = 22044.2035 ANGLE = 58352.9311 DIHED = 77477.3960 1-4 NB = 25670.7458 1-4 EEL = 341513.7113 VDWAALS = 217273.9624 EELEC = -2802246.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 63297.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527146.7133 EKtot = 533289.0644 EPtot = -2060435.7776 BOND = 22298.8519 ANGLE = 58411.8238 DIHED = 77289.7931 1-4 NB = 25712.3171 1-4 EEL = 341472.0355 VDWAALS = 217861.9679 EELEC = -2803482.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 63298.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527145.1417 EKtot = 532462.6093 EPtot = -2059607.7510 BOND = 22091.7534 ANGLE = 58792.5136 DIHED = 77487.3177 1-4 NB = 25544.2697 1-4 EEL = 341105.6030 VDWAALS = 216338.4030 EELEC = -2800967.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 63299.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527149.8695 EKtot = 532940.8494 EPtot = -2060090.7189 BOND = 22121.9768 ANGLE = 58474.2935 DIHED = 77345.3787 1-4 NB = 25614.5817 1-4 EEL = 341467.7291 VDWAALS = 217826.9917 EELEC = -2802941.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 63300.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527149.0487 EKtot = 533345.3769 EPtot = -2060494.4257 BOND = 22179.4625 ANGLE = 58368.5602 DIHED = 77280.9499 1-4 NB = 25755.5878 1-4 EEL = 341247.7495 VDWAALS = 217846.4723 EELEC = -2803173.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 63301.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527146.5416 EKtot = 532392.6177 EPtot = -2059539.1592 BOND = 22283.2100 ANGLE = 58436.8205 DIHED = 77320.9409 1-4 NB = 25508.3963 1-4 EEL = 341130.5515 VDWAALS = 217639.4592 EELEC = -2801858.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 63302.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527141.3954 EKtot = 532853.8687 EPtot = -2059995.2640 BOND = 22103.9451 ANGLE = 58627.5431 DIHED = 77585.5333 1-4 NB = 25588.3262 1-4 EEL = 341446.5133 VDWAALS = 217589.7343 EELEC = -2802936.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 63303.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1527149.3853 EKtot = 532115.2524 EPtot = -2059264.6377 BOND = 22180.0129 ANGLE = 58118.3988 DIHED = 77428.0613 1-4 NB = 25630.4994 1-4 EEL = 341372.9210 VDWAALS = 216108.3707 EELEC = -2800102.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 63304.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527145.3473 EKtot = 532549.7020 EPtot = -2059695.0493 BOND = 22125.0026 ANGLE = 58360.3230 DIHED = 77391.6297 1-4 NB = 25553.1384 1-4 EEL = 341299.6820 VDWAALS = 218151.4450 EELEC = -2802576.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 63305.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527137.5150 EKtot = 532291.5353 EPtot = -2059429.0504 BOND = 22222.8055 ANGLE = 58746.4702 DIHED = 77318.0004 1-4 NB = 25734.7204 1-4 EEL = 341414.7280 VDWAALS = 216287.4848 EELEC = -2801153.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 63306.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527153.3254 EKtot = 533159.7930 EPtot = -2060313.1184 BOND = 21978.7214 ANGLE = 58725.9313 DIHED = 77363.8609 1-4 NB = 25660.5546 1-4 EEL = 341585.6332 VDWAALS = 217434.4628 EELEC = -2803062.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 63307.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527152.6420 EKtot = 533108.7397 EPtot = -2060261.3818 BOND = 22291.1207 ANGLE = 58567.7606 DIHED = 77397.9629 1-4 NB = 25734.1039 1-4 EEL = 341490.8380 VDWAALS = 216356.4184 EELEC = -2802099.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 63308.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527147.6468 EKtot = 532359.1910 EPtot = -2059506.8378 BOND = 22232.7451 ANGLE = 58417.6165 DIHED = 77270.4266 1-4 NB = 25690.5760 1-4 EEL = 341338.7532 VDWAALS = 216025.7728 EELEC = -2800482.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 63309.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527150.0794 EKtot = 533540.4818 EPtot = -2060690.5612 BOND = 22065.1841 ANGLE = 58633.1265 DIHED = 77415.3939 1-4 NB = 25585.5312 1-4 EEL = 341276.1039 VDWAALS = 217525.6330 EELEC = -2803191.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 63310.