------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/20/2008 at 19:57:09 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod70.out | INPCRD: 116_1XCK_apo_temp320_prod69.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod70.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod70.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 85900.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 85901.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644330.8876 EKtot = 487916.7222 EPtot = -2132247.6098 BOND = 20356.0416 ANGLE = 54724.4483 DIHED = 76274.3032 1-4 NB = 25355.6166 1-4 EEL = 341255.5003 VDWAALS = 231923.7926 EELEC = -2882137.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 85902.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644332.3746 EKtot = 487246.5126 EPtot = -2131578.8872 BOND = 20558.9942 ANGLE = 54477.5543 DIHED = 76265.8270 1-4 NB = 25346.8490 1-4 EEL = 341164.8301 VDWAALS = 229303.4239 EELEC = -2878696.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 85903.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644337.2503 EKtot = 488598.6334 EPtot = -2132935.8837 BOND = 20353.1035 ANGLE = 54648.4562 DIHED = 76180.1111 1-4 NB = 25249.2896 1-4 EEL = 341345.0867 VDWAALS = 229891.9640 EELEC = -2880603.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 85904.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644334.2360 EKtot = 487568.7082 EPtot = -2131902.9442 BOND = 20490.1270 ANGLE = 54479.2108 DIHED = 76311.5837 1-4 NB = 25275.5496 1-4 EEL = 341227.3495 VDWAALS = 231937.6992 EELEC = -2881624.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 85905.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644335.1993 EKtot = 487470.2738 EPtot = -2131805.4731 BOND = 20568.6351 ANGLE = 54209.5098 DIHED = 76163.4544 1-4 NB = 25372.0697 1-4 EEL = 341461.5943 VDWAALS = 229784.8482 EELEC = -2879365.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 85906.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644333.8025 EKtot = 488447.7187 EPtot = -2132781.5212 BOND = 20601.7193 ANGLE = 54646.8482 DIHED = 76117.6597 1-4 NB = 25226.7289 1-4 EEL = 341230.0326 VDWAALS = 231680.4922 EELEC = -2882285.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 85907.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644331.3327 EKtot = 487819.9656 EPtot = -2132151.2982 BOND = 20554.0377 ANGLE = 54372.5109 DIHED = 76194.2520 1-4 NB = 25294.9236 1-4 EEL = 341373.1992 VDWAALS = 231097.8575 EELEC = -2881038.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 85908.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644333.1474 EKtot = 488723.5174 EPtot = -2133056.6648 BOND = 20388.9967 ANGLE = 54570.0055 DIHED = 76504.6200 1-4 NB = 25231.8897 1-4 EEL = 341320.7343 VDWAALS = 232000.1451 EELEC = -2883073.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 85909.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644323.4443 EKtot = 488129.7177 EPtot = -2132453.1621 BOND = 20654.7089 ANGLE = 54644.9811 DIHED = 76273.9335 1-4 NB = 25322.3123 1-4 EEL = 341488.0500 VDWAALS = 230363.4946 EELEC = -2881200.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 85910.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644325.3373 EKtot = 488018.4556 EPtot = -2132343.7929 BOND = 20601.2429 ANGLE = 54328.2610 DIHED = 76166.3509 1-4 NB = 25214.3505 1-4 EEL = 340934.0504 VDWAALS = 229513.6200 EELEC = -2879101.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 85911.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644322.9789 EKtot = 487400.5513 EPtot = -2131723.5301 BOND = 20488.9885 ANGLE = 54522.9211 DIHED = 76100.6193 1-4 NB = 25372.8505 1-4 EEL = 341386.6175 VDWAALS = 231386.7379 EELEC = -2880982.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 85912.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644331.8350 EKtot = 488327.2959 EPtot = -2132659.1308 BOND = 20631.4991 ANGLE = 54361.3135 DIHED = 76280.7923 1-4 NB = 25330.5474 1-4 EEL = 341444.8669 VDWAALS = 231585.8271 EELEC = -2882293.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 85913.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644330.2147 EKtot = 487236.4778 EPtot = -2131566.6926 BOND = 20507.8856 ANGLE = 54448.8068 DIHED = 76070.9580 1-4 NB = 25358.4719 1-4 EEL = 341424.3205 VDWAALS = 230630.3063 EELEC = -2880007.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 85914.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644322.2318 EKtot = 487398.9497 EPtot = -2131721.1815 BOND = 20389.4237 ANGLE = 54689.4325 DIHED = 76323.7339 1-4 NB = 25307.0888 1-4 EEL = 341337.6615 VDWAALS = 231798.4268 EELEC = -2881566.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 85915.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644322.8258 EKtot = 487066.2933 EPtot = -2131389.1191 BOND = 20667.0248 ANGLE = 54222.7926 DIHED = 76264.7994 1-4 NB = 25256.6607 1-4 EEL = 340980.5431 VDWAALS = 231107.8307 EELEC = -2879888.