------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/23/2008 at 10:48:34 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_prod20.out | INPCRD: 116_1XCK_apo_prod19.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_prod20.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_prod20.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_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | 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 = 9225.000 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 25909359 | Nonbonded Pairs Initial Allocation: 1935252 | Running AMBER/MPI version on 300 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 = 0.9007E-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) = 9226.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712555.1351 EKtot = 462969.4986 EPtot = -2175524.6337 BOND = 19558.5211 ANGLE = 52144.9654 DIHED = 75805.7511 1-4 NB = 24973.6022 1-4 EEL = 340924.6051 VDWAALS = 240392.4657 EELEC = -2929324.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 9227.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712550.0220 EKtot = 462536.6886 EPtot = -2175086.7106 BOND = 19486.2852 ANGLE = 52412.8846 DIHED = 75630.2749 1-4 NB = 25017.1958 1-4 EEL = 340920.7373 VDWAALS = 239019.5200 EELEC = -2927573.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 9228.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712552.3419 EKtot = 462406.8607 EPtot = -2174959.2026 BOND = 19829.7686 ANGLE = 52008.8504 DIHED = 75794.8817 1-4 NB = 24937.6808 1-4 EEL = 340827.9478 VDWAALS = 239662.0821 EELEC = -2928020.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 9229.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712552.4570 EKtot = 463137.9072 EPtot = -2175690.3642 BOND = 19707.7273 ANGLE = 51816.2929 DIHED = 75772.9417 1-4 NB = 25112.5862 1-4 EEL = 341086.0816 VDWAALS = 240388.0129 EELEC = -2929574.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 9230.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712549.3243 EKtot = 462684.9314 EPtot = -2175234.2558 BOND = 19915.2016 ANGLE = 51859.2979 DIHED = 75732.6668 1-4 NB = 25084.9231 1-4 EEL = 340922.3257 VDWAALS = 240403.4207 EELEC = -2929152.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 9231.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712552.3645 EKtot = 462673.3798 EPtot = -2175225.7444 BOND = 19499.2365 ANGLE = 51964.6945 DIHED = 75803.0067 1-4 NB = 25103.5627 1-4 EEL = 341083.6599 VDWAALS = 239897.2733 EELEC = -2928577.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 9232.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712561.4351 EKtot = 462966.1633 EPtot = -2175527.5984 BOND = 19552.1445 ANGLE = 51584.4593 DIHED = 75843.3149 1-4 NB = 25112.8559 1-4 EEL = 341101.4939 VDWAALS = 240238.9589 EELEC = -2928960.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 9233.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712551.1451 EKtot = 463082.6579 EPtot = -2175633.8030 BOND = 19720.5893 ANGLE = 52084.4522 DIHED = 75747.7009 1-4 NB = 24990.3308 1-4 EEL = 341067.8085 VDWAALS = 240566.7543 EELEC = -2929811.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 9234.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712550.6616 EKtot = 462087.4790 EPtot = -2174638.1407 BOND = 19590.1979 ANGLE = 51999.5883 DIHED = 75823.1604 1-4 NB = 25102.4222 1-4 EEL = 341115.2771 VDWAALS = 240737.0223 EELEC = -2929005.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 9235.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712545.8599 EKtot = 462725.2031 EPtot = -2175271.0630 BOND = 19670.3435 ANGLE = 51984.8309 DIHED = 75836.6701 1-4 NB = 25037.3780 1-4 EEL = 340795.0314 VDWAALS = 239877.6027 EELEC = -2928472.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 9236.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -1712547.7161 EKtot = 461788.5408 EPtot = -2174336.2569 BOND = 19713.0169 ANGLE = 51796.8916 DIHED = 75827.7205 1-4 NB = 24991.2974 1-4 EEL = 341156.4698 VDWAALS = 240157.1423 EELEC = -2927978.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 9237.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712549.2071 EKtot = 462407.5647 EPtot = -2174956.7718 BOND = 19688.1392 ANGLE = 51730.9026 DIHED = 75910.0259 1-4 NB = 25075.6397 1-4 EEL = 340925.2042 VDWAALS = 239932.7307 EELEC = -2928219.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 9238.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712550.2379 EKtot = 462577.3191 EPtot = -2175127.5570 BOND = 19633.1996 ANGLE = 51562.0380 DIHED = 75970.5017 1-4 NB = 25098.3088 1-4 EEL = 341342.3630 VDWAALS = 239776.1557 EELEC = -2928510.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 9239.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712544.5718 EKtot = 462421.0654 EPtot = -2174965.6371 BOND = 19637.5190 ANGLE = 51806.0249 DIHED = 75886.6612 1-4 NB = 25015.8804 1-4 EEL = 340946.6432 VDWAALS = 240983.9833 EELEC = -2929242.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 9240.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -1712547.2997 EKtot = 461604.6866 EPtot = -2174151.9863 BOND = 19690.8014 ANGLE = 52063.5618 DIHED = 75571.5033 1-4 NB = 25096.7646 1-4 EEL = 340977.3634 VDWAALS = 240034.9695 EELEC = -2927586.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 9241.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712552.2948 EKtot = 462792.4356 EPtot = -2175344.7304 BOND = 19592.5185 ANGLE = 51860.5192 DIHED = 75606.0617 1-4 NB = 25048.0250 1-4 EEL = 340873.3173 VDWAALS = 239446.9516 EELEC = -2927772.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 9242.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712551.7263 EKtot = 462555.5489 EPtot = -2175107.2752 BOND = 19539.2252 ANGLE = 52082.5810 DIHED = 75883.2370 1-4 NB = 25090.8374 1-4 EEL = 341053.0090 VDWAALS = 239944.1567 EELEC = -2928700.3215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 9243.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712552.9443 EKtot = 462028.8820 EPtot = -2174581.8263 BOND = 19638.2675 ANGLE = 51774.8817 DIHED = 75707.3150 1-4 NB = 25089.9279 1-4 EEL = 340932.7111 VDWAALS = 237394.4279 EELEC = -2925119.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 9244.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -1712558.5099 EKtot = 461545.0601 EPtot = -2174103.5700 BOND = 19702.2421 ANGLE = 51978.1161 DIHED = 75741.1273 1-4 NB = 25052.4453 1-4 EEL = 340912.7774 VDWAALS = 239063.3747 EELEC = -2926553.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 9245.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712557.7581 EKtot = 462392.6114 EPtot = -2174950.3695 BOND = 19752.9780 ANGLE = 51779.2133 DIHED = 75797.4846 1-4 NB = 25037.3732 1-4 EEL = 340962.0338 VDWAALS = 239914.8645 EELEC = -2928194.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 9246.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712548.8877 EKtot = 463042.6094 EPtot = -2175591.4971 BOND = 19578.6731 ANGLE = 52174.9742 DIHED = 75890.9118 1-4 NB = 24981.2254 1-4 EEL = 340838.5081 VDWAALS = 240218.9570 EELEC = -2929274.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 9247.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712550.5020 EKtot = 463020.9781 EPtot = -2175571.4801 BOND = 19642.1765 ANGLE = 51891.8628 DIHED = 75789.4070 1-4 NB = 24991.4265 1-4 EEL = 340984.9057 VDWAALS = 240918.4523 EELEC = -2929789.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 9248.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712549.9819 EKtot = 462395.9658 EPtot = -2174945.9477 BOND = 19458.8393 ANGLE = 52060.9875 DIHED = 75881.8671 1-4 NB = 24933.1961 1-4 EEL = 340662.6850 VDWAALS = 240433.0769 EELEC = -2928376.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 9249.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712548.8043 EKtot = 462593.2105 EPtot = -2175142.0149 BOND = 19703.7069 ANGLE = 52259.0976 DIHED = 75734.6121 1-4 NB = 24860.6422 1-4 EEL = 340915.0409 VDWAALS = 240050.1870 EELEC = -2928665.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 9250.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712550.2543 EKtot = 461968.5105 EPtot = -2174518.7648 BOND = 19579.0205 ANGLE = 51921.6575 DIHED = 75660.7953 1-4 NB = 25040.8674 1-4 EEL = 341016.1524 VDWAALS = 239281.7587 EELEC = -2927019.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 9251.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -1712552.1773 EKtot = 461849.9907 EPtot = -2174402.1680 BOND = 19762.1104 ANGLE = 51821.4094 DIHED = 75564.0634 1-4 NB = 25070.7461 1-4 EEL = 341166.0598 VDWAALS = 240145.9640 EELEC = -2927932.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 9252.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712550.7680 EKtot = 463112.6815 EPtot = -2175663.4495 BOND = 19547.7562 ANGLE = 51859.3241 DIHED = 75724.6050 1-4 NB = 25027.9933 1-4 EEL = 341171.1940 VDWAALS = 240075.0435 EELEC = -2929069.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 9253.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712551.8895 EKtot = 462721.2625 EPtot = -2175273.1520 BOND = 19764.1911 ANGLE = 51722.4232 DIHED = 75668.0894 1-4 NB = 25014.0074 1-4 EEL = 340961.3068 VDWAALS = 240884.4009 EELEC = -2929287.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 9254.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712550.1120 EKtot = 462705.6981 EPtot = -2175255.8102 BOND = 19603.0019 ANGLE = 52032.7941 DIHED = 75663.4850 1-4 NB = 24949.7452 1-4 EEL = 341080.4517 VDWAALS = 240149.9127 EELEC = -2928735.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 9255.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -1712556.2644 EKtot = 463430.1988 EPtot = -2175986.4632 BOND = 19543.6827 ANGLE = 51764.3284 DIHED = 75991.5071 1-4 NB = 24938.6062 1-4 EEL = 340984.5157 VDWAALS = 239353.2387 EELEC = -2928562.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 9256.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712551.5704 EKtot = 462317.0489 EPtot = -2174868.6193 BOND = 19625.6440 ANGLE = 51861.5090 DIHED = 75881.3220 1-4 NB = 25196.5658 1-4 EEL = 341312.2296 VDWAALS = 239320.4154 EELEC = -2928066.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 9257.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712551.1920 EKtot = 462613.5664 EPtot = -2175164.7583 BOND = 19518.6131 ANGLE = 51899.4748 DIHED = 75704.6687 1-4 NB = 25103.1820 1-4 EEL = 341327.5303 VDWAALS = 239992.5351 EELEC = -2928710.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 9258.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712544.5369 EKtot = 462285.4518 EPtot = -2174829.9887 BOND = 19677.6278 ANGLE = 52015.0448 DIHED = 75618.5677 1-4 NB = 25075.1398 1-4 EEL = 341087.0047 VDWAALS = 241149.9023 EELEC = -2929453.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 9259.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712551.2710 EKtot = 462984.5701 EPtot = -2175535.8411 BOND = 19385.3285 ANGLE = 52051.4787 DIHED = 75678.9581 1-4 NB = 25194.7489 1-4 EEL = 341191.7828 VDWAALS = 240910.3372 EELEC = -2929948.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 9260.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712548.9295 EKtot = 462751.2445 EPtot = -2175300.1740 BOND = 19667.6223 ANGLE = 51842.6543 DIHED = 75679.2444 1-4 NB = 25031.2410 1-4 EEL = 340954.7564 VDWAALS = 240023.7658 EELEC = -2928499.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 9261.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712545.2905 EKtot = 462172.2089 EPtot = -2174717.4994 BOND = 19613.1804 ANGLE = 51894.9587 DIHED = 75725.2604 1-4 NB = 25113.2670 1-4 EEL = 341180.8248 VDWAALS = 238499.3489 EELEC = -2926744.3396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 9262.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712553.0843 EKtot = 462643.4714 EPtot = -2175196.5557 BOND = 19482.7477 ANGLE = 52087.5182 DIHED = 75751.0088 1-4 NB = 25004.8198 1-4 EEL = 341075.4999 VDWAALS = 240122.8193 EELEC = -2928720.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 9263.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712545.3629 EKtot = 462145.6998 EPtot = -2174691.0626 BOND = 19437.0012 ANGLE = 51993.0869 DIHED = 75827.2048 1-4 NB = 25131.8658 1-4 EEL = 341289.8992 VDWAALS = 239419.5397 EELEC = -2927789.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 9264.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712541.5501 EKtot = 462586.6903 EPtot = -2175128.2405 BOND = 19671.0454 ANGLE = 52039.8695 DIHED = 75583.4636 1-4 NB = 25082.4132 1-4 EEL = 340744.5951 VDWAALS = 239907.3748 EELEC = -2928157.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 9265.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712548.1812 EKtot = 462661.8292 EPtot = -2175210.0104 BOND = 19524.8037 ANGLE = 51863.6512 DIHED = 75720.2066 1-4 NB = 24984.0501 1-4 EEL = 341077.9738 VDWAALS = 240106.6096 EELEC = -2928487.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 9266.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712546.6630 EKtot = 462834.0265 EPtot = -2175380.6895 BOND = 19556.7416 ANGLE = 51576.5529 DIHED = 75765.3279 1-4 NB = 25113.2637 1-4 EEL = 341092.9952 VDWAALS = 239176.6060 EELEC = -2927662.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 9267.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712552.2592 EKtot = 462501.6245 EPtot = -2175053.8837 BOND = 19563.7751 ANGLE = 51917.1042 DIHED = 75733.9901 1-4 NB = 25027.8134 1-4 EEL = 340985.3624 VDWAALS = 239770.7980 EELEC = -2928052.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 9268.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712550.1876 EKtot = 462502.8784 EPtot = -2175053.0660 BOND = 19523.3527 ANGLE = 51734.6723 DIHED = 75828.1116 1-4 NB = 25111.8179 1-4 EEL = 341128.1653 VDWAALS = 240541.4628 EELEC = -2928920.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 9269.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712554.4345 EKtot = 462426.0556 EPtot = -2174980.4901 BOND = 19545.6149 ANGLE = 51535.5097 DIHED = 75804.2760 1-4 NB = 24994.1660 1-4 EEL = 341144.5932 VDWAALS = 239251.1103 EELEC = -2927255.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 9270.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712547.6371 EKtot = 463141.0883 EPtot = -2175688.7254 BOND = 19635.8808 ANGLE = 51662.3885 DIHED = 75705.8427 1-4 NB = 25058.6497 1-4 EEL = 341350.6279 VDWAALS = 240778.7022 EELEC = -2929880.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 9271.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712550.3075 EKtot = 462006.4970 EPtot = -2174556.8045 BOND = 19351.9378 ANGLE = 52073.3255 DIHED = 75817.8928 1-4 NB = 25047.4474 1-4 EEL = 341227.5713 VDWAALS = 238028.3766 EELEC = -2926103.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 9272.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -1712556.7210 EKtot = 463344.7927 EPtot = -2175901.5137 BOND = 19638.7311 ANGLE = 51385.2920 DIHED = 75695.2859 1-4 NB = 25016.7179 1-4 EEL = 341055.6300 VDWAALS = 239987.9372 EELEC = -2928681.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 9273.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712550.2263 EKtot = 462298.1167 EPtot = -2174848.3429 BOND = 19543.0134 ANGLE = 51944.9169 DIHED = 75853.0513 1-4 NB = 25052.0336 1-4 EEL = 341076.9151 VDWAALS = 240664.2278 EELEC = -2928982.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 9274.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712545.6517 EKtot = 462216.2924 EPtot = -2174761.9440 BOND = 19612.9268 ANGLE = 51879.4547 DIHED = 75693.3976 1-4 NB = 24974.4398 1-4 EEL = 340908.7989 VDWAALS = 239392.0655 EELEC = -2927223.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 9275.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712545.9244 EKtot = 462217.2454 EPtot = -2174763.1698 BOND = 19606.9674 ANGLE = 51720.3842 DIHED = 75681.3022 1-4 NB = 25043.0290 1-4 EEL = 341028.2932 VDWAALS = 240017.1671 EELEC = -2927860.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 9276.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712547.9048 EKtot = 462177.2253 EPtot = -2174725.1300 BOND = 19346.0484 ANGLE = 51985.9532 DIHED = 75916.7284 1-4 NB = 25071.7282 1-4 EEL = 340883.7686 VDWAALS = 240208.7073 EELEC = -2928138.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 9277.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -1712547.3555 EKtot = 461940.9127 EPtot = -2174488.2682 BOND = 19697.0907 ANGLE = 51703.6035 DIHED = 75885.3136 1-4 NB = 25044.0045 1-4 EEL = 340898.9387 VDWAALS = 239492.4816 EELEC = -2927209.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 9278.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712550.7363 EKtot = 463055.0922 EPtot = -2175605.8285 BOND = 19558.8287 ANGLE = 52014.5978 DIHED = 75749.5706 1-4 NB = 24976.7423 1-4 EEL = 340900.0845 VDWAALS = 240099.2114 EELEC = -2928904.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 9279.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712549.9748 EKtot = 461999.6606 EPtot = -2174549.6353 BOND = 19524.3583 ANGLE = 51819.4202 DIHED = 75718.0302 1-4 NB = 25149.0212 1-4 EEL = 341314.4704 VDWAALS = 239794.2181 EELEC = -2927869.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 9280.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712554.8738 EKtot = 462017.1395 EPtot = -2174572.0133 BOND = 19474.2407 ANGLE = 51760.3758 DIHED = 75745.6760 1-4 NB = 25089.9762 1-4 EEL = 341193.8732 VDWAALS = 239928.7287 EELEC = -2927764.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 9281.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712554.2504 EKtot = 463369.3347 EPtot = -2175923.5851 BOND = 19550.9316 ANGLE = 51734.9659 DIHED = 75853.0104 1-4 NB = 25127.5055 1-4 EEL = 340973.2960 VDWAALS = 239525.2649 EELEC = -2928688.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 9282.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712554.3432 EKtot = 462497.3759 EPtot = -2175051.7191 BOND = 19598.9904 ANGLE = 51755.0462 DIHED = 75883.6694 1-4 NB = 25025.8343 1-4 EEL = 341083.1317 VDWAALS = 240632.3287 EELEC = -2929030.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 9283.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712548.9925 EKtot = 462006.7910 EPtot = -2174555.7835 BOND = 19611.6176 ANGLE = 51994.5687 DIHED = 75947.7099 1-4 NB = 25117.2935 1-4 EEL = 341264.8991 VDWAALS = 240755.5007 EELEC = -2929247.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 9284.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712550.3889 EKtot = 462880.3284 EPtot = -2175430.7173 BOND = 19732.5962 ANGLE = 51850.6837 DIHED = 75773.8873 1-4 NB = 25150.9103 1-4 EEL = 341262.3034 VDWAALS = 240202.2244 EELEC = -2929403.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 9285.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712550.2325 EKtot = 462217.1230 EPtot = -2174767.3555 BOND = 19697.1692 ANGLE = 51739.7533 DIHED = 75755.1042 1-4 NB = 24972.9717 1-4 EEL = 341181.6405 VDWAALS = 239359.7855 EELEC = -2927473.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 9286.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712551.5268 EKtot = 462574.8339 EPtot = -2175126.3608 BOND = 19572.1574 ANGLE = 51987.1091 DIHED = 75798.4550 1-4 NB = 25126.9643 1-4 EEL = 341218.4205 VDWAALS = 240406.3075 EELEC = -2929235.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 9287.