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527148.3604 EKtot = 533416.3370 EPtot = -2060564.6974 BOND = 21943.7132 ANGLE = 58704.0712 DIHED = 77381.4590 1-4 NB = 25754.4242 1-4 EEL = 341332.0060 VDWAALS = 217944.2415 EELEC = -2803624.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 63311.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527155.2888 EKtot = 533483.3707 EPtot = -2060638.6595 BOND = 22171.0429 ANGLE = 58673.2436 DIHED = 77314.9892 1-4 NB = 25606.4694 1-4 EEL = 341115.6666 VDWAALS = 217597.9154 EELEC = -2803117.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 63312.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527146.7824 EKtot = 532388.3170 EPtot = -2059535.0995 BOND = 22117.9882 ANGLE = 58424.9957 DIHED = 77462.6789 1-4 NB = 25551.2345 1-4 EEL = 341406.9762 VDWAALS = 217260.9948 EELEC = -2801759.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 63313.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527150.5970 EKtot = 532503.7462 EPtot = -2059654.3431 BOND = 21947.9493 ANGLE = 58391.8865 DIHED = 77424.8354 1-4 NB = 25621.8268 1-4 EEL = 341252.7593 VDWAALS = 218026.3177 EELEC = -2802319.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 63314.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1527151.4396 EKtot = 533826.7443 EPtot = -2060978.1839 BOND = 21926.5771 ANGLE = 58448.0164 DIHED = 77313.1225 1-4 NB = 25817.7798 1-4 EEL = 341492.4843 VDWAALS = 217665.2449 EELEC = -2803641.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 63315.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527151.9167 EKtot = 533524.5317 EPtot = -2060676.4484 BOND = 21998.3773 ANGLE = 58428.0904 DIHED = 77371.1303 1-4 NB = 25677.1479 1-4 EEL = 341437.7574 VDWAALS = 218854.8901 EELEC = -2804443.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 63316.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527148.5820 EKtot = 533093.1805 EPtot = -2060241.7625 BOND = 21920.2762 ANGLE = 58446.8350 DIHED = 77308.9411 1-4 NB = 25696.1484 1-4 EEL = 341262.6031 VDWAALS = 219561.0733 EELEC = -2804437.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 63317.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527152.1433 EKtot = 532776.7795 EPtot = -2059928.9229 BOND = 21992.1347 ANGLE = 58449.0851 DIHED = 77475.7051 1-4 NB = 25557.5239 1-4 EEL = 341231.7392 VDWAALS = 216562.6964 EELEC = -2801197.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 63318.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527145.2268 EKtot = 532502.4520 EPtot = -2059647.6788 BOND = 21943.6916 ANGLE = 58931.8467 DIHED = 77392.0192 1-4 NB = 25696.8897 1-4 EEL = 341101.2370 VDWAALS = 217673.7670 EELEC = -2802387.1301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 63319.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527151.7335 EKtot = 533507.2380 EPtot = -2060658.9714 BOND = 21935.0039 ANGLE = 58492.7317 DIHED = 77443.4861 1-4 NB = 25637.5508 1-4 EEL = 341371.3175 VDWAALS = 216896.2983 EELEC = -2802435.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 63320.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527142.5072 EKtot = 532913.0286 EPtot = -2060055.5358 BOND = 22274.9277 ANGLE = 58814.5162 DIHED = 77555.5195 1-4 NB = 25619.4304 1-4 EEL = 340960.0829 VDWAALS = 217357.1067 EELEC = -2802637.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 63321.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527143.7176 EKtot = 532437.6191 EPtot = -2059581.3366 BOND = 22039.8013 ANGLE = 58669.7546 DIHED = 77589.2029 1-4 NB = 25530.6553 1-4 EEL = 341339.5727 VDWAALS = 217752.2098 EELEC = -2802502.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 63322.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527145.6692 EKtot = 533192.7966 EPtot = -2060338.4658 BOND = 22020.7008 ANGLE = 58454.7452 DIHED = 77490.8495 1-4 NB = 25651.1912 1-4 EEL = 341357.5013 VDWAALS = 219461.3110 EELEC = -2804774.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 63323.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527147.3057 EKtot = 532428.3244 EPtot = -2059575.6301 BOND = 22296.8517 ANGLE = 58422.4615 DIHED = 77510.2718 1-4 NB = 25510.0240 1-4 EEL = 341122.3966 VDWAALS = 217136.9828 EELEC = -2801574.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 63324.