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 85916.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644322.8954 EKtot = 487968.1722 EPtot = -2132291.0676 BOND = 20389.2493 ANGLE = 54375.2907 DIHED = 76267.4075 1-4 NB = 25276.3584 1-4 EEL = 341376.0979 VDWAALS = 230070.2694 EELEC = -2880045.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 85917.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644325.7692 EKtot = 488072.4592 EPtot = -2132398.2284 BOND = 20679.2388 ANGLE = 54361.9582 DIHED = 76275.9054 1-4 NB = 25205.0608 1-4 EEL = 341022.8824 VDWAALS = 231041.6526 EELEC = -2880984.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 85918.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644327.5387 EKtot = 488058.0779 EPtot = -2132385.6166 BOND = 20683.2683 ANGLE = 54032.4405 DIHED = 76293.1843 1-4 NB = 25247.1347 1-4 EEL = 341429.1686 VDWAALS = 230201.3173 EELEC = -2880272.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 85919.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644328.7673 EKtot = 487725.2641 EPtot = -2132054.0314 BOND = 20465.8618 ANGLE = 54242.9681 DIHED = 76104.1958 1-4 NB = 25259.4795 1-4 EEL = 341332.8037 VDWAALS = 230809.2579 EELEC = -2880268.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 85920.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644323.9278 EKtot = 487667.3170 EPtot = -2131991.2448 BOND = 20635.8156 ANGLE = 54360.4139 DIHED = 76248.4432 1-4 NB = 25223.4358 1-4 EEL = 341054.5442 VDWAALS = 229788.9327 EELEC = -2879302.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 85921.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644332.5219 EKtot = 487844.6281 EPtot = -2132177.1500 BOND = 20509.7951 ANGLE = 54306.8116 DIHED = 76316.1627 1-4 NB = 25366.6781 1-4 EEL = 341496.1809 VDWAALS = 231326.0704 EELEC = -2881498.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 85922.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644331.5141 EKtot = 488637.5468 EPtot = -2132969.0610 BOND = 20421.7300 ANGLE = 54499.5854 DIHED = 76230.7800 1-4 NB = 25303.0970 1-4 EEL = 341118.2518 VDWAALS = 230898.1722 EELEC = -2881440.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 85923.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644323.5084 EKtot = 487593.4873 EPtot = -2131916.9957 BOND = 20472.0833 ANGLE = 54212.5390 DIHED = 76374.2265 1-4 NB = 25210.9323 1-4 EEL = 341520.2582 VDWAALS = 231056.0270 EELEC = -2880763.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 85924.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644333.4406 EKtot = 488001.9165 EPtot = -2132335.3571 BOND = 20502.3011 ANGLE = 54399.1381 DIHED = 76361.1648 1-4 NB = 25188.5121 1-4 EEL = 341060.0486 VDWAALS = 230212.7027 EELEC = -2880059.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 85925.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644335.6966 EKtot = 487509.2028 EPtot = -2131844.8994 BOND = 20372.1769 ANGLE = 54013.2954 DIHED = 76368.8393 1-4 NB = 25429.5275 1-4 EEL = 341429.5899 VDWAALS = 229997.4182 EELEC = -2879455.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 85926.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644334.0054 EKtot = 489009.6117 EPtot = -2133343.6171 BOND = 20633.0834 ANGLE = 53987.2401 DIHED = 76246.9257 1-4 NB = 25284.2362 1-4 EEL = 341201.2838 VDWAALS = 230168.6905 EELEC = -2880865.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 85927.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644329.6580 EKtot = 487854.9193 EPtot = -2132184.5773 BOND = 20424.1703 ANGLE = 54202.1485 DIHED = 76152.5164 1-4 NB = 25284.4086 1-4 EEL = 341086.0020 VDWAALS = 230169.9790 EELEC = -2879503.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 85928.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644325.4771 EKtot = 488316.3106 EPtot = -2132641.7877 BOND = 20396.0741 ANGLE = 54071.0365 DIHED = 76315.2440 1-4 NB = 25280.7625 1-4 EEL = 341295.2631 VDWAALS = 230434.8115 EELEC = -2880434.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 85929.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644326.3704 EKtot = 487401.4407 EPtot = -2131727.8110 BOND = 20532.3271 ANGLE = 54405.2020 DIHED = 76121.1298 1-4 NB = 25254.9400 1-4 EEL = 341188.2806 VDWAALS = 230524.2681 EELEC = -2879753.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 85930.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644328.2232 EKtot = 487693.9931 EPtot = -2132022.2163 BOND = 20414.3223 ANGLE = 54619.1128 DIHED = 76348.1530 1-4 NB = 25281.5416 1-4 EEL = 341026.5219 VDWAALS = 230177.4891 EELEC = -2879889.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 85931.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644322.3442 EKtot = 488207.5089 EPtot = -2132529.8531 BOND = 20504.5356 ANGLE = 54539.8610 DIHED = 76103.3889 1-4 NB = 25305.1692 1-4 EEL = 341246.0683 VDWAALS = 230245.2405 EELEC = -2880474.