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712552.2550 EKtot = 462193.5351 EPtot = -2174745.7901 BOND = 19412.2024 ANGLE = 51970.0927 DIHED = 75816.1606 1-4 NB = 25073.3399 1-4 EEL = 341203.7859 VDWAALS = 240646.6221 EELEC = -2928867.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 9288.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712552.8580 EKtot = 462563.5386 EPtot = -2175116.3965 BOND = 19499.3525 ANGLE = 51932.2623 DIHED = 75779.5664 1-4 NB = 25043.2724 1-4 EEL = 341190.1090 VDWAALS = 240072.5533 EELEC = -2928633.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 9289.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -1712545.0076 EKtot = 461603.6463 EPtot = -2174148.6539 BOND = 19678.5067 ANGLE = 51780.8878 DIHED = 75778.7377 1-4 NB = 25057.7130 1-4 EEL = 341207.3062 VDWAALS = 239614.2902 EELEC = -2927266.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 9290.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712547.4864 EKtot = 461749.2355 EPtot = -2174296.7219 BOND = 19480.3853 ANGLE = 51761.2334 DIHED = 75696.1933 1-4 NB = 25092.7345 1-4 EEL = 341127.8273 VDWAALS = 240015.3089 EELEC = -2927470.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 9291.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712549.3117 EKtot = 462368.6977 EPtot = -2174918.0094 BOND = 19594.4882 ANGLE = 51905.0669 DIHED = 75768.4983 1-4 NB = 25030.2015 1-4 EEL = 341247.8263 VDWAALS = 239530.6652 EELEC = -2927994.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 9292.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712553.9433 EKtot = 462492.6960 EPtot = -2175046.6394 BOND = 19503.8188 ANGLE = 51739.6771 DIHED = 75936.9019 1-4 NB = 25088.5730 1-4 EEL = 341098.2679 VDWAALS = 238696.1152 EELEC = -2927109.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 9293.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712553.7640 EKtot = 462534.2867 EPtot = -2175088.0507 BOND = 19576.8747 ANGLE = 51803.7447 DIHED = 75828.0874 1-4 NB = 25045.7799 1-4 EEL = 341176.4540 VDWAALS = 239519.4222 EELEC = -2928038.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 9294.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712552.6986 EKtot = 462923.4520 EPtot = -2175476.1506 BOND = 19806.4766 ANGLE = 51625.9226 DIHED = 75984.8465 1-4 NB = 25020.1751 1-4 EEL = 341165.5038 VDWAALS = 239695.3588 EELEC = -2928774.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 9295.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712557.2630 EKtot = 462780.0458 EPtot = -2175337.3088 BOND = 19737.6657 ANGLE = 51783.4436 DIHED = 75966.4405 1-4 NB = 25092.7823 1-4 EEL = 341044.3396 VDWAALS = 240223.7134 EELEC = -2929185.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 9296.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712552.6037 EKtot = 462732.8080 EPtot = -2175285.4117 BOND = 19715.2531 ANGLE = 52237.8436 DIHED = 75855.0271 1-4 NB = 24964.6685 1-4 EEL = 341058.8616 VDWAALS = 239947.9872 EELEC = -2929065.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 9297.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712553.4539 EKtot = 462761.9290 EPtot = -2175315.3829 BOND = 19737.8909 ANGLE = 51805.4172 DIHED = 75817.5672 1-4 NB = 25125.7899 1-4 EEL = 340966.0098 VDWAALS = 238764.6803 EELEC = -2927532.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 9298.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712555.7431 EKtot = 462131.0470 EPtot = -2174686.7902 BOND = 19573.6244 ANGLE = 51916.0499 DIHED = 75841.0744 1-4 NB = 25022.6472 1-4 EEL = 341212.0055 VDWAALS = 240627.9556 EELEC = -2928880.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 9299.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712547.7279 EKtot = 462563.0538 EPtot = -2175110.7817 BOND = 19434.5111 ANGLE = 52266.2101 DIHED = 75785.2673 1-4 NB = 25095.2990 1-4 EEL = 341022.4861 VDWAALS = 239131.4456 EELEC = -2927846.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 9300.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712548.9508 EKtot = 462522.9616 EPtot = -2175071.9124 BOND = 19590.1387 ANGLE = 52153.2848 DIHED = 75862.9140 1-4 NB = 25029.9450 1-4 EEL = 341167.5681 VDWAALS = 241899.2501 EELEC = -2930775.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 9301.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712544.7903 EKtot = 462223.7027 EPtot = -2174768.4930 BOND = 19621.1740 ANGLE = 52398.8338 DIHED = 75876.6268 1-4 NB = 25000.8055 1-4 EEL = 340979.8913 VDWAALS = 241012.5322 EELEC = -2929658.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 9302.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712546.7237 EKtot = 462047.3128 EPtot = -2174594.0365 BOND = 19785.3791 ANGLE = 52123.1268 DIHED = 75805.4980 1-4 NB = 25139.6076 1-4 EEL = 340894.5449 VDWAALS = 241088.7613 EELEC = -2929430.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 9303.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712556.0987 EKtot = 462514.0203 EPtot = -2175070.1190 BOND = 19660.5620 ANGLE = 51853.7789 DIHED = 75920.9264 1-4 NB = 25027.5998 1-4 EEL = 341076.9489 VDWAALS = 239862.1309 EELEC = -2928472.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 9304.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712548.5031 EKtot = 461907.1156 EPtot = -2174455.6187 BOND = 19779.9520 ANGLE = 51851.0339 DIHED = 75823.3758 1-4 NB = 25015.3898 1-4 EEL = 341037.9746 VDWAALS = 240421.7706 EELEC = -2928385.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 9305.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712546.9708 EKtot = 462640.5054 EPtot = -2175187.4762 BOND = 19830.1664 ANGLE = 51943.6927 DIHED = 75790.3434 1-4 NB = 24847.0023 1-4 EEL = 340964.9253 VDWAALS = 240710.6288 EELEC = -2929274.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 9306.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712549.8679 EKtot = 462203.1418 EPtot = -2174753.0097 BOND = 19859.1271 ANGLE = 51760.3002 DIHED = 75633.2804 1-4 NB = 25011.9460 1-4 EEL = 341216.1707 VDWAALS = 238970.7063 EELEC = -2927204.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 9307.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712549.2949 EKtot = 463099.2557 EPtot = -2175648.5506 BOND = 19737.7007 ANGLE = 51560.4134 DIHED = 75680.1647 1-4 NB = 25040.3798 1-4 EEL = 341233.0232 VDWAALS = 240958.1039 EELEC = -2929858.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 9308.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712546.4061 EKtot = 462256.0755 EPtot = -2174802.4816 BOND = 19626.0492 ANGLE = 51977.0565 DIHED = 75877.4682 1-4 NB = 25138.7786 1-4 EEL = 341386.9314 VDWAALS = 239681.2965 EELEC = -2928490.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 9309.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712545.2493 EKtot = 461961.7502 EPtot = -2174506.9996 BOND = 19593.7584 ANGLE = 52072.1941 DIHED = 75924.9976 1-4 NB = 25064.9195 1-4 EEL = 340963.1947 VDWAALS = 240750.6503 EELEC = -2928876.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 9310.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -1712553.0627 EKtot = 463595.6206 EPtot = -2176148.6833 BOND = 19726.9045 ANGLE = 51585.9080 DIHED = 75807.1919 1-4 NB = 25048.1662 1-4 EEL = 340936.4136 VDWAALS = 239305.4952 EELEC = -2928558.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 9311.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712551.5293 EKtot = 462708.5075 EPtot = -2175260.0367 BOND = 19417.7270 ANGLE = 52006.9849 DIHED = 75823.1138 1-4 NB = 25146.9182 1-4 EEL = 341071.5795 VDWAALS = 241100.9606 EELEC = -2929827.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 9312.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712547.9972 EKtot = 462543.7277 EPtot = -2175091.7249 BOND = 19491.5978 ANGLE = 51922.0036 DIHED = 75757.2269 1-4 NB = 24990.9996 1-4 EEL = 341100.2078 VDWAALS = 239774.1994 EELEC = -2928127.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 9313.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712550.2379 EKtot = 462938.2631 EPtot = -2175488.5010 BOND = 19658.2101 ANGLE = 51801.6674 DIHED = 75832.8211 1-4 NB = 24944.0260 1-4 EEL = 341218.0347 VDWAALS = 239710.5068 EELEC = -2928653.7670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 9314.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712548.7134 EKtot = 462868.6862 EPtot = -2175417.3997 BOND = 19591.8567 ANGLE = 52173.1935 DIHED = 75781.7887 1-4 NB = 25098.0636 1-4 EEL = 341091.5163 VDWAALS = 240417.5209 EELEC = -2929571.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 9315.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -1712549.4431 EKtot = 461116.9552 EPtot = -2173666.3982 BOND = 19574.3773 ANGLE = 51857.9161 DIHED = 75647.8384 1-4 NB = 25225.8653 1-4 EEL = 341232.2209 VDWAALS = 239554.2716 EELEC = -2926758.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 9316.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712551.7150 EKtot = 462213.4881 EPtot = -2174765.2031 BOND = 19544.2940 ANGLE = 52052.3665 DIHED = 75891.1560 1-4 NB = 25212.3292 1-4 EEL = 341094.2236 VDWAALS = 239924.7601 EELEC = -2928484.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 9317.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712549.5289 EKtot = 462738.1798 EPtot = -2175287.7086 BOND = 19681.3332 ANGLE = 52015.5749 DIHED = 75745.4705 1-4 NB = 25000.2023 1-4 EEL = 340944.9644 VDWAALS = 240217.5307 EELEC = -2928892.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 9318.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712555.7010 EKtot = 462555.5657 EPtot = -2175111.2667 BOND = 19760.3811 ANGLE = 51681.0040 DIHED = 75810.2481 1-4 NB = 25019.0142 1-4 EEL = 340828.8303 VDWAALS = 239358.8205 EELEC = -2927569.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 9319.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712550.1799 EKtot = 462246.1247 EPtot = -2174796.3046 BOND = 19561.1230 ANGLE = 52091.7968 DIHED = 75720.9522 1-4 NB = 25173.7504 1-4 EEL = 341336.5569 VDWAALS = 240859.2645 EELEC = -2929539.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 9320.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712553.3917 EKtot = 463212.7887 EPtot = -2175766.1804 BOND = 19427.5048 ANGLE = 52123.7518 DIHED = 75808.4033 1-4 NB = 25057.2027 1-4 EEL = 341016.2324 VDWAALS = 240538.8340 EELEC = -2929738.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 9321.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712554.2095 EKtot = 462578.8574 EPtot = -2175133.0670 BOND = 19635.7577 ANGLE = 51975.1578 DIHED = 75808.3381 1-4 NB = 24872.4998 1-4 EEL = 340921.9650 VDWAALS = 239965.1165 EELEC = -2928311.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 9322.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712550.7877 EKtot = 462790.6434 EPtot = -2175341.4310 BOND = 19853.0846 ANGLE = 51868.3239 DIHED = 75830.7241 1-4 NB = 25034.2893 1-4 EEL = 340816.2510 VDWAALS = 239909.1657 EELEC = -2928653.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 9323.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712548.4289 EKtot = 462742.4441 EPtot = -2175290.8731 BOND = 19429.7850 ANGLE = 52195.2243 DIHED = 75755.6701 1-4 NB = 24919.2669 1-4 EEL = 340868.5226 VDWAALS = 241463.3586 EELEC = -2929922.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 9324.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712552.7801 EKtot = 462773.2622 EPtot = -2175326.0423 BOND = 19562.0175 ANGLE = 51800.7054 DIHED = 75819.3708 1-4 NB = 24907.2755 1-4 EEL = 341059.4119 VDWAALS = 239682.0523 EELEC = -2928156.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 9325.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712553.2388 EKtot = 462224.7359 EPtot = -2174777.9747 BOND = 19691.1675 ANGLE = 51555.4100 DIHED = 75811.4240 1-4 NB = 25142.1866 1-4 EEL = 341011.4501 VDWAALS = 240567.9498 EELEC = -2928557.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 9326.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -1712550.3544 EKtot = 461758.2323 EPtot = -2174308.5867 BOND = 19867.7952 ANGLE = 51687.2405 DIHED = 75886.9317 1-4 NB = 25095.3311 1-4 EEL = 341354.1676 VDWAALS = 239209.6404 EELEC = -2927409.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 9327.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712548.7773 EKtot = 462895.0027 EPtot = -2175443.7800 BOND = 19656.7792 ANGLE = 51626.5501 DIHED = 75876.8230 1-4 NB = 25052.4257 1-4 EEL = 341242.0121 VDWAALS = 240720.2148 EELEC = -2929618.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 9328.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712549.5949 EKtot = 462184.4676 EPtot = -2174734.0625 BOND = 19514.9312 ANGLE = 51795.8513 DIHED = 75755.9884 1-4 NB = 25211.5879 1-4 EEL = 341360.7107 VDWAALS = 239388.6807 EELEC = -2927761.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 9329.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712548.7207 EKtot = 462810.5657 EPtot = -2175359.2864 BOND = 19523.9855 ANGLE = 51803.6219 DIHED = 75893.8243 1-4 NB = 25123.5417 1-4 EEL = 341276.6066 VDWAALS = 241025.2738 EELEC = -2930006.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 9330.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -1712541.8593 EKtot = 461975.5102 EPtot = -2174517.3695 BOND = 19563.8711 ANGLE = 51924.9567 DIHED = 75830.9885 1-4 NB = 25101.0827 1-4 EEL = 341196.4113 VDWAALS = 239554.1476 EELEC = -2927688.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 9331.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -1712543.9467 EKtot = 461872.5614 EPtot = -2174416.5081 BOND = 19413.5921 ANGLE = 52093.6778 DIHED = 75800.4963 1-4 NB = 24997.2983 1-4 EEL = 341012.9122 VDWAALS = 239957.9477 EELEC = -2927692.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 9332.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712550.2308 EKtot = 462596.7168 EPtot = -2175146.9476 BOND = 19367.9161 ANGLE = 51716.0885 DIHED = 75634.5474 1-4 NB = 25068.5125 1-4 EEL = 341510.0471 VDWAALS = 239222.5835 EELEC = -2927666.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 9333.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712550.9932 EKtot = 462866.2395 EPtot = -2175417.2326 BOND = 19202.6342 ANGLE = 51909.7758 DIHED = 75763.4701 1-4 NB = 25013.8876 1-4 EEL = 341158.0127 VDWAALS = 240663.8208 EELEC = -2929128.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 9334.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -1712549.2495 EKtot = 461923.8426 EPtot = -2174473.0920 BOND = 19538.1670 ANGLE = 51965.8589 DIHED = 75840.8906 1-4 NB = 25029.3990 1-4 EEL = 340929.8030 VDWAALS = 239772.9562 EELEC = -2927550.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 9335.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712548.7947 EKtot = 462387.4758 EPtot = -2174936.2706 BOND = 19718.2744 ANGLE = 51697.4052 DIHED = 75727.0757 1-4 NB = 25076.2205 1-4 EEL = 341356.7546 VDWAALS = 239862.7061 EELEC = -2928374.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 9336.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712548.1823 EKtot = 462689.0358 EPtot = -2175237.2181 BOND = 19563.8555 ANGLE = 51834.4396 DIHED = 75847.4055 1-4 NB = 25105.4695 1-4 EEL = 341163.4609 VDWAALS = 239669.7670 EELEC = -2928421.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 9337.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712549.9664 EKtot = 462658.1708 EPtot = -2175208.1371 BOND = 19404.0783 ANGLE = 51855.4664 DIHED = 75777.9838 1-4 NB = 25131.9376 1-4 EEL = 341045.8047 VDWAALS = 240760.2797 EELEC = -2929183.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 9338.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -1712550.1512 EKtot = 461930.8445 EPtot = -2174480.9957 BOND = 19531.9246 ANGLE = 51654.3515 DIHED = 75755.2666 1-4 NB = 25012.8612 1-4 EEL = 341166.6738 VDWAALS = 239643.3272 EELEC = -2927245.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 9339.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712548.9071 EKtot = 462224.3550 EPtot = -2174773.2621 BOND = 19706.7929 ANGLE = 51575.0022 DIHED = 75905.7705 1-4 NB = 25005.1297 1-4 EEL = 341070.3096 VDWAALS = 239210.6812 EELEC = -2927246.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 9340.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712549.1081 EKtot = 463003.1463 EPtot = -2175552.2544 BOND = 19299.6579 ANGLE = 51763.6581 DIHED = 75906.0164 1-4 NB = 25186.4441 1-4 EEL = 341773.0436 VDWAALS = 239248.4359 EELEC = -2928729.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 9341.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712547.4648 EKtot = 462204.9370 EPtot = -2174752.4019 BOND = 19663.2604 ANGLE = 51821.6600 DIHED = 75764.5866 1-4 NB = 25047.0551 1-4 EEL = 341333.6699 VDWAALS = 241432.6754 EELEC = -2929815.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 9342.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712547.0903 EKtot = 462333.3802 EPtot = -2174880.4705 BOND = 19562.4295 ANGLE = 52036.9299 DIHED = 75818.1436 1-4 NB = 25014.4830 1-4 EEL = 341481.7872 VDWAALS = 239270.9170 EELEC = -2928065.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 9343.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712551.0377 EKtot = 462885.9198 EPtot = -2175436.9575 BOND = 19517.5273 ANGLE = 51739.5400 DIHED = 75840.4269 1-4 NB = 25007.4736 1-4 EEL = 341193.9446 VDWAALS = 240129.3966 EELEC = -2928865.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 9344.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -1712549.0713 EKtot = 461938.9366 EPtot = -2174488.0080 BOND = 19517.8115 ANGLE = 52190.2500 DIHED = 75623.5008 1-4 NB = 24970.2532 1-4 EEL = 340832.3419 VDWAALS = 240416.8147 EELEC = -2928038.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 9345.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -1712549.7966 EKtot = 462162.9507 EPtot = -2174712.7473 BOND = 19739.0094 ANGLE = 51630.0578 DIHED = 75712.3609 1-4 NB = 25063.8624 1-4 EEL = 341235.7825 VDWAALS = 240715.7999 EELEC = -2928809.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 9346.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712553.0108 EKtot = 462663.1154 EPtot = -2175216.1262 BOND = 19671.6696 ANGLE = 51815.4231 DIHED = 75726.0173 1-4 NB = 25105.5109 1-4 EEL = 341339.1653 VDWAALS = 240254.4867 EELEC = -2929128.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 9347.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712549.4032 EKtot = 462268.8433 EPtot = -2174818.2466 BOND = 19465.5191 ANGLE = 51688.1667 DIHED = 75762.1122 1-4 NB = 25061.5029 1-4 EEL = 341362.2935 VDWAALS = 241465.3968 EELEC = -2929623.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 9348.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712549.2286 EKtot = 462272.8790 EPtot = -2174822.1077 BOND = 19493.1744 ANGLE = 51905.9105 DIHED = 75785.7628 1-4 NB = 24945.2116 1-4 EEL = 341398.4892 VDWAALS = 240747.6652 EELEC = -2929098.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 9349.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712546.9523 EKtot = 462274.1562 EPtot = -2174821.1086 BOND = 19671.6150 ANGLE = 51877.9506 DIHED = 75807.3379 1-4 NB = 24947.2039 1-4 EEL = 341130.0939 VDWAALS = 240279.9934 EELEC = -2928535.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 9350.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712548.3103 EKtot = 462585.9737 EPtot = -2175134.2840 BOND = 19395.0889 ANGLE = 51943.1880 DIHED = 75529.3988 1-4 NB = 25188.2127 1-4 EEL = 341371.1885 VDWAALS = 240022.2757 EELEC = -2928583.