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527146.6069 EKtot = 533471.0192 EPtot = -2060617.6261 BOND = 21905.6455 ANGLE = 58595.4702 DIHED = 77297.2118 1-4 NB = 25653.1818 1-4 EEL = 341501.4961 VDWAALS = 217565.2764 EELEC = -2803135.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 63325.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527140.2183 EKtot = 532822.5727 EPtot = -2059962.7911 BOND = 22300.7192 ANGLE = 58711.9922 DIHED = 77404.1366 1-4 NB = 25563.1949 1-4 EEL = 341003.1798 VDWAALS = 217878.8185 EELEC = -2802824.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 63326.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527142.2850 EKtot = 532152.8803 EPtot = -2059295.1653 BOND = 22254.3480 ANGLE = 58524.5934 DIHED = 77393.8047 1-4 NB = 25565.1714 1-4 EEL = 341121.7000 VDWAALS = 217938.4827 EELEC = -2802093.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 63327.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527152.4088 EKtot = 533180.0026 EPtot = -2060332.4114 BOND = 22216.5377 ANGLE = 58503.6392 DIHED = 77573.6181 1-4 NB = 25635.9703 1-4 EEL = 341256.6550 VDWAALS = 217008.4343 EELEC = -2802527.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 63328.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527152.4843 EKtot = 533726.3794 EPtot = -2060878.8637 BOND = 22006.3554 ANGLE = 58661.9135 DIHED = 77162.6091 1-4 NB = 25657.0554 1-4 EEL = 341202.1398 VDWAALS = 218040.2033 EELEC = -2803609.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 63329.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527150.8684 EKtot = 533267.1230 EPtot = -2060417.9914 BOND = 21906.9209 ANGLE = 58684.6496 DIHED = 77517.2023 1-4 NB = 25704.0401 1-4 EEL = 341553.9962 VDWAALS = 216633.2843 EELEC = -2802418.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 63330.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527154.0225 EKtot = 532562.7463 EPtot = -2059716.7688 BOND = 21932.9499 ANGLE = 58498.3081 DIHED = 77546.2684 1-4 NB = 25638.0275 1-4 EEL = 341315.5342 VDWAALS = 216072.7233 EELEC = -2800720.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 63331.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527145.8022 EKtot = 533021.9467 EPtot = -2060167.7489 BOND = 21996.8023 ANGLE = 58472.5015 DIHED = 77260.2780 1-4 NB = 25536.6344 1-4 EEL = 341188.7720 VDWAALS = 217837.4409 EELEC = -2802460.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 63332.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527147.1880 EKtot = 532480.4281 EPtot = -2059627.6162 BOND = 22002.2080 ANGLE = 58631.1363 DIHED = 77336.9434 1-4 NB = 25714.1740 1-4 EEL = 341232.8601 VDWAALS = 216831.8287 EELEC = -2801376.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 63333.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527147.7673 EKtot = 532182.4250 EPtot = -2059330.1922 BOND = 22157.7201 ANGLE = 58704.0239 DIHED = 77400.1278 1-4 NB = 25718.1928 1-4 EEL = 341274.2649 VDWAALS = 217728.1052 EELEC = -2802312.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 63334.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527146.5975 EKtot = 532319.2280 EPtot = -2059465.8256 BOND = 22336.0999 ANGLE = 58506.1397 DIHED = 77524.2477 1-4 NB = 25698.2992 1-4 EEL = 341394.0470 VDWAALS = 216572.7014 EELEC = -2801497.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 63335.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527148.1219 EKtot = 533361.3741 EPtot = -2060509.4960 BOND = 22327.1906 ANGLE = 58510.8241 DIHED = 77450.2252 1-4 NB = 25549.6250 1-4 EEL = 340904.4259 VDWAALS = 217909.1014 EELEC = -2803160.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 63336.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527142.2580 EKtot = 532420.7421 EPtot = -2059563.0001 BOND = 22027.6949 ANGLE = 58398.8040 DIHED = 77551.9861 1-4 NB = 25805.9081 1-4 EEL = 341510.1992 VDWAALS = 216837.1195 EELEC = -2801694.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 63337.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527147.3009 EKtot = 533223.8451 EPtot = -2060371.1461 BOND = 21897.0892 ANGLE = 58555.9274 DIHED = 77446.3086 1-4 NB = 25674.6257 1-4 EEL = 341351.3680 VDWAALS = 217272.9238 EELEC = -2802569.