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 85932.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644328.1704 EKtot = 487341.5330 EPtot = -2131669.7034 BOND = 20543.6783 ANGLE = 54407.3731 DIHED = 76244.0577 1-4 NB = 25282.4782 1-4 EEL = 341070.2775 VDWAALS = 230340.4873 EELEC = -2879558.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 85933.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644330.2516 EKtot = 487909.8579 EPtot = -2132240.1096 BOND = 20674.2275 ANGLE = 54111.3877 DIHED = 76110.8022 1-4 NB = 25303.1937 1-4 EEL = 341086.5286 VDWAALS = 231270.9005 EELEC = -2880797.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 85934.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644332.5778 EKtot = 488178.6682 EPtot = -2132511.2460 BOND = 20551.9904 ANGLE = 54326.8430 DIHED = 76158.3223 1-4 NB = 25368.2427 1-4 EEL = 341445.9471 VDWAALS = 230861.8469 EELEC = -2881224.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 85935.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644330.2683 EKtot = 487257.2103 EPtot = -2131587.4786 BOND = 20369.2877 ANGLE = 54543.1987 DIHED = 76134.4309 1-4 NB = 25273.3300 1-4 EEL = 341314.4303 VDWAALS = 231407.7065 EELEC = -2880629.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 85936.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644330.3890 EKtot = 488288.2533 EPtot = -2132618.6423 BOND = 20387.1865 ANGLE = 54264.5037 DIHED = 76032.9236 1-4 NB = 25422.1127 1-4 EEL = 341560.1045 VDWAALS = 229713.9027 EELEC = -2879999.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 85937.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644330.4708 EKtot = 487304.7305 EPtot = -2131635.2013 BOND = 20461.4267 ANGLE = 54667.7621 DIHED = 76153.4167 1-4 NB = 25210.5562 1-4 EEL = 340972.1402 VDWAALS = 230443.1302 EELEC = -2879543.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 85938.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644328.7100 EKtot = 487484.2856 EPtot = -2131812.9956 BOND = 20559.6792 ANGLE = 54513.3908 DIHED = 76276.7080 1-4 NB = 25110.9262 1-4 EEL = 341198.6993 VDWAALS = 230494.1073 EELEC = -2879966.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 85939.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644332.9950 EKtot = 488155.2315 EPtot = -2132488.2266 BOND = 20478.5631 ANGLE = 54337.0017 DIHED = 76034.8770 1-4 NB = 25327.8809 1-4 EEL = 341172.5607 VDWAALS = 230322.4226 EELEC = -2880161.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 85940.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644336.2935 EKtot = 487778.3451 EPtot = -2132114.6385 BOND = 20518.8080 ANGLE = 54252.5508 DIHED = 76248.8815 1-4 NB = 25374.5016 1-4 EEL = 341436.0889 VDWAALS = 231158.8702 EELEC = -2881104.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 85941.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644326.9540 EKtot = 488315.4923 EPtot = -2132642.4464 BOND = 20727.0630 ANGLE = 54793.6510 DIHED = 76134.1572 1-4 NB = 25118.5503 1-4 EEL = 341108.4201 VDWAALS = 231576.6744 EELEC = -2882100.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 85942.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644328.2965 EKtot = 487274.2581 EPtot = -2131602.5546 BOND = 20448.9223 ANGLE = 54752.7605 DIHED = 76163.9854 1-4 NB = 25350.3791 1-4 EEL = 341399.7922 VDWAALS = 231836.4009 EELEC = -2881554.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 85943.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644324.3943 EKtot = 487378.6675 EPtot = -2131703.0618 BOND = 20608.7769 ANGLE = 54526.4223 DIHED = 76084.4246 1-4 NB = 25210.9106 1-4 EEL = 341523.7113 VDWAALS = 229569.7007 EELEC = -2879227.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 85944.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644323.5844 EKtot = 487193.5122 EPtot = -2131517.0966 BOND = 20296.9800 ANGLE = 54452.6267 DIHED = 76040.7305 1-4 NB = 25317.3342 1-4 EEL = 341312.2899 VDWAALS = 231205.8643 EELEC = -2880142.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 85945.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644330.4749 EKtot = 487954.9185 EPtot = -2132285.3934 BOND = 20586.6268 ANGLE = 54205.2812 DIHED = 76257.5012 1-4 NB = 25287.6350 1-4 EEL = 341403.8290 VDWAALS = 230015.0997 EELEC = -2880041.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 85946.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644335.7394 EKtot = 487349.6117 EPtot = -2131685.3511 BOND = 20446.8765 ANGLE = 54452.1935 DIHED = 76155.7886 1-4 NB = 25295.9873 1-4 EEL = 341334.7440 VDWAALS = 231708.8870 EELEC = -2881079.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 85947.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644326.4446 EKtot = 487800.4764 EPtot = -2132126.9210 BOND = 20786.6819 ANGLE = 54700.3795 DIHED = 76124.7535 1-4 NB = 25224.8693 1-4 EEL = 341120.1674 VDWAALS = 231149.5125 EELEC = -2881233.