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 9351.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -1712543.9504 EKtot = 463068.0055 EPtot = -2175611.9559 BOND = 19572.1064 ANGLE = 51919.6686 DIHED = 75899.0782 1-4 NB = 24981.6160 1-4 EEL = 341322.3612 VDWAALS = 239921.7984 EELEC = -2929228.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 9352.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712552.3774 EKtot = 462296.7409 EPtot = -2174849.1184 BOND = 19385.7308 ANGLE = 51944.7093 DIHED = 75802.1303 1-4 NB = 24930.2389 1-4 EEL = 341201.2547 VDWAALS = 241207.3195 EELEC = -2929320.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 9353.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712546.7533 EKtot = 462401.3443 EPtot = -2174948.0976 BOND = 19711.0062 ANGLE = 51916.4866 DIHED = 75706.7453 1-4 NB = 25099.5433 1-4 EEL = 341110.8406 VDWAALS = 239375.6212 EELEC = -2927868.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 9354.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -1712550.3907 EKtot = 461978.6526 EPtot = -2174529.0433 BOND = 19361.1795 ANGLE = 52002.3321 DIHED = 75771.4554 1-4 NB = 25066.4008 1-4 EEL = 341141.8683 VDWAALS = 239178.6718 EELEC = -2927050.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 9355.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712549.7574 EKtot = 462198.7812 EPtot = -2174748.5386 BOND = 19559.1336 ANGLE = 52021.1494 DIHED = 76007.3000 1-4 NB = 25061.3962 1-4 EEL = 340996.5620 VDWAALS = 239100.8611 EELEC = -2927494.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 9356.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -1712553.5106 EKtot = 463279.6681 EPtot = -2175833.1788 BOND = 19580.3528 ANGLE = 51725.2769 DIHED = 75708.1322 1-4 NB = 25163.3567 1-4 EEL = 341254.7818 VDWAALS = 239612.9507 EELEC = -2928878.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 9357.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712551.5609 EKtot = 462448.3071 EPtot = -2174999.8680 BOND = 19527.2523 ANGLE = 51743.5814 DIHED = 75829.5383 1-4 NB = 24925.2440 1-4 EEL = 340992.2930 VDWAALS = 239510.1978 EELEC = -2927527.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 9358.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712552.9585 EKtot = 462371.9928 EPtot = -2174924.9513 BOND = 19452.0307 ANGLE = 51726.8894 DIHED = 75776.4185 1-4 NB = 25058.4944 1-4 EEL = 341193.1647 VDWAALS = 239870.7988 EELEC = -2928002.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 9359.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -1712555.0035 EKtot = 461866.4253 EPtot = -2174421.4288 BOND = 19300.5378 ANGLE = 51864.6779 DIHED = 75704.7235 1-4 NB = 25109.1556 1-4 EEL = 341137.8517 VDWAALS = 238876.1032 EELEC = -2926414.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 9360.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712550.4391 EKtot = 462125.0450 EPtot = -2174675.4841 BOND = 19430.8977 ANGLE = 52039.1701 DIHED = 75746.5010 1-4 NB = 25034.8043 1-4 EEL = 341030.9138 VDWAALS = 239035.2986 EELEC = -2926993.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 9361.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712542.8372 EKtot = 462214.7529 EPtot = -2174757.5901 BOND = 19505.0344 ANGLE = 51780.7755 DIHED = 75490.4805 1-4 NB = 25147.7371 1-4 EEL = 341064.1913 VDWAALS = 239223.3022 EELEC = -2926969.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 9362.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -1712545.9881 EKtot = 461629.4708 EPtot = -2174175.4589 BOND = 19393.3694 ANGLE = 51682.9978 DIHED = 75667.2662 1-4 NB = 25148.6379 1-4 EEL = 341509.1001 VDWAALS = 238860.1246 EELEC = -2926436.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 9363.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712547.3001 EKtot = 461747.9208 EPtot = -2174295.2209 BOND = 19503.7017 ANGLE = 51980.6458 DIHED = 75877.7182 1-4 NB = 25016.0632 1-4 EEL = 341228.3271 VDWAALS = 239372.1388 EELEC = -2927273.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 9364.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712542.2276 EKtot = 462249.8095 EPtot = -2174792.0371 BOND = 19545.5089 ANGLE = 51823.1161 DIHED = 75676.3948 1-4 NB = 25010.8276 1-4 EEL = 341458.0997 VDWAALS = 240859.4544 EELEC = -2929165.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 9365.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712549.3697 EKtot = 462749.9000 EPtot = -2175299.2697 BOND = 19622.1375 ANGLE = 51483.5008 DIHED = 75777.9625 1-4 NB = 24941.0899 1-4 EEL = 340960.8237 VDWAALS = 239823.0998 EELEC = -2927907.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 9366.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -1712546.9418 EKtot = 462828.5224 EPtot = -2175375.4642 BOND = 19515.7335 ANGLE = 51416.7679 DIHED = 75781.9144 1-4 NB = 25178.6342 1-4 EEL = 341326.9325 VDWAALS = 238887.9178 EELEC = -2927483.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 9367.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712553.5212 EKtot = 462952.0433 EPtot = -2175505.5645 BOND = 19407.5078 ANGLE = 51794.4892 DIHED = 75789.8433 1-4 NB = 25114.7630 1-4 EEL = 341399.4539 VDWAALS = 239897.2178 EELEC = -2928908.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 9368.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712551.9367 EKtot = 462849.5667 EPtot = -2175401.5034 BOND = 19628.4029 ANGLE = 51617.0787 DIHED = 75849.2346 1-4 NB = 25152.4513 1-4 EEL = 341358.7332 VDWAALS = 240079.0811 EELEC = -2929086.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 9369.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712553.1340 EKtot = 462701.0877 EPtot = -2175254.2217 BOND = 19508.2991 ANGLE = 51909.5636 DIHED = 75830.9625 1-4 NB = 25085.9722 1-4 EEL = 341420.5273 VDWAALS = 241220.5697 EELEC = -2930230.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 9370.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712551.7615 EKtot = 462093.8348 EPtot = -2174645.5963 BOND = 19414.5298 ANGLE = 51825.8293 DIHED = 75744.8660 1-4 NB = 25033.3262 1-4 EEL = 341237.8586 VDWAALS = 239424.8397 EELEC = -2927326.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 9371.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -1712549.6080 EKtot = 462998.6034 EPtot = -2175548.2114 BOND = 19559.0297 ANGLE = 51573.3081 DIHED = 75744.0758 1-4 NB = 25009.8214 1-4 EEL = 341053.1436 VDWAALS = 240814.6981 EELEC = -2929302.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 9372.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712546.9506 EKtot = 462026.6466 EPtot = -2174573.5972 BOND = 19418.6290 ANGLE = 51740.0214 DIHED = 75650.0397 1-4 NB = 25032.4691 1-4 EEL = 341080.5844 VDWAALS = 240144.2035 EELEC = -2927639.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 9373.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712541.9353 EKtot = 462459.0980 EPtot = -2175001.0333 BOND = 19417.5919 ANGLE = 52011.1220 DIHED = 75735.7808 1-4 NB = 25065.4751 1-4 EEL = 341179.0123 VDWAALS = 238154.7492 EELEC = -2926564.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 9374.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712550.6477 EKtot = 462617.3069 EPtot = -2175167.9546 BOND = 19386.0511 ANGLE = 51491.9409 DIHED = 75809.3596 1-4 NB = 25048.2390 1-4 EEL = 341107.9488 VDWAALS = 239395.4586 EELEC = -2927406.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 9375.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712548.2502 EKtot = 462540.5820 EPtot = -2175088.8322 BOND = 19368.7291 ANGLE = 51697.8435 DIHED = 75701.3244 1-4 NB = 25119.0085 1-4 EEL = 341193.3433 VDWAALS = 240093.6423 EELEC = -2928262.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 9376.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712547.5836 EKtot = 462100.8312 EPtot = -2174648.4148 BOND = 19632.1910 ANGLE = 51647.9661 DIHED = 75932.7311 1-4 NB = 25010.7627 1-4 EEL = 341088.0841 VDWAALS = 238727.2719 EELEC = -2926687.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 9377.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712547.8850 EKtot = 462736.9268 EPtot = -2175284.8117 BOND = 19574.3883 ANGLE = 51841.9668 DIHED = 75746.9171 1-4 NB = 24973.8424 1-4 EEL = 340965.2086 VDWAALS = 239440.0968 EELEC = -2927827.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 9378.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712552.5330 EKtot = 462979.6138 EPtot = -2175532.1468 BOND = 19454.5414 ANGLE = 51769.2830 DIHED = 75942.4038 1-4 NB = 25040.5669 1-4 EEL = 341191.1685 VDWAALS = 238299.8675 EELEC = -2927229.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 9379.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -1712546.4957 EKtot = 461523.2323 EPtot = -2174069.7280 BOND = 19582.8670 ANGLE = 51778.6732 DIHED = 75755.4860 1-4 NB = 25101.5639 1-4 EEL = 341405.8947 VDWAALS = 239269.2302 EELEC = -2926963.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 9380.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712550.6152 EKtot = 462409.4450 EPtot = -2174960.0602 BOND = 19400.4315 ANGLE = 51826.6908 DIHED = 75721.1479 1-4 NB = 25046.5832 1-4 EEL = 341106.4974 VDWAALS = 240610.7323 EELEC = -2928672.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 9381.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712549.5357 EKtot = 462322.4551 EPtot = -2174871.9907 BOND = 19356.7951 ANGLE = 51807.3834 DIHED = 75632.6821 1-4 NB = 25220.4035 1-4 EEL = 341618.0637 VDWAALS = 240284.7210 EELEC = -2928792.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 9382.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712552.4170 EKtot = 462494.3052 EPtot = -2175046.7222 BOND = 19541.1456 ANGLE = 51790.5292 DIHED = 75770.5324 1-4 NB = 24963.4305 1-4 EEL = 340980.6738 VDWAALS = 239711.3572 EELEC = -2927804.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 9383.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712542.0820 EKtot = 462187.6240 EPtot = -2174729.7060 BOND = 19485.9676 ANGLE = 51686.1799 DIHED = 75724.1269 1-4 NB = 25091.6099 1-4 EEL = 341305.3835 VDWAALS = 240169.2100 EELEC = -2928192.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 9384.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712547.8616 EKtot = 462323.6774 EPtot = -2174871.5391 BOND = 19664.4033 ANGLE = 51581.7466 DIHED = 75840.1790 1-4 NB = 24995.2674 1-4 EEL = 340966.4271 VDWAALS = 239496.9961 EELEC = -2927416.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 9385.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712544.3306 EKtot = 463089.5980 EPtot = -2175633.9286 BOND = 19463.9092 ANGLE = 51814.7303 DIHED = 75800.1756 1-4 NB = 24883.1290 1-4 EEL = 341129.1971 VDWAALS = 239775.3381 EELEC = -2928500.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 9386.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712547.4735 EKtot = 462575.0617 EPtot = -2175122.5351 BOND = 19480.2424 ANGLE = 51677.2928 DIHED = 75761.2405 1-4 NB = 25039.5672 1-4 EEL = 341111.1924 VDWAALS = 240339.8967 EELEC = -2928531.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 9387.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -1712544.8656 EKtot = 461667.2119 EPtot = -2174212.0774 BOND = 19544.5325 ANGLE = 51866.6462 DIHED = 75813.2552 1-4 NB = 25050.7025 1-4 EEL = 340976.9298 VDWAALS = 240536.2545 EELEC = -2928000.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 9388.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712548.9936 EKtot = 462334.4391 EPtot = -2174883.4327 BOND = 19638.8127 ANGLE = 51499.2754 DIHED = 75787.9001 1-4 NB = 25131.9542 1-4 EEL = 341345.1585 VDWAALS = 240769.3308 EELEC = -2929055.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 9389.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712551.2500 EKtot = 462421.4516 EPtot = -2174972.7017 BOND = 19441.9215 ANGLE = 51401.6443 DIHED = 75864.0298 1-4 NB = 25304.5256 1-4 EEL = 341327.1406 VDWAALS = 240810.1456 EELEC = -2929122.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 9390.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -1712550.0636 EKtot = 462324.1169 EPtot = -2174874.1804 BOND = 19498.5637 ANGLE = 52051.3385 DIHED = 75987.2812 1-4 NB = 25040.3908 1-4 EEL = 341073.5054 VDWAALS = 238591.9425 EELEC = -2927117.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 9391.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -1712549.4418 EKtot = 461934.9371 EPtot = -2174484.3789 BOND = 19307.1900 ANGLE = 51851.6136 DIHED = 75709.2208 1-4 NB = 25038.1382 1-4 EEL = 341181.1773 VDWAALS = 239550.2652 EELEC = -2927121.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 9392.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712544.6216 EKtot = 462745.4031 EPtot = -2175290.0247 BOND = 19772.3945 ANGLE = 51767.2787 DIHED = 75766.8414 1-4 NB = 24882.1734 1-4 EEL = 341009.0664 VDWAALS = 241302.8429 EELEC = -2929790.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 9393.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712542.4387 EKtot = 463211.2182 EPtot = -2175753.6570 BOND = 19558.9037 ANGLE = 51793.5356 DIHED = 75806.6614 1-4 NB = 25097.9126 1-4 EEL = 341292.6148 VDWAALS = 242006.3510 EELEC = -2931309.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 9394.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712540.4979 EKtot = 462728.9037 EPtot = -2175269.4016 BOND = 19717.7046 ANGLE = 51912.4736 DIHED = 75755.8926 1-4 NB = 25076.9076 1-4 EEL = 341248.4328 VDWAALS = 242101.5598 EELEC = -2931082.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 9395.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712546.3525 EKtot = 463365.5635 EPtot = -2175911.9160 BOND = 19634.2391 ANGLE = 51791.8895 DIHED = 75803.8026 1-4 NB = 24943.7164 1-4 EEL = 341186.4800 VDWAALS = 241419.1091 EELEC = -2930691.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 9396.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712544.5337 EKtot = 462508.9722 EPtot = -2175053.5059 BOND = 19495.7961 ANGLE = 51750.4621 DIHED = 75761.4398 1-4 NB = 25162.1376 1-4 EEL = 341498.5436 VDWAALS = 240876.9839 EELEC = -2929598.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 9397.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712547.4629 EKtot = 462170.4577 EPtot = -2174717.9206 BOND = 19432.0773 ANGLE = 52047.4891 DIHED = 75841.9867 1-4 NB = 25015.3885 1-4 EEL = 340977.9087 VDWAALS = 240091.1939 EELEC = -2928123.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 9398.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -1712548.0183 EKtot = 461834.0005 EPtot = -2174382.0188 BOND = 19451.0467 ANGLE = 51913.3066 DIHED = 75769.0022 1-4 NB = 25010.1209 1-4 EEL = 341103.5786 VDWAALS = 240224.4759 EELEC = -2927853.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 9399.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712548.6768 EKtot = 461906.8153 EPtot = -2174455.4921 BOND = 19685.1524 ANGLE = 51954.1891 DIHED = 75714.8241 1-4 NB = 25006.7956 1-4 EEL = 341159.1008 VDWAALS = 238999.1539 EELEC = -2926974.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 9400.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712549.4586 EKtot = 462816.4810 EPtot = -2175365.9396 BOND = 19874.8580 ANGLE = 51792.7934 DIHED = 75692.6703 1-4 NB = 24928.1482 1-4 EEL = 341251.7425 VDWAALS = 239651.2479 EELEC = -2928557.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 9401.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712549.3599 EKtot = 463203.6471 EPtot = -2175753.0069 BOND = 19278.5023 ANGLE = 51961.2497 DIHED = 75808.5530 1-4 NB = 25065.1676 1-4 EEL = 341188.0561 VDWAALS = 239224.3239 EELEC = -2928278.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 9402.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712543.5294 EKtot = 462744.6574 EPtot = -2175288.1867 BOND = 19619.8565 ANGLE = 51868.3818 DIHED = 75775.6469 1-4 NB = 25047.9942 1-4 EEL = 341339.6890 VDWAALS = 239538.9965 EELEC = -2928478.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 9403.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712543.8391 EKtot = 462152.4751 EPtot = -2174696.3142 BOND = 19551.1338 ANGLE = 51854.5517 DIHED = 75730.2960 1-4 NB = 25045.7192 1-4 EEL = 341221.3793 VDWAALS = 240817.4189 EELEC = -2928916.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 9404.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712541.1888 EKtot = 462666.9137 EPtot = -2175208.1025 BOND = 19581.8308 ANGLE = 52050.1627 DIHED = 75933.3109 1-4 NB = 25041.0039 1-4 EEL = 341192.6572 VDWAALS = 240910.7176 EELEC = -2929917.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 9405.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712546.4962 EKtot = 462528.9758 EPtot = -2175075.4720 BOND = 19632.9034 ANGLE = 51622.6540 DIHED = 75684.2567 1-4 NB = 25136.0147 1-4 EEL = 341493.0205 VDWAALS = 239622.1730 EELEC = -2928266.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 9406.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712550.4136 EKtot = 462471.5375 EPtot = -2175021.9511 BOND = 19389.5675 ANGLE = 51810.6819 DIHED = 75755.2417 1-4 NB = 25147.6978 1-4 EEL = 341235.9444 VDWAALS = 240577.6412 EELEC = -2928938.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 9407.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712553.4369 EKtot = 462788.9981 EPtot = -2175342.4351 BOND = 19772.3488 ANGLE = 51654.5047 DIHED = 75723.6511 1-4 NB = 24936.4917 1-4 EEL = 341186.8423 VDWAALS = 240377.9124 EELEC = -2928994.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 9408.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -1712550.2996 EKtot = 462089.1695 EPtot = -2174639.4690 BOND = 19190.8121 ANGLE = 51917.9894 DIHED = 75827.8239 1-4 NB = 25224.5953 1-4 EEL = 341235.0452 VDWAALS = 240028.7482 EELEC = -2928064.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 9409.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -1712547.0967 EKtot = 461979.8112 EPtot = -2174526.9079 BOND = 19421.0197 ANGLE = 51870.8804 DIHED = 75724.5291 1-4 NB = 25127.9138 1-4 EEL = 341282.2130 VDWAALS = 240898.3594 EELEC = -2928851.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 9410.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712548.3934 EKtot = 462669.4769 EPtot = -2175217.8702 BOND = 19378.1065 ANGLE = 51628.2198 DIHED = 75563.2072 1-4 NB = 25082.2510 1-4 EEL = 341481.9973 VDWAALS = 240066.7617 EELEC = -2928418.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 9411.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -1712543.1874 EKtot = 461624.9270 EPtot = -2174168.1143 BOND = 19607.3081 ANGLE = 51653.4283 DIHED = 75836.3637 1-4 NB = 25176.1223 1-4 EEL = 341558.5728 VDWAALS = 239111.3144 EELEC = -2927111.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 9412.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712546.4231 EKtot = 462642.5421 EPtot = -2175188.9652 BOND = 19704.2098 ANGLE = 51735.9882 DIHED = 75744.8163 1-4 NB = 25038.1625 1-4 EEL = 341038.3496 VDWAALS = 238719.2239 EELEC = -2927169.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 9413.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712549.6145 EKtot = 462228.7787 EPtot = -2174778.3932 BOND = 19606.8876 ANGLE = 51774.6420 DIHED = 75715.0068 1-4 NB = 25025.1593 1-4 EEL = 341058.8037 VDWAALS = 239811.2135 EELEC = -2927770.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 9414.