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 63338.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527139.2838 EKtot = 532545.7509 EPtot = -2059685.0347 BOND = 22084.6986 ANGLE = 58603.9241 DIHED = 77506.6765 1-4 NB = 25586.3751 1-4 EEL = 341224.4665 VDWAALS = 217742.0694 EELEC = -2802433.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 63339.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527141.4730 EKtot = 532382.4920 EPtot = -2059523.9651 BOND = 22169.9354 ANGLE = 58573.9506 DIHED = 77404.4561 1-4 NB = 25665.6523 1-4 EEL = 341170.0377 VDWAALS = 216802.4042 EELEC = -2801310.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 63340.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527141.8652 EKtot = 532993.4827 EPtot = -2060135.3479 BOND = 21929.3160 ANGLE = 58456.5799 DIHED = 77466.0020 1-4 NB = 25618.3750 1-4 EEL = 341252.0384 VDWAALS = 217000.4663 EELEC = -2801858.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 63341.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527139.0740 EKtot = 532435.6591 EPtot = -2059574.7331 BOND = 22070.2048 ANGLE = 58326.7996 DIHED = 77467.7504 1-4 NB = 25651.5253 1-4 EEL = 341336.9072 VDWAALS = 217785.4454 EELEC = -2802213.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 63342.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527150.0799 EKtot = 533490.4081 EPtot = -2060640.4880 BOND = 22170.4375 ANGLE = 58324.3730 DIHED = 77399.5620 1-4 NB = 25625.3030 1-4 EEL = 341248.9893 VDWAALS = 217621.6895 EELEC = -2803030.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 63343.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527139.9438 EKtot = 532575.3908 EPtot = -2059715.3346 BOND = 22104.6530 ANGLE = 58485.5377 DIHED = 77269.1301 1-4 NB = 25622.7745 1-4 EEL = 341212.6647 VDWAALS = 215938.5203 EELEC = -2800348.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 63344.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527140.0067 EKtot = 532653.4448 EPtot = -2059793.4515 BOND = 22013.6284 ANGLE = 58371.3636 DIHED = 77569.2797 1-4 NB = 25550.2353 1-4 EEL = 341124.7909 VDWAALS = 217804.6478 EELEC = -2802227.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 63345.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527140.2354 EKtot = 532739.3140 EPtot = -2059879.5494 BOND = 21858.5356 ANGLE = 58525.6764 DIHED = 77451.4186 1-4 NB = 25535.4787 1-4 EEL = 340972.2156 VDWAALS = 217332.9135 EELEC = -2801555.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 63346.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527144.6760 EKtot = 533170.1198 EPtot = -2060314.7957 BOND = 22227.2851 ANGLE = 58512.3416 DIHED = 77406.6144 1-4 NB = 25652.5175 1-4 EEL = 341128.2403 VDWAALS = 216895.2317 EELEC = -2802137.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 63347.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527145.3731 EKtot = 533042.7413 EPtot = -2060188.1144 BOND = 22076.5350 ANGLE = 58229.9079 DIHED = 77335.3808 1-4 NB = 25758.6106 1-4 EEL = 341578.5070 VDWAALS = 216145.7146 EELEC = -2801312.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 63348.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527137.8725 EKtot = 533164.5468 EPtot = -2060302.4193 BOND = 22028.7904 ANGLE = 58350.5842 DIHED = 77498.9726 1-4 NB = 25609.3452 1-4 EEL = 341233.5396 VDWAALS = 217508.4379 EELEC = -2802532.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 63349.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527141.4509 EKtot = 533056.6933 EPtot = -2060198.1442 BOND = 21961.9907 ANGLE = 58233.8318 DIHED = 77314.4441 1-4 NB = 25702.6633 1-4 EEL = 341379.2334 VDWAALS = 216136.2905 EELEC = -2800926.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 63350.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527140.4945 EKtot = 533446.3177 EPtot = -2060586.8123 BOND = 22213.6268 ANGLE = 58206.3213 DIHED = 77381.2314 1-4 NB = 25607.6852 1-4 EEL = 341207.2124 VDWAALS = 216961.9700 EELEC = -2802164.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 63351.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527147.7878 EKtot = 533424.7686 EPtot = -2060572.5563 BOND = 21893.0692 ANGLE = 58536.6426 DIHED = 77286.4105 1-4 NB = 25607.4722 1-4 EEL = 341260.5441 VDWAALS = 218594.2885 EELEC = -2803750.