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 85948.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644326.4652 EKtot = 486935.3708 EPtot = -2131261.8360 BOND = 20618.4396 ANGLE = 54151.1305 DIHED = 76288.1847 1-4 NB = 25255.9066 1-4 EEL = 341234.1820 VDWAALS = 228980.7614 EELEC = -2877790.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 85949.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644326.4377 EKtot = 487532.6870 EPtot = -2131859.1247 BOND = 20513.8741 ANGLE = 54564.8673 DIHED = 76038.0927 1-4 NB = 25324.2783 1-4 EEL = 341309.0114 VDWAALS = 230682.2891 EELEC = -2880291.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 85950.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644332.0790 EKtot = 488310.9959 EPtot = -2132643.0749 BOND = 20548.3924 ANGLE = 54204.5373 DIHED = 76259.6320 1-4 NB = 25210.7508 1-4 EEL = 341350.7223 VDWAALS = 230834.8719 EELEC = -2881051.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 85951.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644328.0009 EKtot = 487293.7764 EPtot = -2131621.7774 BOND = 20350.6882 ANGLE = 54116.2878 DIHED = 76123.3422 1-4 NB = 25275.0394 1-4 EEL = 341666.3790 VDWAALS = 229976.7157 EELEC = -2879130.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 85952.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644330.9037 EKtot = 488507.4079 EPtot = -2132838.3116 BOND = 20516.0093 ANGLE = 54185.4368 DIHED = 76058.2127 1-4 NB = 25307.1460 1-4 EEL = 341215.7849 VDWAALS = 230142.3754 EELEC = -2880263.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 85953.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644330.9089 EKtot = 487633.1518 EPtot = -2131964.0607 BOND = 20387.1654 ANGLE = 54444.9627 DIHED = 76228.4832 1-4 NB = 25279.7272 1-4 EEL = 341156.7790 VDWAALS = 231423.3818 EELEC = -2880884.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 85954.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644329.8257 EKtot = 487337.2323 EPtot = -2131667.0579 BOND = 20584.8118 ANGLE = 54384.4195 DIHED = 76229.7219 1-4 NB = 25217.2995 1-4 EEL = 340900.8479 VDWAALS = 230976.0500 EELEC = -2879960.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 85955.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644328.5719 EKtot = 488132.5732 EPtot = -2132461.1451 BOND = 20387.3415 ANGLE = 54434.0973 DIHED = 76176.1498 1-4 NB = 25293.1160 1-4 EEL = 341204.5021 VDWAALS = 229563.7954 EELEC = -2879520.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 85956.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644329.9132 EKtot = 487863.8743 EPtot = -2132193.7875 BOND = 20279.3776 ANGLE = 54370.8685 DIHED = 76130.0348 1-4 NB = 25383.0372 1-4 EEL = 341667.9270 VDWAALS = 229865.4536 EELEC = -2879890.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 85957.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644326.2633 EKtot = 487992.5030 EPtot = -2132318.7664 BOND = 20615.9025 ANGLE = 54388.2855 DIHED = 76239.4344 1-4 NB = 25253.3086 1-4 EEL = 341240.4392 VDWAALS = 229996.4781 EELEC = -2880052.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 85958.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644325.2065 EKtot = 488060.5343 EPtot = -2132385.7408 BOND = 20251.6485 ANGLE = 54517.5886 DIHED = 76230.2347 1-4 NB = 25251.0236 1-4 EEL = 341246.0344 VDWAALS = 230248.3847 EELEC = -2880130.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 85959.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644321.8333 EKtot = 488384.9858 EPtot = -2132706.8192 BOND = 20313.3002 ANGLE = 54279.2931 DIHED = 76275.4170 1-4 NB = 25153.6116 1-4 EEL = 341290.6233 VDWAALS = 231071.4243 EELEC = -2881090.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 85960.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644327.1547 EKtot = 487949.1856 EPtot = -2132276.3403 BOND = 20389.9659 ANGLE = 54179.0889 DIHED = 76196.6079 1-4 NB = 25200.5800 1-4 EEL = 341252.8007 VDWAALS = 229941.5854 EELEC = -2879436.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 85961.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644330.8217 EKtot = 488395.4309 EPtot = -2132726.2526 BOND = 20282.0828 ANGLE = 54224.7138 DIHED = 76105.4852 1-4 NB = 25246.8943 1-4 EEL = 341242.5689 VDWAALS = 231048.2877 EELEC = -2880876.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 85962.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644327.4580 EKtot = 488703.9612 EPtot = -2133031.4192 BOND = 20335.7972 ANGLE = 54298.0230 DIHED = 76276.8928 1-4 NB = 25194.1528 1-4 EEL = 341189.7150 VDWAALS = 231773.2712 EELEC = -2882099.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 85963.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644324.4630 EKtot = 487858.0191 EPtot = -2132182.4821 BOND = 20466.0891 ANGLE = 54406.5835 DIHED = 76290.6636 1-4 NB = 25296.1673 1-4 EEL = 341590.2794 VDWAALS = 231121.7585 EELEC = -2881354.