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -1712544.4600 EKtot = 461557.6492 EPtot = -2174102.1091 BOND = 19523.9826 ANGLE = 51932.7211 DIHED = 75723.3541 1-4 NB = 25176.5001 1-4 EEL = 340998.6556 VDWAALS = 239545.7251 EELEC = -2927003.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 9415.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712552.2283 EKtot = 462745.5564 EPtot = -2175297.7847 BOND = 19520.1627 ANGLE = 51810.6106 DIHED = 75862.6667 1-4 NB = 25070.1563 1-4 EEL = 341278.4084 VDWAALS = 241043.8733 EELEC = -2929883.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 9416.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712549.6624 EKtot = 462876.5987 EPtot = -2175426.2611 BOND = 19629.0946 ANGLE = 51767.0347 DIHED = 75765.6117 1-4 NB = 25156.2083 1-4 EEL = 341507.9399 VDWAALS = 239872.8176 EELEC = -2929124.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 9417.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712553.6865 EKtot = 462643.8906 EPtot = -2175197.5771 BOND = 19533.7249 ANGLE = 51943.5212 DIHED = 75827.5419 1-4 NB = 25054.8537 1-4 EEL = 341223.6381 VDWAALS = 240419.3242 EELEC = -2929200.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 9418.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712550.8664 EKtot = 462958.4668 EPtot = -2175509.3332 BOND = 19707.1591 ANGLE = 51579.0834 DIHED = 75776.5599 1-4 NB = 25090.7612 1-4 EEL = 341326.8950 VDWAALS = 239801.7842 EELEC = -2928791.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 9419.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712551.4476 EKtot = 462298.2200 EPtot = -2174849.6676 BOND = 19712.4545 ANGLE = 52150.5184 DIHED = 75633.5401 1-4 NB = 25085.5409 1-4 EEL = 341128.8034 VDWAALS = 240387.5124 EELEC = -2928948.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 9420.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712548.7987 EKtot = 462216.4263 EPtot = -2174765.2250 BOND = 19685.2163 ANGLE = 51774.8950 DIHED = 75640.3140 1-4 NB = 25226.0016 1-4 EEL = 341364.0300 VDWAALS = 240116.0475 EELEC = -2928571.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 9421.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712553.6924 EKtot = 462814.6707 EPtot = -2175368.3631 BOND = 19614.5593 ANGLE = 51616.4952 DIHED = 75776.3905 1-4 NB = 25058.6002 1-4 EEL = 341218.0770 VDWAALS = 240063.6158 EELEC = -2928716.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 9422.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712548.2710 EKtot = 462861.0935 EPtot = -2175409.3645 BOND = 19644.9926 ANGLE = 51815.1052 DIHED = 75668.6818 1-4 NB = 25086.0134 1-4 EEL = 341143.9958 VDWAALS = 240778.3279 EELEC = -2929546.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 9423.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712550.8051 EKtot = 462845.1660 EPtot = -2175395.9710 BOND = 19726.6983 ANGLE = 51722.6721 DIHED = 75572.7005 1-4 NB = 24997.4251 1-4 EEL = 341052.2278 VDWAALS = 238375.6652 EELEC = -2926843.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 9424.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -1712541.8302 EKtot = 461891.0390 EPtot = -2174432.8692 BOND = 19604.4653 ANGLE = 51942.3478 DIHED = 75744.7178 1-4 NB = 25093.4593 1-4 EEL = 341280.0079 VDWAALS = 239106.1965 EELEC = -2927204.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 9425.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712540.1117 EKtot = 462355.1574 EPtot = -2174895.2690 BOND = 19737.8531 ANGLE = 52048.1382 DIHED = 75731.1168 1-4 NB = 24988.5746 1-4 EEL = 341027.6411 VDWAALS = 239587.7005 EELEC = -2928016.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 9426.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712549.0267 EKtot = 462274.1881 EPtot = -2174823.2148 BOND = 19520.2876 ANGLE = 51651.2317 DIHED = 75757.0691 1-4 NB = 25074.8253 1-4 EEL = 341074.1482 VDWAALS = 240504.6038 EELEC = -2928405.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 9427.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712547.8481 EKtot = 462911.4652 EPtot = -2175459.3134 BOND = 19604.0301 ANGLE = 51666.4304 DIHED = 75846.0355 1-4 NB = 24985.7368 1-4 EEL = 340847.6558 VDWAALS = 240963.3778 EELEC = -2929372.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 9428.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712550.5364 EKtot = 462866.9271 EPtot = -2175417.4635 BOND = 19682.5229 ANGLE = 51750.8630 DIHED = 75792.2043 1-4 NB = 24962.0944 1-4 EEL = 341008.0937 VDWAALS = 240519.8574 EELEC = -2929133.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 9429.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712552.6082 EKtot = 462552.0548 EPtot = -2175104.6630 BOND = 19468.6815 ANGLE = 51634.5728 DIHED = 75812.1807 1-4 NB = 25085.7451 1-4 EEL = 341498.3015 VDWAALS = 240808.5151 EELEC = -2929412.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 9430.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712548.0997 EKtot = 462601.2371 EPtot = -2175149.3369 BOND = 19757.9066 ANGLE = 51733.4747 DIHED = 75799.2273 1-4 NB = 25099.3371 1-4 EEL = 341233.5063 VDWAALS = 239625.2475 EELEC = -2928398.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 9431.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712547.6158 EKtot = 462527.0445 EPtot = -2175074.6603 BOND = 19622.2689 ANGLE = 51873.8872 DIHED = 75793.7808 1-4 NB = 25014.0405 1-4 EEL = 341183.1172 VDWAALS = 240976.0394 EELEC = -2929537.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 9432.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712547.1215 EKtot = 462636.4200 EPtot = -2175183.5415 BOND = 19845.2361 ANGLE = 51990.3744 DIHED = 75684.8503 1-4 NB = 25094.0266 1-4 EEL = 341244.2577 VDWAALS = 240142.7567 EELEC = -2929185.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 9433.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -1712550.5613 EKtot = 462071.1116 EPtot = -2174621.6729 BOND = 19562.0719 ANGLE = 52086.6646 DIHED = 75851.4607 1-4 NB = 25054.1129 1-4 EEL = 341159.0139 VDWAALS = 239515.5377 EELEC = -2927850.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 9434.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -1712548.2536 EKtot = 461672.5643 EPtot = -2174220.8179 BOND = 19484.4384 ANGLE = 52108.4186 DIHED = 75762.3788 1-4 NB = 25033.6549 1-4 EEL = 341121.3905 VDWAALS = 239300.1867 EELEC = -2927031.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 9435.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712554.2800 EKtot = 462782.5417 EPtot = -2175336.8217 BOND = 19461.9320 ANGLE = 51823.1713 DIHED = 75731.9746 1-4 NB = 25125.9397 1-4 EEL = 341295.7808 VDWAALS = 240146.0388 EELEC = -2928921.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 9436.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712551.3966 EKtot = 463037.3830 EPtot = -2175588.7797 BOND = 19336.3479 ANGLE = 51872.2446 DIHED = 75694.6320 1-4 NB = 25170.2038 1-4 EEL = 341162.2439 VDWAALS = 239685.1610 EELEC = -2928509.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 9437.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712550.0355 EKtot = 462024.3550 EPtot = -2174574.3905 BOND = 19501.4997 ANGLE = 51835.6273 DIHED = 75820.4767 1-4 NB = 25086.2077 1-4 EEL = 341036.7525 VDWAALS = 239184.2693 EELEC = -2927039.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 9438.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -1712544.6722 EKtot = 461658.7730 EPtot = -2174203.4452 BOND = 19707.2598 ANGLE = 52221.6782 DIHED = 75754.5126 1-4 NB = 24950.3694 1-4 EEL = 340813.7874 VDWAALS = 240930.6195 EELEC = -2928581.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 9439.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712545.4230 EKtot = 462014.3677 EPtot = -2174559.7907 BOND = 19649.1860 ANGLE = 52248.7359 DIHED = 75632.3683 1-4 NB = 25071.4769 1-4 EEL = 340940.5352 VDWAALS = 240244.7583 EELEC = -2928346.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 9440.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712549.2605 EKtot = 463094.7322 EPtot = -2175643.9926 BOND = 19720.2278 ANGLE = 52005.2458 DIHED = 75658.1056 1-4 NB = 25143.6766 1-4 EEL = 341179.2233 VDWAALS = 240307.3420 EELEC = -2929657.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 9441.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1712551.0854 EKtot = 462308.8917 EPtot = -2174859.9771 BOND = 20032.0468 ANGLE = 51908.5426 DIHED = 75729.8957 1-4 NB = 25041.5311 1-4 EEL = 340916.1172 VDWAALS = 240609.9767 EELEC = -2929098.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 9442.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712554.3633 EKtot = 462924.5572 EPtot = -2175478.9205 BOND = 19707.6732 ANGLE = 51792.2610 DIHED = 75632.2284 1-4 NB = 25022.8484 1-4 EEL = 341022.6245 VDWAALS = 240563.1370 EELEC = -2929219.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 9443.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -1712547.6029 EKtot = 461273.5753 EPtot = -2173821.1782 BOND = 19614.3219 ANGLE = 52182.1979 DIHED = 75674.5508 1-4 NB = 25173.1280 1-4 EEL = 340934.4975 VDWAALS = 238279.7715 EELEC = -2925679.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 9444.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712549.8811 EKtot = 462490.3037 EPtot = -2175040.1849 BOND = 19761.7166 ANGLE = 51952.0667 DIHED = 75834.7257 1-4 NB = 25038.0017 1-4 EEL = 341151.0747 VDWAALS = 240111.4486 EELEC = -2928889.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 9445.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712551.1067 EKtot = 462992.9385 EPtot = -2175544.0452 BOND = 19662.7001 ANGLE = 51800.1917 DIHED = 75742.9219 1-4 NB = 25123.5000 1-4 EEL = 341145.7471 VDWAALS = 239335.0129 EELEC = -2928354.1189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 9446.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712543.9487 EKtot = 462484.5460 EPtot = -2175028.4948 BOND = 19653.9672 ANGLE = 52002.9756 DIHED = 75788.9361 1-4 NB = 25055.6509 1-4 EEL = 341281.2257 VDWAALS = 240369.4433 EELEC = -2929180.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 9447.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712546.0759 EKtot = 462445.6484 EPtot = -2174991.7243 BOND = 19578.8551 ANGLE = 51958.5472 DIHED = 75567.5740 1-4 NB = 25042.3061 1-4 EEL = 341248.5221 VDWAALS = 240140.7843 EELEC = -2928528.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 9448.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712551.3113 EKtot = 462180.5755 EPtot = -2174731.8868 BOND = 19639.6595 ANGLE = 51792.1234 DIHED = 75900.6964 1-4 NB = 25013.9085 1-4 EEL = 341177.6754 VDWAALS = 240280.1277 EELEC = -2928536.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 9449.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712549.6959 EKtot = 463152.3419 EPtot = -2175702.0378 BOND = 19542.1952 ANGLE = 51906.9753 DIHED = 75786.8595 1-4 NB = 25133.6906 1-4 EEL = 340951.7577 VDWAALS = 240609.7121 EELEC = -2929633.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 9450.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712545.8592 EKtot = 462222.6277 EPtot = -2174768.4869 BOND = 19560.4762 ANGLE = 51841.7288 DIHED = 75777.7420 1-4 NB = 25075.2512 1-4 EEL = 341287.4674 VDWAALS = 239326.7064 EELEC = -2927637.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 9451.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712551.0994 EKtot = 462813.0290 EPtot = -2175364.1283 BOND = 19626.4695 ANGLE = 51926.3106 DIHED = 75765.7720 1-4 NB = 25113.6131 1-4 EEL = 341052.4639 VDWAALS = 240512.3727 EELEC = -2929361.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 9452.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712545.6331 EKtot = 462138.9523 EPtot = -2174684.5853 BOND = 19513.3652 ANGLE = 52017.0997 DIHED = 75850.8398 1-4 NB = 25113.1257 1-4 EEL = 341022.8570 VDWAALS = 239732.1454 EELEC = -2927934.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 9453.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712552.3306 EKtot = 462300.6249 EPtot = -2174852.9555 BOND = 19589.9483 ANGLE = 51965.2983 DIHED = 75748.8650 1-4 NB = 25133.9522 1-4 EEL = 341118.6291 VDWAALS = 240121.6504 EELEC = -2928531.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 9454.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712554.9157 EKtot = 463257.4633 EPtot = -2175812.3790 BOND = 19438.4842 ANGLE = 51758.0139 DIHED = 75791.1661 1-4 NB = 25078.4201 1-4 EEL = 341315.0753 VDWAALS = 239386.9946 EELEC = -2928580.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 9455.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712546.0416 EKtot = 462843.6237 EPtot = -2175389.6653 BOND = 19677.9223 ANGLE = 51941.2339 DIHED = 75740.5844 1-4 NB = 25082.1863 1-4 EEL = 341251.7612 VDWAALS = 240837.7807 EELEC = -2929921.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 9456.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -1712551.6996 EKtot = 463556.8638 EPtot = -2176108.5634 BOND = 19619.9003 ANGLE = 52048.8417 DIHED = 75748.9691 1-4 NB = 25036.7905 1-4 EEL = 340973.6606 VDWAALS = 241748.7997 EELEC = -2931285.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 9457.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712546.6455 EKtot = 462631.7635 EPtot = -2175178.4090 BOND = 19671.7017 ANGLE = 52113.5123 DIHED = 75754.9905 1-4 NB = 25069.4838 1-4 EEL = 341048.4007 VDWAALS = 240180.7485 EELEC = -2929017.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 9458.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712549.8525 EKtot = 462023.2397 EPtot = -2174573.0923 BOND = 19541.0614 ANGLE = 52333.3636 DIHED = 75611.9820 1-4 NB = 24942.2895 1-4 EEL = 341088.6421 VDWAALS = 239254.1255 EELEC = -2927344.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 9459.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712547.0611 EKtot = 462056.4014 EPtot = -2174603.4625 BOND = 19674.7805 ANGLE = 52127.7504 DIHED = 75871.3245 1-4 NB = 25033.5456 1-4 EEL = 341267.1289 VDWAALS = 239511.4865 EELEC = -2928089.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 9460.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712547.4373 EKtot = 462750.1035 EPtot = -2175297.5409 BOND = 19722.4139 ANGLE = 52048.5663 DIHED = 75769.4529 1-4 NB = 25073.2713 1-4 EEL = 341045.3507 VDWAALS = 240475.9026 EELEC = -2929432.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 9461.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712548.4141 EKtot = 462542.3559 EPtot = -2175090.7700 BOND = 19681.0501 ANGLE = 51892.0451 DIHED = 75711.7788 1-4 NB = 25102.0788 1-4 EEL = 340943.6513 VDWAALS = 240798.5965 EELEC = -2929219.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 9462.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -1712540.4839 EKtot = 461811.7289 EPtot = -2174352.2128 BOND = 19794.3080 ANGLE = 52270.5371 DIHED = 75775.2186 1-4 NB = 25083.5076 1-4 EEL = 341130.1247 VDWAALS = 241438.1841 EELEC = -2929844.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 9463.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712542.8298 EKtot = 462592.7321 EPtot = -2175135.5619 BOND = 19538.8528 ANGLE = 52231.9503 DIHED = 75629.1412 1-4 NB = 25015.3044 1-4 EEL = 341194.4546 VDWAALS = 240845.2893 EELEC = -2929590.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 9464.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712550.1605 EKtot = 462699.4156 EPtot = -2175249.5761 BOND = 19522.7817 ANGLE = 52114.7334 DIHED = 75645.1093 1-4 NB = 25058.7460 1-4 EEL = 341210.6706 VDWAALS = 240342.8627 EELEC = -2929144.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 9465.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712548.9083 EKtot = 462794.3910 EPtot = -2175343.2993 BOND = 19529.3018 ANGLE = 52068.5889 DIHED = 75628.9531 1-4 NB = 25178.7087 1-4 EEL = 341432.5219 VDWAALS = 240621.4720 EELEC = -2929802.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 9466.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712550.8770 EKtot = 462531.3479 EPtot = -2175082.2248 BOND = 19632.4450 ANGLE = 51816.2917 DIHED = 75697.3403 1-4 NB = 25161.3747 1-4 EEL = 341134.8561 VDWAALS = 239239.0258 EELEC = -2927763.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 9467.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712544.7668 EKtot = 462613.6646 EPtot = -2175158.4314 BOND = 19510.9500 ANGLE = 51997.4110 DIHED = 75872.6241 1-4 NB = 25128.1120 1-4 EEL = 340994.1496 VDWAALS = 239729.7070 EELEC = -2928391.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 9468.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712552.2421 EKtot = 462888.1401 EPtot = -2175440.3821 BOND = 19502.1980 ANGLE = 52028.6219 DIHED = 75705.2455 1-4 NB = 25038.8993 1-4 EEL = 341291.7436 VDWAALS = 240348.5860 EELEC = -2929355.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 9469.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712551.7676 EKtot = 463037.7105 EPtot = -2175589.4781 BOND = 19473.5699 ANGLE = 51637.6109 DIHED = 76009.1814 1-4 NB = 25191.0322 1-4 EEL = 341286.1470 VDWAALS = 239978.8607 EELEC = -2929165.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 9470.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712548.2322 EKtot = 462291.6773 EPtot = -2174839.9095 BOND = 19573.8644 ANGLE = 52077.1545 DIHED = 75805.0141 1-4 NB = 25191.9473 1-4 EEL = 341539.7600 VDWAALS = 239638.7783 EELEC = -2928666.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 9471.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712551.0162 EKtot = 462513.4638 EPtot = -2175064.4800 BOND = 19700.5947 ANGLE = 52045.8274 DIHED = 75729.8519 1-4 NB = 24981.0411 1-4 EEL = 341202.0293 VDWAALS = 239204.7023 EELEC = -2927928.5268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 9472.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712546.8777 EKtot = 462952.4134 EPtot = -2175499.2911 BOND = 19746.8872 ANGLE = 51990.1751 DIHED = 75720.0170 1-4 NB = 24901.8642 1-4 EEL = 341053.8964 VDWAALS = 240626.4568 EELEC = -2929538.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 9473.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712552.4467 EKtot = 462563.5881 EPtot = -2175116.0348 BOND = 19715.4878 ANGLE = 51904.7555 DIHED = 75869.2096 1-4 NB = 24977.0105 1-4 EEL = 341240.0575 VDWAALS = 240219.2046 EELEC = -2929041.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 9474.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -1712551.6102 EKtot = 462216.4765 EPtot = -2174768.0866 BOND = 19729.4890 ANGLE = 51909.9209 DIHED = 75807.1685 1-4 NB = 25048.6228 1-4 EEL = 341441.6270 VDWAALS = 239289.8266 EELEC = -2927994.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 9475.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712547.6905 EKtot = 462502.8398 EPtot = -2175050.5303 BOND = 19574.6289 ANGLE = 52140.6904 DIHED = 75994.2007 1-4 NB = 25029.6678 1-4 EEL = 341086.4150 VDWAALS = 239973.9728 EELEC = -2928850.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 9476.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712551.5850 EKtot = 462755.3912 EPtot = -2175306.9762 BOND = 19806.1665 ANGLE = 52061.9153 DIHED = 75743.4149 1-4 NB = 25063.0303 1-4 EEL = 341410.4721 VDWAALS = 240595.0860 EELEC = -2929987.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 9477.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712547.9756 EKtot = 462668.4289 EPtot = -2175216.4045 BOND = 19562.9326 ANGLE = 51980.4566 DIHED = 75938.1932 1-4 NB = 25081.1011 1-4 EEL = 341130.7864 VDWAALS = 240403.0929 EELEC = -2929312.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 9478.