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 63352.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527142.0580 EKtot = 532800.8167 EPtot = -2059942.8747 BOND = 21952.3749 ANGLE = 58383.5700 DIHED = 77421.5141 1-4 NB = 25762.1131 1-4 EEL = 341017.3540 VDWAALS = 217860.8525 EELEC = -2802340.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 63353.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527142.0123 EKtot = 532303.0330 EPtot = -2059445.0453 BOND = 22083.5711 ANGLE = 58612.8233 DIHED = 77449.5200 1-4 NB = 25668.1675 1-4 EEL = 341118.1071 VDWAALS = 218251.3769 EELEC = -2802628.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 63354.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527146.5338 EKtot = 533054.3666 EPtot = -2060200.9004 BOND = 22020.1289 ANGLE = 58718.1856 DIHED = 77452.3541 1-4 NB = 25652.1794 1-4 EEL = 341124.9477 VDWAALS = 216520.4029 EELEC = -2801689.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 63355.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527143.6785 EKtot = 532946.6827 EPtot = -2060090.3613 BOND = 22017.6417 ANGLE = 58350.7778 DIHED = 77290.5474 1-4 NB = 25584.5787 1-4 EEL = 341225.7929 VDWAALS = 217515.1880 EELEC = -2802074.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 63356.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527142.4194 EKtot = 533367.0269 EPtot = -2060509.4463 BOND = 21984.9505 ANGLE = 58449.7206 DIHED = 77463.6552 1-4 NB = 25772.7453 1-4 EEL = 341392.5408 VDWAALS = 216417.8229 EELEC = -2801990.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 63357.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527142.4434 EKtot = 533811.6100 EPtot = -2060954.0534 BOND = 22092.8336 ANGLE = 58447.6602 DIHED = 77521.3291 1-4 NB = 25696.1496 1-4 EEL = 341103.8866 VDWAALS = 217557.0663 EELEC = -2803372.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 63358.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527143.1565 EKtot = 532883.2119 EPtot = -2060026.3684 BOND = 22125.1172 ANGLE = 58366.6075 DIHED = 77401.2491 1-4 NB = 25711.2877 1-4 EEL = 341132.3198 VDWAALS = 217696.4788 EELEC = -2802459.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 63359.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527144.5779 EKtot = 533115.0527 EPtot = -2060259.6305 BOND = 22086.3545 ANGLE = 58205.3570 DIHED = 77531.3479 1-4 NB = 25670.8559 1-4 EEL = 341305.4554 VDWAALS = 217272.0144 EELEC = -2802331.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 63360.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527137.8899 EKtot = 533016.2981 EPtot = -2060154.1881 BOND = 21906.6421 ANGLE = 58750.5847 DIHED = 77378.8087 1-4 NB = 25623.4951 1-4 EEL = 341208.0959 VDWAALS = 217022.8265 EELEC = -2802044.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 63361.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527142.8358 EKtot = 532398.7963 EPtot = -2059541.6321 BOND = 22088.0959 ANGLE = 58639.7587 DIHED = 77405.4083 1-4 NB = 25599.2961 1-4 EEL = 340987.9317 VDWAALS = 217156.4392 EELEC = -2801418.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 63362.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527144.7223 EKtot = 533439.7110 EPtot = -2060584.4332 BOND = 21995.4283 ANGLE = 58401.2050 DIHED = 77516.8726 1-4 NB = 25837.7932 1-4 EEL = 341463.3232 VDWAALS = 218036.2064 EELEC = -2803835.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 63363.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527146.2706 EKtot = 531832.7558 EPtot = -2058979.0264 BOND = 21965.6146 ANGLE = 58620.4781 DIHED = 77271.6492 1-4 NB = 25645.5748 1-4 EEL = 341372.8326 VDWAALS = 217096.1783 EELEC = -2800951.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 63364.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527142.9238 EKtot = 532031.2011 EPtot = -2059174.1249 BOND = 21853.2978 ANGLE = 58316.3747 DIHED = 77488.7963 1-4 NB = 25709.5646 1-4 EEL = 341204.4966 VDWAALS = 216890.9880 EELEC = -2800637.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 63365.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527142.7298 EKtot = 532433.7012 EPtot = -2059576.4310 BOND = 22038.1237 ANGLE = 58561.1513 DIHED = 77533.6865 1-4 NB = 25663.4688 1-4 EEL = 341267.2311 VDWAALS = 216573.5488 EELEC = -2801213.