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 85964.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644325.2727 EKtot = 487932.7729 EPtot = -2132258.0456 BOND = 20648.2235 ANGLE = 54394.5628 DIHED = 76238.5040 1-4 NB = 25310.4481 1-4 EEL = 341349.6331 VDWAALS = 231670.4164 EELEC = -2881869.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 85965.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644324.3847 EKtot = 487936.3560 EPtot = -2132260.7406 BOND = 20373.8476 ANGLE = 54550.6117 DIHED = 76050.4379 1-4 NB = 25331.4178 1-4 EEL = 341328.0753 VDWAALS = 230673.5074 EELEC = -2880568.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 85966.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644327.4588 EKtot = 487944.2901 EPtot = -2132271.7489 BOND = 20444.9168 ANGLE = 54241.4122 DIHED = 76047.0807 1-4 NB = 25374.1695 1-4 EEL = 341298.5118 VDWAALS = 231024.9930 EELEC = -2880702.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 85967.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644331.7097 EKtot = 488714.9915 EPtot = -2133046.7012 BOND = 20468.7694 ANGLE = 54281.0126 DIHED = 76320.4953 1-4 NB = 25216.7499 1-4 EEL = 341153.9558 VDWAALS = 232490.4223 EELEC = -2882978.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 85968.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644326.3052 EKtot = 488148.3624 EPtot = -2132474.6675 BOND = 20568.4136 ANGLE = 54127.2890 DIHED = 76005.4326 1-4 NB = 25408.2064 1-4 EEL = 341499.1671 VDWAALS = 230407.2388 EELEC = -2880490.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 85969.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644327.3632 EKtot = 487484.1379 EPtot = -2131811.5012 BOND = 20518.7512 ANGLE = 54334.2103 DIHED = 76331.6580 1-4 NB = 25328.6799 1-4 EEL = 341240.6473 VDWAALS = 230557.2266 EELEC = -2880122.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 85970.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644331.6592 EKtot = 488104.3121 EPtot = -2132435.9713 BOND = 20644.7400 ANGLE = 54232.7758 DIHED = 76112.1155 1-4 NB = 25307.2468 1-4 EEL = 341382.7075 VDWAALS = 230011.3322 EELEC = -2880126.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 85971.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644324.2807 EKtot = 487684.8954 EPtot = -2132009.1760 BOND = 20397.7317 ANGLE = 54263.1044 DIHED = 76266.7875 1-4 NB = 25383.0261 1-4 EEL = 341678.9529 VDWAALS = 231849.6993 EELEC = -2881848.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 85972.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644330.2706 EKtot = 487460.7093 EPtot = -2131790.9800 BOND = 20443.9602 ANGLE = 54135.7809 DIHED = 76364.8915 1-4 NB = 25344.9449 1-4 EEL = 341157.1231 VDWAALS = 229927.1850 EELEC = -2879164.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 85973.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644325.2010 EKtot = 487622.4640 EPtot = -2131947.6651 BOND = 20530.3096 ANGLE = 54255.8125 DIHED = 76221.6992 1-4 NB = 25254.9088 1-4 EEL = 341472.4494 VDWAALS = 230729.9468 EELEC = -2880412.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 85974.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644323.9143 EKtot = 488183.2619 EPtot = -2132507.1762 BOND = 20571.6805 ANGLE = 54448.0703 DIHED = 76213.2586 1-4 NB = 25240.8695 1-4 EEL = 341448.5815 VDWAALS = 230953.4739 EELEC = -2881383.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 85975.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644327.5612 EKtot = 487718.4274 EPtot = -2132045.9886 BOND = 20456.8541 ANGLE = 54409.9945 DIHED = 76040.4465 1-4 NB = 25166.4972 1-4 EEL = 341272.0839 VDWAALS = 231220.9701 EELEC = -2880612.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 85976.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644324.7430 EKtot = 488718.2967 EPtot = -2133043.0397 BOND = 20830.0545 ANGLE = 54328.7581 DIHED = 76035.0680 1-4 NB = 25193.9046 1-4 EEL = 341169.0277 VDWAALS = 231020.5686 EELEC = -2881620.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 85977.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644332.4706 EKtot = 488293.5600 EPtot = -2132626.0307 BOND = 20391.6422 ANGLE = 54394.6204 DIHED = 76292.3279 1-4 NB = 25254.7771 1-4 EEL = 341309.6093 VDWAALS = 230187.5543 EELEC = -2880456.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 85978.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644329.0919 EKtot = 487586.4854 EPtot = -2131915.5772 BOND = 20438.4023 ANGLE = 54746.5693 DIHED = 76272.6728 1-4 NB = 25293.8469 1-4 EEL = 341375.6353 VDWAALS = 229990.2932 EELEC = -2880032.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 85979.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644335.6649 EKtot = 488324.2186 EPtot = -2132659.8835 BOND = 20427.0448 ANGLE = 54383.6106 DIHED = 76022.2191 1-4 NB = 25295.0788 1-4 EEL = 341284.5408 VDWAALS = 229141.4846 EELEC = -2879213.