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712554.0620 EKtot = 462864.4361 EPtot = -2175418.4981 BOND = 19748.4919 ANGLE = 51999.6706 DIHED = 75815.3271 1-4 NB = 25094.7320 1-4 EEL = 341397.6953 VDWAALS = 240773.6489 EELEC = -2930248.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 9479.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712551.5126 EKtot = 462495.3662 EPtot = -2175046.8788 BOND = 19647.7934 ANGLE = 52258.2762 DIHED = 75767.9358 1-4 NB = 24998.4800 1-4 EEL = 341006.9025 VDWAALS = 238888.7865 EELEC = -2927615.0532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 9480.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712555.0131 EKtot = 463236.4510 EPtot = -2175791.4641 BOND = 19432.3132 ANGLE = 52093.1711 DIHED = 75572.1067 1-4 NB = 25215.1063 1-4 EEL = 341302.3069 VDWAALS = 239808.4093 EELEC = -2929214.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 9481.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712555.4150 EKtot = 462611.5405 EPtot = -2175166.9555 BOND = 19620.0114 ANGLE = 51791.5947 DIHED = 75848.9999 1-4 NB = 25025.7501 1-4 EEL = 341257.8455 VDWAALS = 238622.6238 EELEC = -2927333.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 9482.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712552.5151 EKtot = 463196.5245 EPtot = -2175749.0397 BOND = 19577.6765 ANGLE = 52157.8419 DIHED = 75620.3635 1-4 NB = 25084.5084 1-4 EEL = 341048.2504 VDWAALS = 240490.3442 EELEC = -2929728.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 9483.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712555.9430 EKtot = 462815.5450 EPtot = -2175371.4879 BOND = 19746.0030 ANGLE = 51753.6951 DIHED = 75723.5927 1-4 NB = 25085.9203 1-4 EEL = 341522.7360 VDWAALS = 240621.0186 EELEC = -2929824.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 9484.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712544.4788 EKtot = 462521.6259 EPtot = -2175066.1047 BOND = 19797.8602 ANGLE = 51718.2855 DIHED = 75752.9333 1-4 NB = 25020.0443 1-4 EEL = 341523.7407 VDWAALS = 240614.6076 EELEC = -2929493.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 9485.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712542.2814 EKtot = 462610.4849 EPtot = -2175152.7663 BOND = 19684.0043 ANGLE = 51820.8659 DIHED = 75719.8815 1-4 NB = 25038.0913 1-4 EEL = 341137.3364 VDWAALS = 240217.1855 EELEC = -2928770.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 9486.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712547.0681 EKtot = 462134.1880 EPtot = -2174681.2561 BOND = 19623.7593 ANGLE = 52062.0075 DIHED = 75894.2242 1-4 NB = 24913.7985 1-4 EEL = 341067.7983 VDWAALS = 240084.0672 EELEC = -2928326.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 9487.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712547.1310 EKtot = 462481.6460 EPtot = -2175028.7770 BOND = 19723.9460 ANGLE = 51781.9811 DIHED = 75856.4694 1-4 NB = 25093.9120 1-4 EEL = 340843.4684 VDWAALS = 239601.6023 EELEC = -2927930.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 9488.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712547.6011 EKtot = 463072.6666 EPtot = -2175620.2677 BOND = 19553.0141 ANGLE = 51995.0367 DIHED = 75592.4623 1-4 NB = 25165.7930 1-4 EEL = 341190.5947 VDWAALS = 240280.7991 EELEC = -2929397.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 9489.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712548.0869 EKtot = 463141.7119 EPtot = -2175689.7988 BOND = 19553.8807 ANGLE = 51976.3688 DIHED = 75618.7107 1-4 NB = 25081.6183 1-4 EEL = 341327.3659 VDWAALS = 240469.2396 EELEC = -2929716.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 9490.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712552.8580 EKtot = 462481.1453 EPtot = -2175034.0034 BOND = 19614.9372 ANGLE = 51890.8831 DIHED = 75698.8164 1-4 NB = 25063.0024 1-4 EEL = 341280.1662 VDWAALS = 239788.2955 EELEC = -2928370.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 9491.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712550.2826 EKtot = 462806.3323 EPtot = -2175356.6149 BOND = 19648.4793 ANGLE = 51861.6111 DIHED = 75711.5161 1-4 NB = 25045.0188 1-4 EEL = 341062.2161 VDWAALS = 239023.1210 EELEC = -2927708.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 9492.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712550.6897 EKtot = 462128.2815 EPtot = -2174678.9712 BOND = 19445.1706 ANGLE = 51953.5810 DIHED = 75808.7284 1-4 NB = 25247.2277 1-4 EEL = 341305.7669 VDWAALS = 239169.2425 EELEC = -2927608.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 9493.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712552.9731 EKtot = 462033.0698 EPtot = -2174586.0429 BOND = 19400.7353 ANGLE = 51816.5272 DIHED = 75828.2098 1-4 NB = 25060.0448 1-4 EEL = 341348.5750 VDWAALS = 239959.4891 EELEC = -2927999.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 9494.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712549.6020 EKtot = 461744.4693 EPtot = -2174294.0713 BOND = 19542.9827 ANGLE = 51881.7264 DIHED = 75688.0386 1-4 NB = 25116.5190 1-4 EEL = 341322.8059 VDWAALS = 240514.5736 EELEC = -2928360.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 9495.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712558.1822 EKtot = 462651.4033 EPtot = -2175209.5855 BOND = 19443.1504 ANGLE = 51975.8168 DIHED = 75791.6567 1-4 NB = 25109.2177 1-4 EEL = 341133.1566 VDWAALS = 239814.9764 EELEC = -2928477.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 9496.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -1712552.0932 EKtot = 461887.9907 EPtot = -2174440.0839 BOND = 19438.6378 ANGLE = 51826.3591 DIHED = 75719.2331 1-4 NB = 25060.1494 1-4 EEL = 341289.7500 VDWAALS = 239946.8425 EELEC = -2927721.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 9497.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712549.2624 EKtot = 462302.3232 EPtot = -2174851.5856 BOND = 19383.0883 ANGLE = 51985.1652 DIHED = 75599.8980 1-4 NB = 25079.6693 1-4 EEL = 341175.4949 VDWAALS = 240015.6129 EELEC = -2928090.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 9498.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712549.5492 EKtot = 462195.3677 EPtot = -2174744.9169 BOND = 19608.9866 ANGLE = 51761.2406 DIHED = 75652.6480 1-4 NB = 25062.7260 1-4 EEL = 341261.5678 VDWAALS = 240117.8640 EELEC = -2928209.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 9499.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712544.8368 EKtot = 462272.8601 EPtot = -2174817.6969 BOND = 19583.1871 ANGLE = 51961.2316 DIHED = 75632.4408 1-4 NB = 25066.9962 1-4 EEL = 341240.3339 VDWAALS = 239151.3299 EELEC = -2927453.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 9500.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712542.1090 EKtot = 462053.2434 EPtot = -2174595.3524 BOND = 19501.9533 ANGLE = 51841.3138 DIHED = 75915.2563 1-4 NB = 25070.2493 1-4 EEL = 340864.9813 VDWAALS = 239886.8202 EELEC = -2927675.9266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 9501.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712549.1907 EKtot = 462511.5135 EPtot = -2175060.7042 BOND = 19491.3787 ANGLE = 51669.0953 DIHED = 75669.0815 1-4 NB = 24972.9065 1-4 EEL = 341339.5405 VDWAALS = 239977.1034 EELEC = -2928179.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 9502.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712549.1014 EKtot = 462953.3958 EPtot = -2175502.4972 BOND = 19719.5994 ANGLE = 51405.6433 DIHED = 75745.3519 1-4 NB = 25066.8942 1-4 EEL = 341107.8727 VDWAALS = 239649.8856 EELEC = -2928197.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 9503.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -1712548.8437 EKtot = 461617.2847 EPtot = -2174166.1285 BOND = 19646.7279 ANGLE = 51924.2334 DIHED = 75777.6221 1-4 NB = 25013.3186 1-4 EEL = 341096.4338 VDWAALS = 239956.4267 EELEC = -2927580.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 9504.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -1712549.5379 EKtot = 461740.3637 EPtot = -2174289.9016 BOND = 19504.7029 ANGLE = 51938.0626 DIHED = 75843.4236 1-4 NB = 25107.1792 1-4 EEL = 341076.5628 VDWAALS = 240650.1617 EELEC = -2928409.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 9505.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712547.1738 EKtot = 461955.9746 EPtot = -2174503.1483 BOND = 19491.6110 ANGLE = 51708.9769 DIHED = 75733.2510 1-4 NB = 25192.1803 1-4 EEL = 341327.9337 VDWAALS = 239032.9868 EELEC = -2926990.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 9506.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712546.4532 EKtot = 462618.1139 EPtot = -2175164.5671 BOND = 19400.8708 ANGLE = 51882.3212 DIHED = 75742.3398 1-4 NB = 25092.8211 1-4 EEL = 341105.4212 VDWAALS = 239842.7382 EELEC = -2928231.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 9507.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -1712552.4337 EKtot = 463045.7484 EPtot = -2175598.1821 BOND = 19600.7618 ANGLE = 51793.8649 DIHED = 75682.1445 1-4 NB = 24978.7745 1-4 EEL = 341396.0086 VDWAALS = 240002.7832 EELEC = -2929052.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 9508.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712551.6242 EKtot = 462587.0868 EPtot = -2175138.7110 BOND = 19456.0027 ANGLE = 51866.0866 DIHED = 75707.4127 1-4 NB = 25102.3069 1-4 EEL = 341270.5273 VDWAALS = 239211.0546 EELEC = -2927752.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 9509.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -1712547.7403 EKtot = 461622.1872 EPtot = -2174169.9276 BOND = 19664.0293 ANGLE = 51833.5056 DIHED = 75897.9717 1-4 NB = 25021.8001 1-4 EEL = 340829.4785 VDWAALS = 240151.1760 EELEC = -2927567.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 9510.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712548.3270 EKtot = 462040.1406 EPtot = -2174588.4676 BOND = 19404.1309 ANGLE = 52088.2787 DIHED = 75772.5709 1-4 NB = 25135.5842 1-4 EEL = 341051.3477 VDWAALS = 240601.6448 EELEC = -2928642.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 9511.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712546.7663 EKtot = 462448.5610 EPtot = -2174995.3273 BOND = 19660.3357 ANGLE = 52239.0109 DIHED = 75728.3996 1-4 NB = 25026.0197 1-4 EEL = 341240.3790 VDWAALS = 241061.8334 EELEC = -2929951.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 9512.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712553.4085 EKtot = 462268.8266 EPtot = -2174822.2352 BOND = 19448.4822 ANGLE = 51599.4594 DIHED = 75864.0343 1-4 NB = 25124.7153 1-4 EEL = 341098.7274 VDWAALS = 239873.9166 EELEC = -2927831.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 9513.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712548.9112 EKtot = 463115.5827 EPtot = -2175664.4939 BOND = 19571.5049 ANGLE = 51930.2864 DIHED = 75725.9180 1-4 NB = 24983.3688 1-4 EEL = 341104.0184 VDWAALS = 239553.0996 EELEC = -2928532.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 9514.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712548.7935 EKtot = 462410.6413 EPtot = -2174959.4348 BOND = 19480.7862 ANGLE = 51719.5161 DIHED = 75801.1939 1-4 NB = 25115.7015 1-4 EEL = 341353.6999 VDWAALS = 240671.7142 EELEC = -2929102.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 9515.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712554.4407 EKtot = 462501.2826 EPtot = -2175055.7233 BOND = 19520.7593 ANGLE = 52039.7979 DIHED = 75647.8118 1-4 NB = 25005.5749 1-4 EEL = 341132.2905 VDWAALS = 240020.9113 EELEC = -2928422.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 9516.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712554.9937 EKtot = 462392.7323 EPtot = -2174947.7259 BOND = 19562.9632 ANGLE = 52030.3969 DIHED = 75806.4962 1-4 NB = 25080.9405 1-4 EEL = 341204.9254 VDWAALS = 239165.5511 EELEC = -2927798.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 9517.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712549.8014 EKtot = 462922.4141 EPtot = -2175472.2155 BOND = 19705.7397 ANGLE = 52048.1539 DIHED = 75631.6753 1-4 NB = 25008.7067 1-4 EEL = 341329.4653 VDWAALS = 241756.7300 EELEC = -2930952.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 9518.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712553.1182 EKtot = 462564.0601 EPtot = -2175117.1783 BOND = 19665.8329 ANGLE = 51831.1480 DIHED = 75868.3006 1-4 NB = 25075.3939 1-4 EEL = 341329.4571 VDWAALS = 239236.5513 EELEC = -2928123.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 9519.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712553.9048 EKtot = 462404.7644 EPtot = -2174958.6692 BOND = 19594.7602 ANGLE = 51847.9316 DIHED = 75667.2429 1-4 NB = 25154.0351 1-4 EEL = 341509.7013 VDWAALS = 239985.7937 EELEC = -2928718.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 9520.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712546.5579 EKtot = 462060.3465 EPtot = -2174606.9044 BOND = 19655.5272 ANGLE = 51853.6129 DIHED = 75769.9415 1-4 NB = 25104.2046 1-4 EEL = 341258.8587 VDWAALS = 239599.4590 EELEC = -2927848.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 9521.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712549.7139 EKtot = 462496.8383 EPtot = -2175046.5522 BOND = 19667.6235 ANGLE = 51837.7458 DIHED = 75801.1860 1-4 NB = 25077.1638 1-4 EEL = 341543.6600 VDWAALS = 240646.1021 EELEC = -2929620.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 9522.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712547.2649 EKtot = 462103.0365 EPtot = -2174650.3014 BOND = 19628.4686 ANGLE = 51967.0759 DIHED = 75815.8358 1-4 NB = 25076.7809 1-4 EEL = 341382.5553 VDWAALS = 239831.9470 EELEC = -2928352.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 9523.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -1712547.5528 EKtot = 462748.5475 EPtot = -2175296.1002 BOND = 19593.7202 ANGLE = 51997.2184 DIHED = 75906.4871 1-4 NB = 25057.8429 1-4 EEL = 341363.3665 VDWAALS = 240297.4459 EELEC = -2929512.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 9524.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712550.2868 EKtot = 462673.0921 EPtot = -2175223.3789 BOND = 19566.9162 ANGLE = 51915.3314 DIHED = 75692.0250 1-4 NB = 25106.9719 1-4 EEL = 341272.9478 VDWAALS = 239986.0120 EELEC = -2928763.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 9525.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712550.7905 EKtot = 463025.9178 EPtot = -2175576.7083 BOND = 19576.7180 ANGLE = 51571.3587 DIHED = 75782.5840 1-4 NB = 25033.8861 1-4 EEL = 341197.6087 VDWAALS = 240474.7827 EELEC = -2929213.6466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 9526.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712551.1042 EKtot = 463165.2687 EPtot = -2175716.3730 BOND = 19444.3478 ANGLE = 51981.3565 DIHED = 75817.2402 1-4 NB = 25106.9512 1-4 EEL = 341209.6580 VDWAALS = 239810.5756 EELEC = -2929086.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 9527.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712549.9260 EKtot = 462247.1580 EPtot = -2174797.0840 BOND = 19420.8183 ANGLE = 52103.4882 DIHED = 75629.8658 1-4 NB = 25177.5641 1-4 EEL = 341117.4034 VDWAALS = 239470.5788 EELEC = -2927716.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 9528.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712547.1430 EKtot = 462843.3674 EPtot = -2175390.5103 BOND = 19623.7328 ANGLE = 51961.8208 DIHED = 75883.1169 1-4 NB = 24959.4202 1-4 EEL = 340916.0271 VDWAALS = 240546.9720 EELEC = -2929281.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 9529.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712548.1298 EKtot = 461900.5741 EPtot = -2174448.7039 BOND = 19686.5879 ANGLE = 51722.0719 DIHED = 75707.6118 1-4 NB = 25045.9871 1-4 EEL = 341439.3854 VDWAALS = 240501.8282 EELEC = -2928552.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 9530.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -1712545.1689 EKtot = 461422.1814 EPtot = -2173967.3504 BOND = 19591.8401 ANGLE = 51952.4402 DIHED = 75662.0054 1-4 NB = 24988.8836 1-4 EEL = 341065.6642 VDWAALS = 240183.9061 EELEC = -2927412.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 9531.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -1712546.3168 EKtot = 462162.1360 EPtot = -2174708.4529 BOND = 19593.1496 ANGLE = 51892.3712 DIHED = 75767.0188 1-4 NB = 25101.8928 1-4 EEL = 341143.7301 VDWAALS = 239939.2560 EELEC = -2928145.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 9532.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712554.3486 EKtot = 462992.3430 EPtot = -2175546.6916 BOND = 19560.2816 ANGLE = 51619.7009 DIHED = 75709.7763 1-4 NB = 25061.7470 1-4 EEL = 341323.0357 VDWAALS = 239839.9188 EELEC = -2928661.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 9533.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712545.8598 EKtot = 461957.0305 EPtot = -2174502.8903 BOND = 19614.6105 ANGLE = 51731.9471 DIHED = 75700.8871 1-4 NB = 25159.4772 1-4 EEL = 341307.8363 VDWAALS = 240618.4693 EELEC = -2928636.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 9534.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -1712539.1291 EKtot = 462381.4411 EPtot = -2174920.5703 BOND = 19631.4580 ANGLE = 51977.0256 DIHED = 75753.6285 1-4 NB = 25087.5741 1-4 EEL = 341304.4610 VDWAALS = 241052.5823 EELEC = -2929727.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 9535.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712546.0761 EKtot = 462542.4476 EPtot = -2175088.5237 BOND = 19396.9055 ANGLE = 52036.1881 DIHED = 76034.2344 1-4 NB = 25081.9366 1-4 EEL = 341309.4824 VDWAALS = 239364.0851 EELEC = -2928311.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 9536.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712548.4378 EKtot = 462952.1541 EPtot = -2175500.5919 BOND = 19512.6352 ANGLE = 51884.4230 DIHED = 75544.7235 1-4 NB = 25089.7127 1-4 EEL = 341362.5898 VDWAALS = 238333.1442 EELEC = -2927227.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 9537.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712544.4591 EKtot = 462907.5921 EPtot = -2175452.0513 BOND = 19721.1991 ANGLE = 51867.8828 DIHED = 75686.4841 1-4 NB = 25032.9407 1-4 EEL = 341141.5983 VDWAALS = 239995.1299 EELEC = -2928897.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 9538.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -1712549.5298 EKtot = 463608.3444 EPtot = -2176157.8742 BOND = 19480.8026 ANGLE = 51927.5580 DIHED = 75735.9395 1-4 NB = 25038.2429 1-4 EEL = 341280.8345 VDWAALS = 239662.7952 EELEC = -2929284.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 9539.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -1712550.3491 EKtot = 463319.5625 EPtot = -2175869.9116 BOND = 19342.8374 ANGLE = 51821.4802 DIHED = 75703.8256 1-4 NB = 25214.8715 1-4 EEL = 341724.5266 VDWAALS = 239952.0194 EELEC = -2929629.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 9540.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712551.4198 EKtot = 462006.7216 EPtot = -2174558.1414 BOND = 19618.7020 ANGLE = 51917.8027 DIHED = 75766.0362 1-4 NB = 25106.9529 1-4 EEL = 341453.9307 VDWAALS = 237943.9548 EELEC = -2926365.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 9541.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712551.4884 EKtot = 462613.1145 EPtot = -2175164.6029 BOND = 19422.2088 ANGLE = 52392.7860 DIHED = 75682.2636 1-4 NB = 25091.2195 1-4 EEL = 341173.8480 VDWAALS = 239550.4683 EELEC = -2928477.