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 63366.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527145.7036 EKtot = 532520.7734 EPtot = -2059666.4770 BOND = 22109.9210 ANGLE = 58683.5636 DIHED = 77401.8697 1-4 NB = 25713.0147 1-4 EEL = 341450.4812 VDWAALS = 217840.5707 EELEC = -2802865.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 63367.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527147.4488 EKtot = 533008.0128 EPtot = -2060155.4616 BOND = 22046.9103 ANGLE = 58540.2813 DIHED = 77431.2155 1-4 NB = 25646.0110 1-4 EEL = 340882.6527 VDWAALS = 217121.5554 EELEC = -2801824.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 63368.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527149.3072 EKtot = 533228.2252 EPtot = -2060377.5324 BOND = 22060.2180 ANGLE = 58456.9324 DIHED = 77309.1756 1-4 NB = 25627.6369 1-4 EEL = 341296.3001 VDWAALS = 217557.5457 EELEC = -2802685.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 63369.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527139.0032 EKtot = 532975.7708 EPtot = -2060114.7740 BOND = 22118.1101 ANGLE = 58526.9993 DIHED = 77427.2408 1-4 NB = 25698.5764 1-4 EEL = 341457.4515 VDWAALS = 218421.7794 EELEC = -2803764.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 63370.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527145.8403 EKtot = 532788.4639 EPtot = -2059934.3042 BOND = 21980.8147 ANGLE = 58504.5867 DIHED = 77512.6496 1-4 NB = 25687.4950 1-4 EEL = 341707.7663 VDWAALS = 216852.2371 EELEC = -2802179.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 63371.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527151.2692 EKtot = 533289.2655 EPtot = -2060440.5347 BOND = 21819.6287 ANGLE = 58499.7424 DIHED = 77424.3422 1-4 NB = 25766.2585 1-4 EEL = 341419.6767 VDWAALS = 218138.3323 EELEC = -2803508.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 63372.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527149.3366 EKtot = 532676.2277 EPtot = -2059825.5642 BOND = 22107.5322 ANGLE = 58960.9610 DIHED = 77419.5781 1-4 NB = 25563.6835 1-4 EEL = 340849.9682 VDWAALS = 217213.7159 EELEC = -2801941.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 63373.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527143.4243 EKtot = 532847.0254 EPtot = -2059990.4497 BOND = 22174.8911 ANGLE = 58870.9210 DIHED = 77497.5442 1-4 NB = 25585.8258 1-4 EEL = 341204.4830 VDWAALS = 216093.8319 EELEC = -2801417.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 63374.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527141.3796 EKtot = 532280.0594 EPtot = -2059421.4390 BOND = 22000.9321 ANGLE = 58965.3627 DIHED = 77391.5614 1-4 NB = 25733.6386 1-4 EEL = 341526.5852 VDWAALS = 216212.5801 EELEC = -2801252.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 63375.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527148.4690 EKtot = 532076.6196 EPtot = -2059225.0886 BOND = 22146.5745 ANGLE = 58839.4662 DIHED = 77529.2071 1-4 NB = 25591.1711 1-4 EEL = 341048.1038 VDWAALS = 216939.2399 EELEC = -2801318.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 63376.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527142.9363 EKtot = 532659.3700 EPtot = -2059802.3062 BOND = 22029.4084 ANGLE = 58509.7983 DIHED = 77440.9112 1-4 NB = 25740.4957 1-4 EEL = 341217.0063 VDWAALS = 217252.8742 EELEC = -2801992.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 63377.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527142.5602 EKtot = 533138.8749 EPtot = -2060281.4351 BOND = 22210.3655 ANGLE = 58316.9860 DIHED = 77341.9452 1-4 NB = 25741.1329 1-4 EEL = 341482.6377 VDWAALS = 216645.6708 EELEC = -2802020.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 63378.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527144.7439 EKtot = 531921.6966 EPtot = -2059066.4405 BOND = 22118.1964 ANGLE = 58782.3421 DIHED = 77489.0674 1-4 NB = 25582.1702 1-4 EEL = 341297.8912 VDWAALS = 218111.0710 EELEC = -2802447.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 63379.