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 85980.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644326.2300 EKtot = 487732.7020 EPtot = -2132058.9320 BOND = 20517.1513 ANGLE = 54449.8760 DIHED = 76149.8563 1-4 NB = 25272.8383 1-4 EEL = 341328.2935 VDWAALS = 230195.7042 EELEC = -2879972.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 85981.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644328.7603 EKtot = 488663.3210 EPtot = -2132992.0813 BOND = 20561.3897 ANGLE = 54336.3070 DIHED = 76116.8925 1-4 NB = 25262.4680 1-4 EEL = 341382.8062 VDWAALS = 231212.5772 EELEC = -2881864.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 85982.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644325.2698 EKtot = 488382.7900 EPtot = -2132708.0597 BOND = 20454.7097 ANGLE = 54165.6409 DIHED = 76233.6571 1-4 NB = 25354.6460 1-4 EEL = 341381.8808 VDWAALS = 231370.4162 EELEC = -2881669.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 85983.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644323.4244 EKtot = 487415.0478 EPtot = -2131738.4721 BOND = 20477.0517 ANGLE = 54305.1221 DIHED = 76241.9769 1-4 NB = 25311.1905 1-4 EEL = 341483.4382 VDWAALS = 229351.0620 EELEC = -2878908.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 85984.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644325.6777 EKtot = 488044.9440 EPtot = -2132370.6218 BOND = 20478.2217 ANGLE = 54209.7719 DIHED = 76159.6674 1-4 NB = 25352.5851 1-4 EEL = 341558.1377 VDWAALS = 230507.2073 EELEC = -2880636.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 85985.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644321.1299 EKtot = 487344.9442 EPtot = -2131666.0741 BOND = 20592.9981 ANGLE = 54290.9703 DIHED = 76142.5841 1-4 NB = 25245.2252 1-4 EEL = 341402.9337 VDWAALS = 232039.2608 EELEC = -2881380.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 85986.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644323.3980 EKtot = 487458.5197 EPtot = -2131781.9177 BOND = 20543.4648 ANGLE = 54358.0185 DIHED = 76184.2683 1-4 NB = 25181.0627 1-4 EEL = 341390.9449 VDWAALS = 229089.6495 EELEC = -2878529.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 85987.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644321.8041 EKtot = 487930.3139 EPtot = -2132252.1180 BOND = 20344.2278 ANGLE = 54392.2341 DIHED = 76066.4965 1-4 NB = 25291.6721 1-4 EEL = 341363.7619 VDWAALS = 231081.8515 EELEC = -2880792.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 85988.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644319.4128 EKtot = 487350.9237 EPtot = -2131670.3365 BOND = 20626.5987 ANGLE = 54071.5521 DIHED = 76060.2053 1-4 NB = 25178.7284 1-4 EEL = 341277.9444 VDWAALS = 230961.4753 EELEC = -2879846.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 85989.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644323.6461 EKtot = 487888.1868 EPtot = -2132211.8328 BOND = 20412.7264 ANGLE = 54344.3592 DIHED = 76135.5158 1-4 NB = 25211.5163 1-4 EEL = 341458.0577 VDWAALS = 230685.2926 EELEC = -2880459.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 85990.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644325.1227 EKtot = 488028.9547 EPtot = -2132354.0774 BOND = 20487.6649 ANGLE = 54263.8437 DIHED = 76140.5737 1-4 NB = 25224.1218 1-4 EEL = 341327.2527 VDWAALS = 231467.6180 EELEC = -2881265.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 85991.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644325.2547 EKtot = 487575.7425 EPtot = -2131900.9972 BOND = 20379.5608 ANGLE = 54578.7707 DIHED = 76220.7139 1-4 NB = 25264.0510 1-4 EEL = 341205.1679 VDWAALS = 231083.9311 EELEC = -2880633.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 85992.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644326.8483 EKtot = 487936.5457 EPtot = -2132263.3940 BOND = 20489.4625 ANGLE = 54248.8300 DIHED = 76117.8935 1-4 NB = 25404.0311 1-4 EEL = 341376.8180 VDWAALS = 230408.8488 EELEC = -2880309.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 85993.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644328.1407 EKtot = 487920.7791 EPtot = -2132248.9199 BOND = 20508.0928 ANGLE = 54252.7701 DIHED = 76094.1036 1-4 NB = 25272.9364 1-4 EEL = 341426.5281 VDWAALS = 230690.9795 EELEC = -2880494.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 85994.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644326.2491 EKtot = 488828.5861 EPtot = -2133154.8352 BOND = 20356.0438 ANGLE = 54381.0207 DIHED = 76043.7827 1-4 NB = 25332.4047 1-4 EEL = 341343.1688 VDWAALS = 231654.7075 EELEC = -2882265.9635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 85995.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644330.4050 EKtot = 488027.4718 EPtot = -2132357.8768 BOND = 20343.1574 ANGLE = 54238.2486 DIHED = 76130.8625 1-4 NB = 25226.6124 1-4 EEL = 341389.8185 VDWAALS = 232068.0295 EELEC = -2881754.