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 9542.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712546.9264 EKtot = 462677.5814 EPtot = -2175224.5078 BOND = 19446.2866 ANGLE = 51844.4826 DIHED = 75863.2362 1-4 NB = 25266.0570 1-4 EEL = 341555.7786 VDWAALS = 239752.8442 EELEC = -2928953.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 9543.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712552.4169 EKtot = 462721.1420 EPtot = -2175273.5590 BOND = 19488.5412 ANGLE = 51958.8814 DIHED = 75775.8469 1-4 NB = 25065.6822 1-4 EEL = 341263.5347 VDWAALS = 240757.4747 EELEC = -2929583.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 9544.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712540.8669 EKtot = 462426.1345 EPtot = -2174967.0014 BOND = 19424.5461 ANGLE = 51773.3531 DIHED = 75777.9708 1-4 NB = 25229.1146 1-4 EEL = 341524.3840 VDWAALS = 240078.4217 EELEC = -2928774.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 9545.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -1712541.1652 EKtot = 461932.9859 EPtot = -2174474.1511 BOND = 19483.5684 ANGLE = 52208.8169 DIHED = 75645.6271 1-4 NB = 25168.3190 1-4 EEL = 341184.9525 VDWAALS = 239806.7953 EELEC = -2927972.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 9546.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712542.4973 EKtot = 462723.1823 EPtot = -2175265.6796 BOND = 19585.1421 ANGLE = 51750.6833 DIHED = 75726.8748 1-4 NB = 25038.1490 1-4 EEL = 341150.7917 VDWAALS = 239968.8691 EELEC = -2928486.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 9547.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712548.6736 EKtot = 462200.4795 EPtot = -2174749.1531 BOND = 19453.7554 ANGLE = 51964.9129 DIHED = 75856.8873 1-4 NB = 25056.5587 1-4 EEL = 340987.2071 VDWAALS = 240323.6905 EELEC = -2928392.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 9548.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712549.3096 EKtot = 462151.6452 EPtot = -2174700.9548 BOND = 19532.4177 ANGLE = 51797.3447 DIHED = 75667.2697 1-4 NB = 24990.6241 1-4 EEL = 341127.6692 VDWAALS = 239246.2422 EELEC = -2927062.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 9549.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -1712546.9230 EKtot = 462122.9561 EPtot = -2174669.8791 BOND = 19548.1404 ANGLE = 51638.4706 DIHED = 75935.1414 1-4 NB = 25172.5521 1-4 EEL = 341151.6238 VDWAALS = 239421.2222 EELEC = -2927537.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 9550.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -1712546.3785 EKtot = 461964.7532 EPtot = -2174511.1317 BOND = 19684.5808 ANGLE = 51771.4856 DIHED = 75874.2604 1-4 NB = 25038.3959 1-4 EEL = 340991.1508 VDWAALS = 240127.0885 EELEC = -2927998.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 9551.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712548.2789 EKtot = 462944.1461 EPtot = -2175492.4250 BOND = 19483.7008 ANGLE = 51821.6449 DIHED = 75843.4477 1-4 NB = 25070.2584 1-4 EEL = 340944.5626 VDWAALS = 240318.9486 EELEC = -2928974.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 9552.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712544.8199 EKtot = 462653.5285 EPtot = -2175198.3484 BOND = 19620.7281 ANGLE = 51872.8295 DIHED = 75650.7582 1-4 NB = 25013.4797 1-4 EEL = 341246.4021 VDWAALS = 239547.1137 EELEC = -2928149.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 9553.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -1712546.3021 EKtot = 461867.4544 EPtot = -2174413.7565 BOND = 19639.8169 ANGLE = 51881.2682 DIHED = 75654.3933 1-4 NB = 25124.6863 1-4 EEL = 341454.8525 VDWAALS = 239900.5334 EELEC = -2928069.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 9554.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712543.6400 EKtot = 462291.7298 EPtot = -2174835.3698 BOND = 19464.0552 ANGLE = 52023.0885 DIHED = 75819.9281 1-4 NB = 24957.5658 1-4 EEL = 341087.3720 VDWAALS = 240281.0176 EELEC = -2928468.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 9555.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -1712540.8354 EKtot = 461953.5995 EPtot = -2174494.4349 BOND = 19449.8050 ANGLE = 51751.9389 DIHED = 75918.6865 1-4 NB = 25215.8480 1-4 EEL = 341371.9486 VDWAALS = 240039.2927 EELEC = -2928241.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 9556.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712545.9289 EKtot = 462420.9160 EPtot = -2174966.8448 BOND = 19482.8456 ANGLE = 51748.9684 DIHED = 75722.2106 1-4 NB = 25050.2270 1-4 EEL = 341465.8361 VDWAALS = 241201.8518 EELEC = -2929638.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 9557.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712544.7650 EKtot = 462879.3641 EPtot = -2175424.1291 BOND = 19550.0827 ANGLE = 52140.2864 DIHED = 75769.9562 1-4 NB = 24892.4128 1-4 EEL = 341208.7595 VDWAALS = 241215.0457 EELEC = -2930200.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 9558.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712549.0120 EKtot = 462493.6719 EPtot = -2175042.6839 BOND = 19417.7406 ANGLE = 51627.3825 DIHED = 75707.9965 1-4 NB = 25036.2857 1-4 EEL = 341160.7377 VDWAALS = 240027.2243 EELEC = -2928020.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 9559.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -1712548.6438 EKtot = 462366.2768 EPtot = -2174914.9206 BOND = 19379.7504 ANGLE = 52015.1623 DIHED = 75843.2681 1-4 NB = 25003.5614 1-4 EEL = 341191.8506 VDWAALS = 240816.4726 EELEC = -2929164.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 9560.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712544.5989 EKtot = 462391.3105 EPtot = -2174935.9094 BOND = 19512.9709 ANGLE = 52023.9641 DIHED = 75755.3531 1-4 NB = 24966.6992 1-4 EEL = 341123.6524 VDWAALS = 239479.9098 EELEC = -2927798.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 9561.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712548.5876 EKtot = 462666.1333 EPtot = -2175214.7210 BOND = 19458.7417 ANGLE = 51975.6309 DIHED = 75813.9650 1-4 NB = 25095.7800 1-4 EEL = 341215.2515 VDWAALS = 240616.4180 EELEC = -2929390.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 9562.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712549.0137 EKtot = 462405.1635 EPtot = -2174954.1772 BOND = 19573.1393 ANGLE = 51789.6942 DIHED = 75751.8498 1-4 NB = 25087.8818 1-4 EEL = 341320.9634 VDWAALS = 239718.9405 EELEC = -2928196.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 9563.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712545.1312 EKtot = 461988.7452 EPtot = -2174533.8764 BOND = 19491.1302 ANGLE = 52224.5942 DIHED = 75835.5550 1-4 NB = 25019.6279 1-4 EEL = 341284.5192 VDWAALS = 239838.6485 EELEC = -2928227.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 9564.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -1712550.1651 EKtot = 463208.8865 EPtot = -2175759.0516 BOND = 19434.1656 ANGLE = 51858.6657 DIHED = 75498.3952 1-4 NB = 25119.3775 1-4 EEL = 341211.7057 VDWAALS = 239930.4015 EELEC = -2928811.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 9565.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712546.6264 EKtot = 462346.9631 EPtot = -2174893.5894 BOND = 19537.8096 ANGLE = 51816.0640 DIHED = 75775.9261 1-4 NB = 25055.2423 1-4 EEL = 341218.8622 VDWAALS = 240047.8699 EELEC = -2928345.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 9566.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712543.4378 EKtot = 462541.7118 EPtot = -2175085.1497 BOND = 19556.3936 ANGLE = 51964.1415 DIHED = 75550.4552 1-4 NB = 25085.3956 1-4 EEL = 341329.8694 VDWAALS = 239768.8263 EELEC = -2928340.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 9567.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712543.7115 EKtot = 462769.7808 EPtot = -2175313.4922 BOND = 19538.0070 ANGLE = 52097.0299 DIHED = 75864.5946 1-4 NB = 25151.8581 1-4 EEL = 341317.8180 VDWAALS = 240379.1317 EELEC = -2929661.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 9568.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712546.7680 EKtot = 462842.8741 EPtot = -2175389.6421 BOND = 19645.8448 ANGLE = 51762.8547 DIHED = 75718.2671 1-4 NB = 24969.0693 1-4 EEL = 341248.1982 VDWAALS = 239821.1727 EELEC = -2928555.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 9569.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712547.9972 EKtot = 462894.6545 EPtot = -2175442.6518 BOND = 19575.7332 ANGLE = 51833.5943 DIHED = 75734.2479 1-4 NB = 25018.3349 1-4 EEL = 341377.9221 VDWAALS = 240114.8744 EELEC = -2929097.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 9570.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712548.7904 EKtot = 462454.5801 EPtot = -2175003.3704 BOND = 19596.8563 ANGLE = 51970.8664 DIHED = 75814.1711 1-4 NB = 25021.0046 1-4 EEL = 341166.0509 VDWAALS = 239987.2084 EELEC = -2928559.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 9571.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -1712552.9760 EKtot = 461949.6986 EPtot = -2174502.6746 BOND = 19891.0602 ANGLE = 51576.0475 DIHED = 75602.0503 1-4 NB = 24954.8838 1-4 EEL = 341243.7304 VDWAALS = 240269.6601 EELEC = -2928040.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 9572.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712554.8035 EKtot = 462732.2965 EPtot = -2175287.1001 BOND = 19468.4815 ANGLE = 51763.0942 DIHED = 75626.6831 1-4 NB = 25126.4888 1-4 EEL = 341098.0545 VDWAALS = 239195.5351 EELEC = -2927565.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 9573.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712549.9524 EKtot = 462495.3819 EPtot = -2175045.3343 BOND = 19659.2839 ANGLE = 52034.9347 DIHED = 75669.4191 1-4 NB = 24993.2466 1-4 EEL = 341228.0132 VDWAALS = 241312.1704 EELEC = -2929942.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 9574.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712546.3238 EKtot = 462944.2310 EPtot = -2175490.5548 BOND = 19350.5254 ANGLE = 52197.6253 DIHED = 75664.6261 1-4 NB = 25009.8080 1-4 EEL = 341202.1245 VDWAALS = 240018.6248 EELEC = -2928933.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 9575.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712542.1477 EKtot = 462581.9110 EPtot = -2175124.0587 BOND = 19566.6441 ANGLE = 52061.9276 DIHED = 75849.6317 1-4 NB = 24929.7197 1-4 EEL = 341312.5694 VDWAALS = 239380.8628 EELEC = -2928225.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 9576.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712543.5112 EKtot = 461905.4825 EPtot = -2174448.9937 BOND = 19502.5953 ANGLE = 52125.9792 DIHED = 75808.0962 1-4 NB = 25067.8467 1-4 EEL = 341265.3733 VDWAALS = 240171.2021 EELEC = -2928390.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 9577.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712547.6230 EKtot = 462293.4610 EPtot = -2174841.0840 BOND = 19656.1809 ANGLE = 52013.6130 DIHED = 75660.1604 1-4 NB = 24976.2530 1-4 EEL = 341144.8069 VDWAALS = 239566.3236 EELEC = -2927858.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 9578.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712540.8531 EKtot = 462592.2995 EPtot = -2175133.1526 BOND = 19567.3998 ANGLE = 51817.9864 DIHED = 75702.2045 1-4 NB = 24999.0521 1-4 EEL = 341546.5147 VDWAALS = 241042.5396 EELEC = -2929808.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 9579.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -1712546.0925 EKtot = 461950.4103 EPtot = -2174496.5028 BOND = 19568.6229 ANGLE = 51756.9603 DIHED = 75644.4464 1-4 NB = 25088.3083 1-4 EEL = 341251.0355 VDWAALS = 238701.4426 EELEC = -2926507.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 9580.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712548.1496 EKtot = 462951.8790 EPtot = -2175500.0286 BOND = 19487.0044 ANGLE = 51661.1172 DIHED = 75919.5648 1-4 NB = 25106.5060 1-4 EEL = 341444.5246 VDWAALS = 239654.2406 EELEC = -2928772.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 9581.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712550.7080 EKtot = 463173.5695 EPtot = -2175724.2775 BOND = 19572.7984 ANGLE = 51729.2499 DIHED = 75714.7310 1-4 NB = 25161.5790 1-4 EEL = 341366.1336 VDWAALS = 239403.2325 EELEC = -2928672.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 9582.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712546.8059 EKtot = 462902.0296 EPtot = -2175448.8356 BOND = 19567.2278 ANGLE = 51686.4373 DIHED = 75792.0214 1-4 NB = 25172.3570 1-4 EEL = 341366.7226 VDWAALS = 240336.9911 EELEC = -2929370.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 9583.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -1712544.2814 EKtot = 463173.4556 EPtot = -2175717.7370 BOND = 19406.2698 ANGLE = 52163.6474 DIHED = 75646.8523 1-4 NB = 24958.6601 1-4 EEL = 341429.1743 VDWAALS = 240373.1708 EELEC = -2929695.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 9584.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712539.8459 EKtot = 462475.0364 EPtot = -2175014.8823 BOND = 19523.7141 ANGLE = 51662.3636 DIHED = 75658.5135 1-4 NB = 25068.5192 1-4 EEL = 341336.0172 VDWAALS = 239957.4818 EELEC = -2928221.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 9585.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712542.5738 EKtot = 462625.3234 EPtot = -2175167.8973 BOND = 19613.4444 ANGLE = 51969.2378 DIHED = 75721.0284 1-4 NB = 25097.4734 1-4 EEL = 341175.9724 VDWAALS = 238795.9701 EELEC = -2927541.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 9586.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -1712542.8993 EKtot = 461975.3710 EPtot = -2174518.2703 BOND = 19386.6840 ANGLE = 51980.0419 DIHED = 75705.4392 1-4 NB = 25100.4317 1-4 EEL = 341282.7584 VDWAALS = 240244.3086 EELEC = -2928217.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 9587.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712544.5881 EKtot = 462428.3015 EPtot = -2174972.8896 BOND = 19516.5650 ANGLE = 51989.4163 DIHED = 75720.7886 1-4 NB = 25061.4323 1-4 EEL = 340885.4854 VDWAALS = 240050.1066 EELEC = -2928196.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 9588.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712546.1495 EKtot = 462288.0633 EPtot = -2174834.2128 BOND = 19467.1043 ANGLE = 51791.0739 DIHED = 75760.2517 1-4 NB = 25231.8432 1-4 EEL = 341287.5043 VDWAALS = 239284.0652 EELEC = -2927656.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 9589.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712549.8305 EKtot = 462641.0391 EPtot = -2175190.8695 BOND = 19490.7424 ANGLE = 51757.2101 DIHED = 75711.5852 1-4 NB = 25118.9041 1-4 EEL = 341385.4464 VDWAALS = 240566.2795 EELEC = -2929221.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 9590.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -1712553.8432 EKtot = 463267.7316 EPtot = -2175821.5747 BOND = 19500.8659 ANGLE = 51510.0651 DIHED = 75757.6728 1-4 NB = 25084.9067 1-4 EEL = 341364.5492 VDWAALS = 240047.4200 EELEC = -2929087.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 9591.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -1712551.0361 EKtot = 463823.9356 EPtot = -2176374.9717 BOND = 19450.5637 ANGLE = 51453.7810 DIHED = 75637.6518 1-4 NB = 25104.5197 1-4 EEL = 341397.4208 VDWAALS = 239616.4143 EELEC = -2929035.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 9592.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -1712547.2258 EKtot = 462094.2644 EPtot = -2174641.4902 BOND = 19670.0872 ANGLE = 51694.4973 DIHED = 75708.0362 1-4 NB = 25074.0748 1-4 EEL = 341477.3676 VDWAALS = 241791.2673 EELEC = -2930056.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 9593.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -1712541.6466 EKtot = 463374.6934 EPtot = -2175916.3400 BOND = 19675.7594 ANGLE = 51991.7898 DIHED = 75764.1514 1-4 NB = 25038.0505 1-4 EEL = 341047.5842 VDWAALS = 241468.7926 EELEC = -2930902.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 9594.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712539.1796 EKtot = 462812.6124 EPtot = -2175351.7920 BOND = 19575.1217 ANGLE = 51883.1035 DIHED = 75686.6364 1-4 NB = 25066.8561 1-4 EEL = 341235.6015 VDWAALS = 238608.1261 EELEC = -2927407.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 9595.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712539.5194 EKtot = 462724.6848 EPtot = -2175264.2042 BOND = 19540.5515 ANGLE = 51672.1194 DIHED = 75569.3378 1-4 NB = 25011.1474 1-4 EEL = 341617.3692 VDWAALS = 240471.6254 EELEC = -2929146.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 9596.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712546.5441 EKtot = 462616.3439 EPtot = -2175162.8880 BOND = 19502.4423 ANGLE = 52115.8060 DIHED = 75690.1507 1-4 NB = 25046.2234 1-4 EEL = 340848.5857 VDWAALS = 240019.1959 EELEC = -2928385.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 9597.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712545.8892 EKtot = 462724.6798 EPtot = -2175270.5690 BOND = 19673.5545 ANGLE = 51590.7806 DIHED = 75731.3277 1-4 NB = 24906.3966 1-4 EEL = 341313.6663 VDWAALS = 240110.7229 EELEC = -2928597.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 9598.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712546.1841 EKtot = 462726.7972 EPtot = -2175272.9814 BOND = 19490.2462 ANGLE = 52096.2686 DIHED = 75737.2263 1-4 NB = 25060.1795 1-4 EEL = 341203.1652 VDWAALS = 239547.5382 EELEC = -2928407.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 9599.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -1712543.5425 EKtot = 461579.1561 EPtot = -2174122.6987 BOND = 19609.8087 ANGLE = 52111.8752 DIHED = 75557.0921 1-4 NB = 25218.9478 1-4 EEL = 341253.0153 VDWAALS = 239697.3226 EELEC = -2927570.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 9600.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712549.8857 EKtot = 462672.1628 EPtot = -2175222.0485 BOND = 19398.8379 ANGLE = 52135.7324 DIHED = 75650.9648 1-4 NB = 25120.2411 1-4 EEL = 341260.1132 VDWAALS = 240453.8727 EELEC = -2929241.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 9601.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712546.3022 EKtot = 462596.4527 EPtot = -2175142.7548 BOND = 19505.2971 ANGLE = 52046.6135 DIHED = 75870.5884 1-4 NB = 25072.1991 1-4 EEL = 341240.3084 VDWAALS = 241376.4469 EELEC = -2930254.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 9602.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -1712543.8183 EKtot = 462855.5356 EPtot = -2175399.3539 BOND = 19329.9141 ANGLE = 52040.6137 DIHED = 75642.6911 1-4 NB = 25216.7890 1-4 EEL = 341180.3611 VDWAALS = 240169.2462 EELEC = -2928978.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 9603.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712540.4096 EKtot = 462817.0794 EPtot = -2175357.4891 BOND = 19600.5163 ANGLE = 51896.4299 DIHED = 75649.1052 1-4 NB = 25170.5119 1-4 EEL = 341308.3539 VDWAALS = 240285.8641 EELEC = -2929268.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 9604.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712550.0027 EKtot = 462300.0345 EPtot = -2174850.0372 BOND = 19478.6307 ANGLE = 51785.0044 DIHED = 75497.7150 1-4 NB = 25098.3123 1-4 EEL = 341238.6416 VDWAALS = 238624.3533 EELEC = -2926572.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 9605.