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527148.1619 EKtot = 533743.5443 EPtot = -2060891.7062 BOND = 22412.7145 ANGLE = 58377.1483 DIHED = 77412.3590 1-4 NB = 25681.6404 1-4 EEL = 340968.8302 VDWAALS = 217759.3259 EELEC = -2803503.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 63380.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527142.3953 EKtot = 532534.3812 EPtot = -2059676.7765 BOND = 22337.7795 ANGLE = 58727.4455 DIHED = 77377.1623 1-4 NB = 25636.0141 1-4 EEL = 341225.9218 VDWAALS = 216814.8520 EELEC = -2801795.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 63381.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527139.1462 EKtot = 532884.4343 EPtot = -2060023.5805 BOND = 22268.1587 ANGLE = 58709.7632 DIHED = 77370.8705 1-4 NB = 25698.0610 1-4 EEL = 341162.8522 VDWAALS = 218600.6081 EELEC = -2803833.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 63382.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527147.6658 EKtot = 533053.6302 EPtot = -2060201.2959 BOND = 21933.6095 ANGLE = 58904.3089 DIHED = 77363.6523 1-4 NB = 25536.2802 1-4 EEL = 341248.8592 VDWAALS = 218100.0769 EELEC = -2803288.0828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 63383.000 TEMP(K) = 349.20 PRESS = 0.0 Etot = -1527145.8853 EKtot = 534187.3256 EPtot = -2061333.2109 BOND = 22081.8196 ANGLE = 58719.3192 DIHED = 77715.9068 1-4 NB = 25637.1351 1-4 EEL = 341396.5050 VDWAALS = 216390.9340 EELEC = -2803274.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 63384.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527148.2039 EKtot = 533089.1495 EPtot = -2060237.3534 BOND = 22061.5567 ANGLE = 58699.4603 DIHED = 77428.0004 1-4 NB = 25541.8573 1-4 EEL = 340943.7586 VDWAALS = 218361.4004 EELEC = -2803273.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 63385.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527142.3907 EKtot = 532613.2418 EPtot = -2059755.6325 BOND = 22183.6022 ANGLE = 58796.6231 DIHED = 77472.3885 1-4 NB = 25723.1362 1-4 EEL = 341304.3898 VDWAALS = 215984.5278 EELEC = -2801220.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 63386.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527142.8505 EKtot = 532499.0753 EPtot = -2059641.9258 BOND = 22458.7606 ANGLE = 58654.6920 DIHED = 77483.5603 1-4 NB = 25677.5247 1-4 EEL = 341065.8117 VDWAALS = 216550.3854 EELEC = -2801532.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 63387.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527145.0820 EKtot = 532320.9446 EPtot = -2059466.0266 BOND = 22179.3796 ANGLE = 58722.3659 DIHED = 77458.7026 1-4 NB = 25729.0868 1-4 EEL = 341140.0432 VDWAALS = 216400.0793 EELEC = -2801095.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 63388.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527149.8297 EKtot = 533288.8707 EPtot = -2060438.7004 BOND = 22105.6989 ANGLE = 58430.5292 DIHED = 77254.4651 1-4 NB = 25702.8829 1-4 EEL = 341085.4163 VDWAALS = 216921.5009 EELEC = -2801939.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 63389.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527151.5442 EKtot = 532980.8984 EPtot = -2060132.4426 BOND = 21890.1053 ANGLE = 58529.1969 DIHED = 77602.0480 1-4 NB = 25629.7181 1-4 EEL = 341291.4083 VDWAALS = 217132.1111 EELEC = -2802207.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 63390.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527141.6154 EKtot = 533701.2999 EPtot = -2060842.9154 BOND = 22010.4787 ANGLE = 58702.1514 DIHED = 77352.2721 1-4 NB = 25756.3090 1-4 EEL = 341214.2035 VDWAALS = 216951.9387 EELEC = -2802830.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 63391.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527142.4319 EKtot = 533358.4326 EPtot = -2060500.8646 BOND = 22191.2406 ANGLE = 58798.0062 DIHED = 77483.0996 1-4 NB = 25633.6312 1-4 EEL = 340893.8262 VDWAALS = 218296.1683 EELEC = -2803796.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 63392.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527143.9417 EKtot = 533289.2795 EPtot = -2060433.2212 BOND = 22141.4946 ANGLE = 58892.1481 DIHED = 77150.8814 1-4 NB = 25598.5478 1-4 EEL = 341032.7634 VDWAALS = 217914.6094 EELEC = -2803163.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 63393.