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 85996.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644329.7207 EKtot = 488425.5476 EPtot = -2132755.2683 BOND = 20411.0187 ANGLE = 54004.6336 DIHED = 76381.5536 1-4 NB = 25352.5431 1-4 EEL = 341405.5561 VDWAALS = 230348.1650 EELEC = -2880658.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 85997.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644326.9933 EKtot = 487361.0245 EPtot = -2131688.0177 BOND = 20428.4623 ANGLE = 54147.0351 DIHED = 76209.6895 1-4 NB = 25385.3021 1-4 EEL = 341574.8382 VDWAALS = 231614.2170 EELEC = -2881047.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 85998.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644324.9987 EKtot = 487793.4316 EPtot = -2132118.4304 BOND = 20484.8793 ANGLE = 54542.9217 DIHED = 76091.9929 1-4 NB = 25214.4696 1-4 EEL = 341054.6053 VDWAALS = 229872.6761 EELEC = -2879379.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 85999.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644326.8743 EKtot = 488104.5726 EPtot = -2132431.4470 BOND = 20402.8863 ANGLE = 54463.2535 DIHED = 76249.3555 1-4 NB = 25308.4254 1-4 EEL = 341270.5076 VDWAALS = 231743.9459 EELEC = -2881869.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 86000.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644329.1730 EKtot = 488446.4827 EPtot = -2132775.6557 BOND = 20282.3730 ANGLE = 54196.4648 DIHED = 76270.6744 1-4 NB = 25336.2147 1-4 EEL = 341393.1088 VDWAALS = 231011.1402 EELEC = -2881265.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 86001.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644330.3762 EKtot = 488476.2301 EPtot = -2132806.6064 BOND = 20368.4354 ANGLE = 54239.4584 DIHED = 76388.4601 1-4 NB = 25299.9420 1-4 EEL = 341597.0141 VDWAALS = 229939.2621 EELEC = -2880639.1785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 86002.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644326.9443 EKtot = 487826.1549 EPtot = -2132153.0992 BOND = 20487.7788 ANGLE = 54288.9426 DIHED = 76093.0922 1-4 NB = 25295.5076 1-4 EEL = 341568.3691 VDWAALS = 230967.7663 EELEC = -2880854.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 86003.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644334.1975 EKtot = 488978.6685 EPtot = -2133312.8660 BOND = 20372.1157 ANGLE = 54139.1850 DIHED = 76080.0759 1-4 NB = 25208.5804 1-4 EEL = 341236.9676 VDWAALS = 231063.6898 EELEC = -2881413.4804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 86004.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644326.5066 EKtot = 488068.5441 EPtot = -2132395.0507 BOND = 20598.3083 ANGLE = 53929.6770 DIHED = 76213.6661 1-4 NB = 25182.3605 1-4 EEL = 341284.3833 VDWAALS = 231234.5186 EELEC = -2880837.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 86005.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644322.8870 EKtot = 487673.4880 EPtot = -2131996.3750 BOND = 20657.0462 ANGLE = 54480.7221 DIHED = 76022.1146 1-4 NB = 25152.6673 1-4 EEL = 341123.5528 VDWAALS = 230986.4036 EELEC = -2880418.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 86006.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644322.8961 EKtot = 487736.9558 EPtot = -2132059.8519 BOND = 20480.2704 ANGLE = 54696.5189 DIHED = 76203.3859 1-4 NB = 25183.7191 1-4 EEL = 341222.3192 VDWAALS = 230415.1653 EELEC = -2880261.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 86007.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644324.9736 EKtot = 487902.7937 EPtot = -2132227.7672 BOND = 20533.8873 ANGLE = 54372.9477 DIHED = 76231.5530 1-4 NB = 25309.4926 1-4 EEL = 341311.9927 VDWAALS = 230729.6524 EELEC = -2880717.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 86008.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644321.3456 EKtot = 487759.6132 EPtot = -2132080.9588 BOND = 20488.5156 ANGLE = 54241.8747 DIHED = 76173.1023 1-4 NB = 25294.5038 1-4 EEL = 341533.9220 VDWAALS = 231513.6453 EELEC = -2881326.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 86009.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644326.6176 EKtot = 488244.8685 EPtot = -2132571.4861 BOND = 20683.4295 ANGLE = 54403.5197 DIHED = 76387.0521 1-4 NB = 25142.4086 1-4 EEL = 341202.6881 VDWAALS = 229103.2942 EELEC = -2879493.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 86010.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644325.1127 EKtot = 487340.5281 EPtot = -2131665.6408 BOND = 20327.8502 ANGLE = 54250.6768 DIHED = 76173.9164 1-4 NB = 25326.9727 1-4 EEL = 341627.6649 VDWAALS = 230176.8169 EELEC = -2879549.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 86011.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644327.4541 EKtot = 488275.9897 EPtot = -2132603.4438 BOND = 20286.0687 ANGLE = 54463.8982 DIHED = 76122.7731 1-4 NB = 25362.0072 1-4 EEL = 341405.9576 VDWAALS = 229306.4631 EELEC = -2879550.