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712549.0685 EKtot = 462769.6806 EPtot = -2175318.7491 BOND = 19402.6549 ANGLE = 51846.7043 DIHED = 75715.8901 1-4 NB = 25100.9504 1-4 EEL = 341212.7079 VDWAALS = 240200.6222 EELEC = -2928798.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 9606.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712541.1674 EKtot = 462482.9588 EPtot = -2175024.1261 BOND = 19607.9846 ANGLE = 52054.7901 DIHED = 75809.1456 1-4 NB = 24999.2158 1-4 EEL = 340911.2047 VDWAALS = 240287.5432 EELEC = -2928694.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 9607.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -1712546.0502 EKtot = 461831.1601 EPtot = -2174377.2103 BOND = 19564.0055 ANGLE = 51758.5145 DIHED = 75629.2493 1-4 NB = 24970.2999 1-4 EEL = 341348.2647 VDWAALS = 241046.3404 EELEC = -2928693.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 9608.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712547.5996 EKtot = 462651.2223 EPtot = -2175198.8220 BOND = 19534.4926 ANGLE = 51799.5175 DIHED = 75745.5308 1-4 NB = 25137.6902 1-4 EEL = 341382.6099 VDWAALS = 240636.0717 EELEC = -2929434.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 9609.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712544.0732 EKtot = 462421.4329 EPtot = -2174965.5062 BOND = 19409.8455 ANGLE = 51895.2449 DIHED = 75568.1054 1-4 NB = 25028.6947 1-4 EEL = 341459.8768 VDWAALS = 239903.6817 EELEC = -2928230.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 9610.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712547.8747 EKtot = 463162.8660 EPtot = -2175710.7406 BOND = 19368.0007 ANGLE = 51614.0113 DIHED = 75626.3174 1-4 NB = 25053.2343 1-4 EEL = 341340.0685 VDWAALS = 239691.1359 EELEC = -2928403.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 9611.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712542.7666 EKtot = 462903.2012 EPtot = -2175445.9678 BOND = 19652.4907 ANGLE = 51704.1317 DIHED = 75852.8128 1-4 NB = 25027.7658 1-4 EEL = 341549.6818 VDWAALS = 239135.5379 EELEC = -2928368.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 9612.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712545.2972 EKtot = 462904.2977 EPtot = -2175449.5949 BOND = 19499.0583 ANGLE = 51705.3616 DIHED = 75657.3142 1-4 NB = 25090.3807 1-4 EEL = 341405.5358 VDWAALS = 239979.2337 EELEC = -2928786.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 9613.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712546.2737 EKtot = 462694.5346 EPtot = -2175240.8083 BOND = 19644.9716 ANGLE = 51769.1490 DIHED = 75735.9233 1-4 NB = 25132.6301 1-4 EEL = 341160.3436 VDWAALS = 240941.9939 EELEC = -2929625.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 9614.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712548.0323 EKtot = 462124.1504 EPtot = -2174672.1826 BOND = 19522.2338 ANGLE = 51494.9840 DIHED = 75644.4172 1-4 NB = 25085.1316 1-4 EEL = 341609.9365 VDWAALS = 239727.8648 EELEC = -2927756.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 9615.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712549.6173 EKtot = 462561.9552 EPtot = -2175111.5725 BOND = 19527.3941 ANGLE = 51419.2037 DIHED = 75778.8057 1-4 NB = 25225.3344 1-4 EEL = 341430.9796 VDWAALS = 239625.7997 EELEC = -2928119.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 9616.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -1712551.3903 EKtot = 463289.3842 EPtot = -2175840.7745 BOND = 19573.1229 ANGLE = 51857.6402 DIHED = 75627.2712 1-4 NB = 24925.6696 1-4 EEL = 341216.4507 VDWAALS = 239867.8753 EELEC = -2928908.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 9617.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -1712547.7368 EKtot = 462579.5953 EPtot = -2175127.3321 BOND = 19698.6324 ANGLE = 51792.2562 DIHED = 75706.2145 1-4 NB = 25023.5569 1-4 EEL = 341286.1408 VDWAALS = 239208.9383 EELEC = -2927843.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 9618.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712544.1896 EKtot = 462777.6514 EPtot = -2175321.8410 BOND = 19684.8539 ANGLE = 51828.5685 DIHED = 75810.4508 1-4 NB = 25011.7311 1-4 EEL = 341398.1393 VDWAALS = 239700.5892 EELEC = -2928756.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 9619.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712534.6477 EKtot = 462620.4013 EPtot = -2175155.0490 BOND = 19846.6964 ANGLE = 51885.4204 DIHED = 75756.1051 1-4 NB = 25061.8724 1-4 EEL = 341191.8913 VDWAALS = 239946.8153 EELEC = -2928843.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 9620.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -1712544.0673 EKtot = 463336.9528 EPtot = -2175881.0201 BOND = 19486.3787 ANGLE = 51657.1693 DIHED = 75687.9256 1-4 NB = 25075.1946 1-4 EEL = 341438.8941 VDWAALS = 239794.0417 EELEC = -2929020.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 9621.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712547.7249 EKtot = 462345.7186 EPtot = -2174893.4434 BOND = 19546.9544 ANGLE = 51788.6107 DIHED = 75576.7498 1-4 NB = 24969.8963 1-4 EEL = 341594.9371 VDWAALS = 240172.7649 EELEC = -2928543.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 9622.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -1712549.1470 EKtot = 462242.2390 EPtot = -2174791.3860 BOND = 19368.4941 ANGLE = 51726.9154 DIHED = 75734.3223 1-4 NB = 25078.2980 1-4 EEL = 341336.2652 VDWAALS = 240139.0016 EELEC = -2928174.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 9623.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712539.1267 EKtot = 462208.5942 EPtot = -2174747.7209 BOND = 19667.3383 ANGLE = 51670.1941 DIHED = 75741.6688 1-4 NB = 24961.2454 1-4 EEL = 341368.7927 VDWAALS = 239125.8700 EELEC = -2927282.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 9624.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712544.0611 EKtot = 462989.5346 EPtot = -2175533.5957 BOND = 19550.1708 ANGLE = 51860.2075 DIHED = 75696.6320 1-4 NB = 25121.6683 1-4 EEL = 341352.2753 VDWAALS = 238654.7173 EELEC = -2927769.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 9625.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712547.6212 EKtot = 462458.4370 EPtot = -2175006.0582 BOND = 19408.9129 ANGLE = 51370.8415 DIHED = 75962.8300 1-4 NB = 25128.8311 1-4 EEL = 341334.7995 VDWAALS = 239310.4721 EELEC = -2927522.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 9626.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -1712547.6606 EKtot = 463183.9757 EPtot = -2175731.6363 BOND = 19462.1582 ANGLE = 51747.3376 DIHED = 75767.5728 1-4 NB = 25057.7239 1-4 EEL = 341318.7539 VDWAALS = 240467.5761 EELEC = -2929552.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 9627.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -1712548.4275 EKtot = 462031.4607 EPtot = -2174579.8882 BOND = 19330.6757 ANGLE = 51819.4382 DIHED = 75776.4598 1-4 NB = 25160.7159 1-4 EEL = 341451.4828 VDWAALS = 239610.8962 EELEC = -2927729.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 9628.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -1712548.2643 EKtot = 462791.5614 EPtot = -2175339.8256 BOND = 19600.2947 ANGLE = 51790.4241 DIHED = 75659.6338 1-4 NB = 25171.3800 1-4 EEL = 341186.7321 VDWAALS = 240282.6259 EELEC = -2929030.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 9629.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -1712543.6437 EKtot = 462915.9098 EPtot = -2175459.5535 BOND = 19614.8178 ANGLE = 51868.1643 DIHED = 75645.6698 1-4 NB = 25013.6545 1-4 EEL = 341097.8261 VDWAALS = 241161.4789 EELEC = -2929861.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 9630.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -1712548.8024 EKtot = 462677.3185 EPtot = -2175226.1209 BOND = 19611.5898 ANGLE = 52127.9994 DIHED = 75548.7611 1-4 NB = 24971.7542 1-4 EEL = 341077.8357 VDWAALS = 239365.7375 EELEC = -2927929.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 9631.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -1712547.1589 EKtot = 462469.9968 EPtot = -2175017.1557 BOND = 19570.0666 ANGLE = 51825.0273 DIHED = 75747.9431 1-4 NB = 25016.7966 1-4 EEL = 341340.2085 VDWAALS = 239938.4039 EELEC = -2928455.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 9632.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712542.5412 EKtot = 462479.9904 EPtot = -2175022.5316 BOND = 19688.3198 ANGLE = 51481.1393 DIHED = 75628.0579 1-4 NB = 25040.7506 1-4 EEL = 341156.0732 VDWAALS = 241039.2458 EELEC = -2929056.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 9633.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712544.0750 EKtot = 462884.9106 EPtot = -2175428.9855 BOND = 19591.5368 ANGLE = 51889.4904 DIHED = 75681.3506 1-4 NB = 25035.3765 1-4 EEL = 340911.3334 VDWAALS = 239992.5235 EELEC = -2928530.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 9634.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712535.4027 EKtot = 462724.6965 EPtot = -2175260.0992 BOND = 19675.2424 ANGLE = 51712.0312 DIHED = 75762.5235 1-4 NB = 25041.9144 1-4 EEL = 341224.4804 VDWAALS = 240022.5660 EELEC = -2928698.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 9635.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712548.3971 EKtot = 462486.5469 EPtot = -2175034.9441 BOND = 19431.1894 ANGLE = 51924.7006 DIHED = 75714.7127 1-4 NB = 24991.0621 1-4 EEL = 341491.1539 VDWAALS = 239715.8234 EELEC = -2928303.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 9636.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -1712545.8775 EKtot = 462437.3844 EPtot = -2174983.2619 BOND = 19579.7116 ANGLE = 51956.4934 DIHED = 75831.6974 1-4 NB = 25124.1236 1-4 EEL = 341613.4533 VDWAALS = 239709.5984 EELEC = -2928798.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 9637.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -1712542.5447 EKtot = 462701.7850 EPtot = -2175244.3296 BOND = 19462.1659 ANGLE = 52102.7969 DIHED = 75807.3873 1-4 NB = 25153.3212 1-4 EEL = 341389.3676 VDWAALS = 239175.7887 EELEC = -2928335.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 9638.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -1712545.0436 EKtot = 463020.8754 EPtot = -2175565.9190 BOND = 19588.7187 ANGLE = 51830.8804 DIHED = 75730.4507 1-4 NB = 24992.3527 1-4 EEL = 341457.2553 VDWAALS = 239872.1931 EELEC = -2929037.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 9639.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -1712538.9996 EKtot = 461274.7391 EPtot = -2173813.7386 BOND = 19786.1730 ANGLE = 51925.0513 DIHED = 75936.3462 1-4 NB = 25058.3757 1-4 EEL = 341406.6555 VDWAALS = 240027.4988 EELEC = -2927953.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 9640.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -1712543.5488 EKtot = 462303.2223 EPtot = -2174846.7711 BOND = 19701.9015 ANGLE = 51664.7006 DIHED = 75923.3773 1-4 NB = 25005.0980 1-4 EEL = 341119.2996 VDWAALS = 239259.7901 EELEC = -2927520.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 9641.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712539.6818 EKtot = 463035.4559 EPtot = -2175575.1377 BOND = 19562.4151 ANGLE = 52075.8421 DIHED = 75698.4193 1-4 NB = 25016.6631 1-4 EEL = 341346.1561 VDWAALS = 240360.5409 EELEC = -2929635.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 9642.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -1712541.9011 EKtot = 462539.6645 EPtot = -2175081.5656 BOND = 19625.2651 ANGLE = 51819.6458 DIHED = 75668.3071 1-4 NB = 24995.9338 1-4 EEL = 341162.3359 VDWAALS = 240653.2354 EELEC = -2929006.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 9643.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -1712543.3670 EKtot = 462188.9796 EPtot = -2174732.3467 BOND = 19549.8122 ANGLE = 52004.8261 DIHED = 75737.4660 1-4 NB = 25186.0052 1-4 EEL = 341353.9315 VDWAALS = 242106.4082 EELEC = -2930670.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 9644.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712541.3236 EKtot = 462801.7846 EPtot = -2175343.1082 BOND = 19585.4848 ANGLE = 52054.4209 DIHED = 75830.1657 1-4 NB = 25031.3858 1-4 EEL = 341316.9893 VDWAALS = 240133.3447 EELEC = -2929294.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 9645.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712543.3021 EKtot = 462015.5517 EPtot = -2174558.8538 BOND = 19650.6214 ANGLE = 51939.1335 DIHED = 75761.4047 1-4 NB = 25039.5925 1-4 EEL = 341127.7005 VDWAALS = 239986.6226 EELEC = -2928063.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 9646.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -1712543.3411 EKtot = 461819.9667 EPtot = -2174363.3078 BOND = 19750.9568 ANGLE = 51886.5996 DIHED = 75800.2506 1-4 NB = 25047.2252 1-4 EEL = 341650.6715 VDWAALS = 240448.1413 EELEC = -2928947.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 9647.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712541.8099 EKtot = 462937.1366 EPtot = -2175478.9464 BOND = 19620.7878 ANGLE = 51844.2880 DIHED = 75703.4786 1-4 NB = 25076.4002 1-4 EEL = 341300.7732 VDWAALS = 239346.9510 EELEC = -2928371.6251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 9648.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712540.7043 EKtot = 462726.7263 EPtot = -2175267.4306 BOND = 19580.2804 ANGLE = 52251.5376 DIHED = 75765.1756 1-4 NB = 25000.1463 1-4 EEL = 341126.3921 VDWAALS = 240353.7335 EELEC = -2929344.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 9649.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712539.9767 EKtot = 462394.4869 EPtot = -2174934.4636 BOND = 19323.2847 ANGLE = 51785.2032 DIHED = 75760.4919 1-4 NB = 25062.3478 1-4 EEL = 341284.3332 VDWAALS = 239525.1046 EELEC = -2927675.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 9650.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712542.2837 EKtot = 462532.1783 EPtot = -2175074.4621 BOND = 19476.9901 ANGLE = 51880.5654 DIHED = 75791.2869 1-4 NB = 25120.9335 1-4 EEL = 341164.4938 VDWAALS = 239796.1181 EELEC = -2928304.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 9651.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -1712544.9723 EKtot = 463092.0632 EPtot = -2175637.0355 BOND = 19575.9365 ANGLE = 51796.9910 DIHED = 75872.4729 1-4 NB = 25143.6020 1-4 EEL = 341293.3345 VDWAALS = 240374.2288 EELEC = -2929693.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 9652.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -1712548.3229 EKtot = 463160.6175 EPtot = -2175708.9404 BOND = 19483.1469 ANGLE = 51806.7284 DIHED = 75839.4217 1-4 NB = 25090.6690 1-4 EEL = 341244.1629 VDWAALS = 240927.4969 EELEC = -2930100.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 9653.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -1712543.3835 EKtot = 461812.3054 EPtot = -2174355.6889 BOND = 19432.8408 ANGLE = 52108.5048 DIHED = 75825.1053 1-4 NB = 25176.4652 1-4 EEL = 341450.6949 VDWAALS = 240553.2857 EELEC = -2928902.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 9654.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712543.0787 EKtot = 462887.9328 EPtot = -2175431.0116 BOND = 19559.6372 ANGLE = 52151.3331 DIHED = 75869.2474 1-4 NB = 25089.7017 1-4 EEL = 341030.4880 VDWAALS = 241275.9085 EELEC = -2930407.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 9655.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -1712540.9119 EKtot = 462286.4570 EPtot = -2174827.3689 BOND = 19461.8258 ANGLE = 51848.1268 DIHED = 75852.1352 1-4 NB = 25092.1789 1-4 EEL = 341494.1714 VDWAALS = 240913.4551 EELEC = -2929489.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 9656.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -1712542.2979 EKtot = 462925.1788 EPtot = -2175467.4767 BOND = 19531.1388 ANGLE = 51926.6877 DIHED = 75888.5667 1-4 NB = 25122.6523 1-4 EEL = 341431.3752 VDWAALS = 240746.4161 EELEC = -2930114.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 9657.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -1712540.2402 EKtot = 462206.8510 EPtot = -2174747.0911 BOND = 19724.2627 ANGLE = 52006.2756 DIHED = 76056.1198 1-4 NB = 24988.2446 1-4 EEL = 341223.9695 VDWAALS = 239853.6335 EELEC = -2928599.5969 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) = 9658.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -1712546.5123 EKtot = 462767.3985 EPtot = -2175313.9108 BOND = 19461.1269 ANGLE = 51907.2916 DIHED = 75793.7201 1-4 NB = 25018.0946 1-4 EEL = 341285.7238 VDWAALS = 240314.6053 EELEC = -2929094.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 9659.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712544.8471 EKtot = 462645.3532 EPtot = -2175190.2003 BOND = 19463.3489 ANGLE = 52079.9091 DIHED = 75913.7931 1-4 NB = 25044.1382 1-4 EEL = 341142.1930 VDWAALS = 239253.7277 EELEC = -2928087.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 9660.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -1712538.6982 EKtot = 461751.0940 EPtot = -2174289.7921 BOND = 19703.1108 ANGLE = 51948.9840 DIHED = 75806.5967 1-4 NB = 25082.0171 1-4 EEL = 341170.5550 VDWAALS = 240653.2293 EELEC = -2928654.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 9661.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712540.2975 EKtot = 462529.8325 EPtot = -2175070.1300 BOND = 19502.6216 ANGLE = 51708.2924 DIHED = 75757.4667 1-4 NB = 25101.6313 1-4 EEL = 341196.2481 VDWAALS = 241345.5545 EELEC = -2929681.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 9662.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -1712541.0787 EKtot = 462041.1265 EPtot = -2174582.2053 BOND = 19698.3014 ANGLE = 51966.3901 DIHED = 75697.7870 1-4 NB = 25095.7436 1-4 EEL = 341386.4590 VDWAALS = 239833.6569 EELEC = -2928260.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 9663.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712543.7455 EKtot = 462495.3176 EPtot = -2175039.0631 BOND = 19367.4052 ANGLE = 51818.0349 DIHED = 75650.2144 1-4 NB = 25130.0742 1-4 EEL = 341307.7234 VDWAALS = 239444.5574 EELEC = -2927757.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 9664.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -1712546.9663 EKtot = 463230.7246 EPtot = -2175777.6909 BOND = 19467.9110 ANGLE = 51672.9851 DIHED = 75741.5608 1-4 NB = 25096.3415 1-4 EEL = 341092.2044 VDWAALS = 240678.1723 EELEC = -2929526.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 9665.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -1712545.9896 EKtot = 462658.9837 EPtot = -2175204.9732 BOND = 19399.2892 ANGLE = 51896.8328 DIHED = 75850.6998 1-4 NB = 24997.1057 1-4 EEL = 341164.1656 VDWAALS = 238858.1546 EELEC = -2927371.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 9666.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -1712544.5940 EKtot = 463081.0139 EPtot = -2175625.6078 BOND = 19426.9209 ANGLE = 51853.9578 DIHED = 75737.5349 1-4 NB = 25109.3788 1-4 EEL = 341239.8510 VDWAALS = 240630.1153 EELEC = -2929623.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 9667.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712537.8133 EKtot = 462257.1501 EPtot = -2174794.9635 BOND = 19569.2641 ANGLE = 52024.1167 DIHED = 75805.3030 1-4 NB = 25090.8909 1-4 EEL = 341365.7338 VDWAALS = 240710.3452 EELEC = -2929360.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 9668.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -1712539.9660 EKtot = 462529.5109 EPtot = -2175069.4768 BOND = 19481.9173 ANGLE = 52131.2683 DIHED = 75766.1687 1-4 NB = 25063.0731 1-4 EEL = 341029.7806 VDWAALS = 240705.8944 EELEC = -2929247.