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527145.3037 EKtot = 532566.2137 EPtot = -2059711.5174 BOND = 22174.3820 ANGLE = 58679.0378 DIHED = 77276.6470 1-4 NB = 25591.2294 1-4 EEL = 341320.1799 VDWAALS = 216696.2675 EELEC = -2801449.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 63394.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527144.8298 EKtot = 532874.8076 EPtot = -2060019.6374 BOND = 22141.4243 ANGLE = 58536.6505 DIHED = 77373.8733 1-4 NB = 25713.6585 1-4 EEL = 341160.8740 VDWAALS = 216283.7492 EELEC = -2801229.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 63395.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527148.5860 EKtot = 533048.5783 EPtot = -2060197.1642 BOND = 22055.5456 ANGLE = 58523.7470 DIHED = 77337.7026 1-4 NB = 25755.0631 1-4 EEL = 341364.5961 VDWAALS = 216405.0827 EELEC = -2801638.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 63396.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527148.5722 EKtot = 533633.7303 EPtot = -2060782.3025 BOND = 22166.0857 ANGLE = 58341.5543 DIHED = 77428.9305 1-4 NB = 25742.6323 1-4 EEL = 341388.5228 VDWAALS = 218444.7388 EELEC = -2804294.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 63397.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527150.3431 EKtot = 533512.5768 EPtot = -2060662.9199 BOND = 22159.1401 ANGLE = 58634.7065 DIHED = 77354.8716 1-4 NB = 25699.8531 1-4 EEL = 341016.8307 VDWAALS = 216507.7987 EELEC = -2802036.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 63398.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527145.0744 EKtot = 532283.0183 EPtot = -2059428.0926 BOND = 22075.5211 ANGLE = 58935.8248 DIHED = 77523.3425 1-4 NB = 25592.5359 1-4 EEL = 341271.7768 VDWAALS = 217904.7792 EELEC = -2802731.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 63399.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527146.6706 EKtot = 532976.5613 EPtot = -2060123.2319 BOND = 22165.5966 ANGLE = 58481.6600 DIHED = 77253.3709 1-4 NB = 25665.3443 1-4 EEL = 341049.1170 VDWAALS = 217972.9178 EELEC = -2802711.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 63400.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527149.3864 EKtot = 532701.5026 EPtot = -2059850.8889 BOND = 21955.3437 ANGLE = 58496.3688 DIHED = 77418.5829 1-4 NB = 25793.6017 1-4 EEL = 341189.7915 VDWAALS = 216653.6412 EELEC = -2801358.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 63400.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527151.4761 EKtot = 532834.4540 EPtot = -2059985.9302 BOND = 22041.2432 ANGLE = 58461.8196 DIHED = 77418.5019 1-4 NB = 25659.9150 1-4 EEL = 341196.7030 VDWAALS = 217173.3466 EELEC = -2801937.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 63400.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 5.4789 EKtot = 462.1713 EPtot = 463.5032 BOND = 137.3593 ANGLE = 188.0022 DIHED = 105.8507 1-4 NB = 73.4352 1-4 EEL = 175.1604 VDWAALS = 766.9888 EELEC = 992.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.2921 Ewald error estimate: 0.1917E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11788.91 25.66 | Nonbond 32044.21 69.73 | Bond 11.69 0.03 | Angle 95.97 0.21 | Dihedral 385.66 0.84 | Shake 836.44 1.82 | RunMD 788.05 1.71 | Other 0.60 0.00 | ------------------------------ | Total 45951.53 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4373.49 9.52 | Build List 1482.82 3.23 | --------------------------------- | Total 5856.31 12.74 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16441.59 35.78 | Exclude Masked 447.84 0.97 | Other 1475.41 3.21 | --------------------------------- | Total 18364.83 39.97 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.27 1.13 | Grid Charges 547.79 1.19 | Scalar Sum 1976.34 4.30 | Gradient Sum 819.28 1.78 | FFT 3724.62 8.11 | --------------------------------- | Total 7588.31 16.51 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.07 0.48 | Image Reassign 14.53 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.37 0.51 | Master Setup CPU time: 5.89 seconds | Master NonSetup CPU time: 47872.51 seconds | Master Total CPU time: 47878.40 seconds 13.30 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 48019 seconds | Master Total wall time: 48026 seconds 13.34 hours