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 9669.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712539.9573 EKtot = 462422.3774 EPtot = -2174962.3347 BOND = 19738.4918 ANGLE = 51622.1327 DIHED = 75921.4338 1-4 NB = 24997.6554 1-4 EEL = 341100.9255 VDWAALS = 240665.7297 EELEC = -2929008.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 9670.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -1712541.8313 EKtot = 462875.0117 EPtot = -2175416.8430 BOND = 19793.1598 ANGLE = 51836.5377 DIHED = 75689.6263 1-4 NB = 24964.5283 1-4 EEL = 341100.5244 VDWAALS = 240317.7913 EELEC = -2929119.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 9671.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -1712538.0132 EKtot = 462617.9377 EPtot = -2175155.9510 BOND = 19551.8783 ANGLE = 52009.6702 DIHED = 75652.4077 1-4 NB = 24997.8879 1-4 EEL = 341175.5539 VDWAALS = 239742.5341 EELEC = -2928285.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 9672.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -1712543.6891 EKtot = 462822.3435 EPtot = -2175366.0326 BOND = 19573.2869 ANGLE = 51717.9923 DIHED = 75794.5066 1-4 NB = 24929.8061 1-4 EEL = 341109.0545 VDWAALS = 241192.2912 EELEC = -2929682.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 9673.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712542.9787 EKtot = 462593.1143 EPtot = -2175136.0929 BOND = 19507.1598 ANGLE = 51977.3764 DIHED = 75850.2989 1-4 NB = 25185.6576 1-4 EEL = 341243.8566 VDWAALS = 239930.4557 EELEC = -2928830.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 9674.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712547.8517 EKtot = 462486.5046 EPtot = -2175034.3563 BOND = 19411.3241 ANGLE = 51689.8901 DIHED = 75750.1805 1-4 NB = 25209.4890 1-4 EEL = 341374.9477 VDWAALS = 239239.4369 EELEC = -2927709.6246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 9675.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -1712539.4320 EKtot = 462406.8422 EPtot = -2174946.2742 BOND = 19733.0656 ANGLE = 51697.4443 DIHED = 75690.8811 1-4 NB = 25177.8253 1-4 EEL = 341220.4824 VDWAALS = 240188.1130 EELEC = -2928654.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 9676.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712544.3954 EKtot = 462513.2980 EPtot = -2175057.6934 BOND = 19635.3591 ANGLE = 51825.8273 DIHED = 75866.3729 1-4 NB = 24975.0707 1-4 EEL = 341096.8872 VDWAALS = 241116.9795 EELEC = -2929574.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 9677.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -1712540.9742 EKtot = 461601.2673 EPtot = -2174142.2414 BOND = 19622.5642 ANGLE = 52092.4029 DIHED = 75681.8440 1-4 NB = 24967.6698 1-4 EEL = 340953.8350 VDWAALS = 240266.4297 EELEC = -2927726.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 9678.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -1712542.2587 EKtot = 462722.9079 EPtot = -2175265.1665 BOND = 19581.0620 ANGLE = 51981.6295 DIHED = 75568.0119 1-4 NB = 25030.9244 1-4 EEL = 341183.0764 VDWAALS = 241044.1943 EELEC = -2929654.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 9679.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -1712542.3918 EKtot = 462263.6432 EPtot = -2174806.0350 BOND = 19537.1723 ANGLE = 51776.7909 DIHED = 75776.2481 1-4 NB = 25057.7977 1-4 EEL = 341292.5139 VDWAALS = 239699.2354 EELEC = -2927945.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 9680.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -1712538.9917 EKtot = 461713.9070 EPtot = -2174252.8987 BOND = 19492.6302 ANGLE = 51911.1869 DIHED = 75659.9017 1-4 NB = 25115.0772 1-4 EEL = 341206.8595 VDWAALS = 239566.9365 EELEC = -2927205.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 9681.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -1712541.0328 EKtot = 461655.8466 EPtot = -2174196.8794 BOND = 19599.8114 ANGLE = 51937.3413 DIHED = 75684.9216 1-4 NB = 25159.5949 1-4 EEL = 341332.8660 VDWAALS = 240528.3588 EELEC = -2928439.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 9682.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712547.3809 EKtot = 462951.9636 EPtot = -2175499.3444 BOND = 19440.9703 ANGLE = 51738.0130 DIHED = 75764.7539 1-4 NB = 25048.7829 1-4 EEL = 341158.3917 VDWAALS = 240789.6074 EELEC = -2929439.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 9683.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -1712547.8644 EKtot = 464082.5405 EPtot = -2176630.4049 BOND = 19633.9771 ANGLE = 51642.2911 DIHED = 75576.8897 1-4 NB = 25076.2741 1-4 EEL = 341195.6474 VDWAALS = 241246.2516 EELEC = -2931001.7360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 9684.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -1712543.1019 EKtot = 462805.5140 EPtot = -2175348.6158 BOND = 19420.4368 ANGLE = 51891.6677 DIHED = 75606.9492 1-4 NB = 25112.5068 1-4 EEL = 341342.7959 VDWAALS = 239536.6059 EELEC = -2928259.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 9685.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -1712545.5246 EKtot = 462937.9191 EPtot = -2175483.4437 BOND = 19453.3246 ANGLE = 51938.8551 DIHED = 75767.1778 1-4 NB = 24993.3243 1-4 EEL = 341175.4949 VDWAALS = 239492.3966 EELEC = -2928304.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 9686.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712543.4953 EKtot = 462147.7678 EPtot = -2174691.2631 BOND = 19531.5722 ANGLE = 51660.2995 DIHED = 75687.0970 1-4 NB = 25138.0957 1-4 EEL = 341367.2598 VDWAALS = 240353.4325 EELEC = -2928429.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 9687.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -1712540.3231 EKtot = 461992.2887 EPtot = -2174532.6118 BOND = 19430.5461 ANGLE = 51837.7755 DIHED = 75857.4154 1-4 NB = 25081.1544 1-4 EEL = 341221.9125 VDWAALS = 240014.8489 EELEC = -2927976.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 9688.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -1712539.4066 EKtot = 462611.0405 EPtot = -2175150.4470 BOND = 19537.7657 ANGLE = 52044.5887 DIHED = 75795.8729 1-4 NB = 25093.1164 1-4 EEL = 341215.8891 VDWAALS = 240960.0158 EELEC = -2929797.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 9689.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712539.3560 EKtot = 462011.5527 EPtot = -2174550.9087 BOND = 19558.6712 ANGLE = 52002.1225 DIHED = 75762.2698 1-4 NB = 25011.1079 1-4 EEL = 341176.1343 VDWAALS = 239350.4560 EELEC = -2927411.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 9690.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -1712541.9908 EKtot = 462964.6447 EPtot = -2175506.6355 BOND = 19820.7522 ANGLE = 51791.5800 DIHED = 75809.0828 1-4 NB = 24987.5868 1-4 EEL = 341005.2985 VDWAALS = 240566.3004 EELEC = -2929487.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 9691.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712547.0942 EKtot = 462562.4151 EPtot = -2175109.5093 BOND = 19630.6529 ANGLE = 51824.3652 DIHED = 75726.3788 1-4 NB = 25019.7314 1-4 EEL = 341202.4658 VDWAALS = 240216.5549 EELEC = -2928729.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 9692.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -1712543.2660 EKtot = 463113.2436 EPtot = -2175656.5096 BOND = 19546.4956 ANGLE = 51826.0859 DIHED = 75773.7129 1-4 NB = 25120.4441 1-4 EEL = 341198.7694 VDWAALS = 240382.1253 EELEC = -2929504.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 9693.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -1712538.2699 EKtot = 462564.8081 EPtot = -2175103.0781 BOND = 19529.9486 ANGLE = 51856.9346 DIHED = 75680.2832 1-4 NB = 25039.4074 1-4 EEL = 341171.9088 VDWAALS = 240710.1612 EELEC = -2929091.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 9694.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712541.9334 EKtot = 462449.9200 EPtot = -2174991.8534 BOND = 19474.7763 ANGLE = 51783.8988 DIHED = 75616.0764 1-4 NB = 25105.1098 1-4 EEL = 341478.3288 VDWAALS = 239666.6094 EELEC = -2928116.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 9695.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -1712541.3525 EKtot = 462386.3148 EPtot = -2174927.6673 BOND = 19714.8346 ANGLE = 51835.6134 DIHED = 75826.8897 1-4 NB = 24986.2638 1-4 EEL = 341230.1872 VDWAALS = 239407.7089 EELEC = -2927929.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 9696.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -1712540.4919 EKtot = 462657.9885 EPtot = -2175198.4804 BOND = 19613.6546 ANGLE = 51856.2485 DIHED = 75667.7243 1-4 NB = 25066.3152 1-4 EEL = 341319.6220 VDWAALS = 240186.7820 EELEC = -2928908.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 9697.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -1712540.5231 EKtot = 462174.7369 EPtot = -2174715.2599 BOND = 19697.3627 ANGLE = 52039.2176 DIHED = 75762.9501 1-4 NB = 25070.6531 1-4 EEL = 341470.4168 VDWAALS = 240187.8385 EELEC = -2928943.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 9698.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -1712543.5394 EKtot = 462503.2348 EPtot = -2175046.7742 BOND = 19565.7696 ANGLE = 51925.2112 DIHED = 75741.8887 1-4 NB = 25099.0957 1-4 EEL = 341118.6527 VDWAALS = 239595.4352 EELEC = -2928092.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 9699.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712540.6621 EKtot = 462513.5325 EPtot = -2175054.1946 BOND = 19720.9590 ANGLE = 51862.1396 DIHED = 75793.1356 1-4 NB = 25106.9215 1-4 EEL = 341122.4447 VDWAALS = 241983.6235 EELEC = -2930643.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 9700.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -1712546.4944 EKtot = 463040.4395 EPtot = -2175586.9340 BOND = 19518.6797 ANGLE = 51790.8226 DIHED = 75898.8229 1-4 NB = 25111.3219 1-4 EEL = 341217.6161 VDWAALS = 240179.9951 EELEC = -2929304.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 9701.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -1712543.8045 EKtot = 462478.7718 EPtot = -2175022.5764 BOND = 19544.6398 ANGLE = 51863.3442 DIHED = 75809.0821 1-4 NB = 25102.0657 1-4 EEL = 341323.2559 VDWAALS = 239920.8374 EELEC = -2928585.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 9702.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712541.0328 EKtot = 462347.6149 EPtot = -2174888.6477 BOND = 19547.2093 ANGLE = 51983.7454 DIHED = 76023.6035 1-4 NB = 25081.3245 1-4 EEL = 341235.0432 VDWAALS = 240422.2488 EELEC = -2929181.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 9703.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -1712545.0425 EKtot = 462757.4004 EPtot = -2175302.4428 BOND = 19418.5013 ANGLE = 52106.3599 DIHED = 75713.1890 1-4 NB = 25028.4418 1-4 EEL = 341105.4346 VDWAALS = 240300.3996 EELEC = -2928974.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 9704.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -1712538.6064 EKtot = 462065.2985 EPtot = -2174603.9050 BOND = 19555.2280 ANGLE = 52079.5366 DIHED = 75691.4805 1-4 NB = 25087.1180 1-4 EEL = 341416.4097 VDWAALS = 240070.0666 EELEC = -2928503.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 9705.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -1712544.3938 EKtot = 462640.1983 EPtot = -2175184.5921 BOND = 19586.3129 ANGLE = 51820.1539 DIHED = 75801.8492 1-4 NB = 25162.8312 1-4 EEL = 341246.5018 VDWAALS = 240412.2464 EELEC = -2929214.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 9706.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -1712538.9596 EKtot = 462007.4545 EPtot = -2174546.4141 BOND = 19511.9281 ANGLE = 52114.2930 DIHED = 75852.2308 1-4 NB = 25080.7228 1-4 EEL = 341223.5702 VDWAALS = 239592.1752 EELEC = -2927921.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 9707.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -1712539.8252 EKtot = 461909.7494 EPtot = -2174449.5746 BOND = 19654.6405 ANGLE = 51909.6548 DIHED = 75889.4921 1-4 NB = 25067.9177 1-4 EEL = 341224.2049 VDWAALS = 240136.5914 EELEC = -2928332.0759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 9708.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -1712544.8352 EKtot = 462710.4044 EPtot = -2175255.2396 BOND = 19609.5755 ANGLE = 51932.5406 DIHED = 75975.2236 1-4 NB = 25087.1324 1-4 EEL = 340926.5254 VDWAALS = 239923.4959 EELEC = -2928709.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 9709.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -1712539.8540 EKtot = 462255.0744 EPtot = -2174794.9284 BOND = 19365.9192 ANGLE = 51909.0105 DIHED = 75870.3164 1-4 NB = 25110.0362 1-4 EEL = 341195.5141 VDWAALS = 240864.7215 EELEC = -2929110.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 9710.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -1712541.0201 EKtot = 461894.8445 EPtot = -2174435.8646 BOND = 19547.9002 ANGLE = 52108.4812 DIHED = 75814.8018 1-4 NB = 25083.3160 1-4 EEL = 341096.6079 VDWAALS = 239895.4096 EELEC = -2927982.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 9711.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -1712546.3062 EKtot = 462986.3536 EPtot = -2175532.6598 BOND = 19687.6447 ANGLE = 51755.5023 DIHED = 75828.4988 1-4 NB = 25030.8704 1-4 EEL = 341237.1438 VDWAALS = 241838.5771 EELEC = -2930910.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 9712.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -1712543.9378 EKtot = 462346.9080 EPtot = -2174890.8458 BOND = 19534.9482 ANGLE = 51699.7892 DIHED = 75934.3486 1-4 NB = 25025.9734 1-4 EEL = 341499.0202 VDWAALS = 239993.3029 EELEC = -2928578.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 9713.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -1712548.7341 EKtot = 462129.6748 EPtot = -2174678.4089 BOND = 19481.1350 ANGLE = 51635.6713 DIHED = 75887.0720 1-4 NB = 24997.5062 1-4 EEL = 341178.2737 VDWAALS = 240854.7587 EELEC = -2928712.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 9714.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -1712541.6588 EKtot = 462429.1182 EPtot = -2174970.7770 BOND = 19526.4851 ANGLE = 51870.0843 DIHED = 75676.6026 1-4 NB = 25009.4539 1-4 EEL = 341166.7248 VDWAALS = 240056.6022 EELEC = -2928276.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 9715.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -1712543.2148 EKtot = 462964.9992 EPtot = -2175508.2139 BOND = 19512.5943 ANGLE = 51639.8432 DIHED = 75706.9331 1-4 NB = 24993.0686 1-4 EEL = 341350.0929 VDWAALS = 240894.3922 EELEC = -2929605.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 9716.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -1712540.4798 EKtot = 462595.2888 EPtot = -2175135.7686 BOND = 19717.3927 ANGLE = 51950.3646 DIHED = 75595.2546 1-4 NB = 24896.3198 1-4 EEL = 341134.4868 VDWAALS = 240553.4883 EELEC = -2928983.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 9717.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -1712538.5015 EKtot = 462456.9060 EPtot = -2174995.4075 BOND = 19558.7019 ANGLE = 51752.7318 DIHED = 75722.3985 1-4 NB = 24963.3411 1-4 EEL = 341175.3307 VDWAALS = 240355.0613 EELEC = -2928522.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 9718.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -1712545.0550 EKtot = 462861.9274 EPtot = -2175406.9825 BOND = 19697.1969 ANGLE = 51740.2313 DIHED = 75767.4396 1-4 NB = 25061.4974 1-4 EEL = 341242.5795 VDWAALS = 240847.8849 EELEC = -2929763.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 9719.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -1712542.0504 EKtot = 462145.1153 EPtot = -2174687.1656 BOND = 19528.7430 ANGLE = 51719.8246 DIHED = 75870.2196 1-4 NB = 25114.3367 1-4 EEL = 341139.0606 VDWAALS = 241015.1888 EELEC = -2929074.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 9720.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -1712545.1829 EKtot = 463142.3337 EPtot = -2175687.5166 BOND = 19524.5951 ANGLE = 51896.1332 DIHED = 75733.3946 1-4 NB = 24980.2747 1-4 EEL = 341366.5387 VDWAALS = 239328.6370 EELEC = -2928517.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 9721.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -1712551.2968 EKtot = 463214.3335 EPtot = -2175765.6303 BOND = 19467.3365 ANGLE = 51581.7286 DIHED = 75649.9060 1-4 NB = 25074.1803 1-4 EEL = 341467.4887 VDWAALS = 239837.0439 EELEC = -2928843.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 9722.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -1712539.6012 EKtot = 462058.0642 EPtot = -2174597.6654 BOND = 19535.1100 ANGLE = 52254.2678 DIHED = 75667.9844 1-4 NB = 25124.9152 1-4 EEL = 341270.7714 VDWAALS = 239337.1819 EELEC = -2927787.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 9723.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -1712549.7544 EKtot = 462901.4381 EPtot = -2175451.1924 BOND = 19704.5932 ANGLE = 51640.5600 DIHED = 75731.4116 1-4 NB = 25045.4971 1-4 EEL = 341327.2232 VDWAALS = 241186.6371 EELEC = -2930087.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 9724.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -1712544.7357 EKtot = 461776.6025 EPtot = -2174321.3382 BOND = 19777.6337 ANGLE = 52017.5227 DIHED = 75681.5981 1-4 NB = 25060.5311 1-4 EEL = 341266.4439 VDWAALS = 238224.3477 EELEC = -2926349.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 9725.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -1712542.6446 EKtot = 463387.2265 EPtot = -2175929.8711 BOND = 19517.2210 ANGLE = 51858.4653 DIHED = 75775.1457 1-4 NB = 24995.8217 1-4 EEL = 341015.6147 VDWAALS = 240690.2664 EELEC = -2929782.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 9725.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -1712547.5532 EKtot = 462506.1798 EPtot = -2175053.7330 BOND = 19569.9182 ANGLE = 51874.2841 DIHED = 75761.6583 1-4 NB = 25063.3281 1-4 EEL = 341197.4960 VDWAALS = 240050.7793 EELEC = -2928571.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 9725.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.3154 EKtot = 436.5310 EPtot = 437.3501 BOND = 119.6939 ANGLE = 175.6425 DIHED = 95.8216 1-4 NB = 71.6126 1-4 EEL = 173.8383 VDWAALS = 708.2408 EELEC = 919.8515 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.6897 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9607.74 20.17 | Nonbond 35965.82 75.51 | Bond 11.37 0.02 | Angle 101.03 0.21 | Dihedral 333.50 0.70 | Shake 837.95 1.76 | RunMD 769.74 1.62 | Other 0.60 0.00 | ------------------------------ | Total 47627.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4230.59 8.88 | Build List 1590.64 3.34 | --------------------------------- | Total 5821.23 12.22 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 22116.69 46.44 | Exclude Masked 416.10 0.87 | Other 1523.48 3.20 | --------------------------------- | Total 24056.27 50.51 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 370.17 0.78 | Grid Charges 520.32 1.09 | Scalar Sum 1375.24 2.89 | Gradient Sum 767.63 1.61 | FFT 2812.04 5.90 | --------------------------------- | Total 5845.41 12.27 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 205.89 0.43 | Image Reassign 36.36 0.08 | FFT Reassign 0.42 0.00 | ------------------------------------ | Total 242.68 0.51 | Master Setup CPU time: 6.64 seconds | Master NonSetup CPU time: 49015.96 seconds | Master Total CPU time: 49022.61 seconds 13.62 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 49837 seconds | Master Total wall time: 49844 seconds 13.85 hours