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 86012.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644327.0164 EKtot = 487969.7897 EPtot = -2132296.8061 BOND = 20363.3672 ANGLE = 54119.7734 DIHED = 76126.9232 1-4 NB = 25308.6317 1-4 EEL = 341187.3795 VDWAALS = 230219.6351 EELEC = -2879622.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 86013.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644324.6379 EKtot = 487207.8608 EPtot = -2131532.4987 BOND = 20421.4302 ANGLE = 54542.1955 DIHED = 76340.6722 1-4 NB = 25208.1106 1-4 EEL = 341126.6203 VDWAALS = 230269.0673 EELEC = -2879440.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 86014.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644321.3759 EKtot = 487456.2758 EPtot = -2131777.6517 BOND = 20404.3832 ANGLE = 54531.5184 DIHED = 76273.8301 1-4 NB = 25207.8844 1-4 EEL = 341271.5688 VDWAALS = 229818.0288 EELEC = -2879284.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 86015.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644327.8705 EKtot = 487524.9398 EPtot = -2131852.8102 BOND = 20380.5941 ANGLE = 54515.3281 DIHED = 76226.1442 1-4 NB = 25413.6109 1-4 EEL = 341567.2842 VDWAALS = 230103.9656 EELEC = -2880059.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 86016.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644328.3543 EKtot = 487588.9983 EPtot = -2131917.3526 BOND = 20502.2461 ANGLE = 54275.6415 DIHED = 76163.0021 1-4 NB = 25232.1551 1-4 EEL = 341501.3481 VDWAALS = 231318.7601 EELEC = -2880910.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 86017.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644330.1994 EKtot = 487180.4040 EPtot = -2131510.6034 BOND = 20425.4307 ANGLE = 54466.3988 DIHED = 76091.8720 1-4 NB = 25216.8688 1-4 EEL = 341519.7427 VDWAALS = 229985.7804 EELEC = -2879216.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 86018.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644327.3259 EKtot = 488205.0112 EPtot = -2132532.3372 BOND = 20238.0397 ANGLE = 54329.9788 DIHED = 76295.9438 1-4 NB = 25200.5141 1-4 EEL = 341316.7259 VDWAALS = 229605.8484 EELEC = -2879519.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 86019.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644325.8337 EKtot = 487572.6579 EPtot = -2131898.4916 BOND = 20386.8108 ANGLE = 54682.5370 DIHED = 76267.5133 1-4 NB = 25229.8571 1-4 EEL = 341302.3814 VDWAALS = 231766.5060 EELEC = -2881534.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 86020.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644328.5732 EKtot = 488324.3911 EPtot = -2132652.9643 BOND = 20509.7277 ANGLE = 54430.5296 DIHED = 76201.8279 1-4 NB = 25254.8641 1-4 EEL = 341529.2603 VDWAALS = 231821.0994 EELEC = -2882400.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 86021.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644325.2851 EKtot = 488136.4408 EPtot = -2132461.7259 BOND = 20357.8890 ANGLE = 54191.8321 DIHED = 76206.6377 1-4 NB = 25238.4843 1-4 EEL = 341446.0012 VDWAALS = 230336.5105 EELEC = -2880239.0806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 86022.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644326.4240 EKtot = 487639.9362 EPtot = -2131966.3602 BOND = 20590.9836 ANGLE = 54172.1480 DIHED = 76233.5893 1-4 NB = 25337.1380 1-4 EEL = 341491.1383 VDWAALS = 231101.5807 EELEC = -2880892.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 86023.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644327.3433 EKtot = 487521.0964 EPtot = -2131848.4396 BOND = 20505.8400 ANGLE = 54356.7886 DIHED = 76306.1639 1-4 NB = 25239.4790 1-4 EEL = 341151.1624 VDWAALS = 229488.2756 EELEC = -2878896.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 86024.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644324.3212 EKtot = 487479.8102 EPtot = -2131804.1314 BOND = 20514.1164 ANGLE = 54104.6893 DIHED = 76238.0206 1-4 NB = 25357.1848 1-4 EEL = 341479.2105 VDWAALS = 230055.9299 EELEC = -2879553.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 86025.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644327.2338 EKtot = 487929.7864 EPtot = -2132257.0202 BOND = 20490.5005 ANGLE = 54228.7571 DIHED = 76128.5203 1-4 NB = 25373.9429 1-4 EEL = 341551.4059 VDWAALS = 231576.5521 EELEC = -2881606.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 86026.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644329.5648 EKtot = 488616.6165 EPtot = -2132946.1813 BOND = 20545.1873 ANGLE = 54088.1391 DIHED = 76364.9602 1-4 NB = 25236.1205 1-4 EEL = 341001.0082 VDWAALS = 231422.2167 EELEC = -2881603.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 86027.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644326.1302 EKtot = 487693.7510 EPtot = -2132019.8812 BOND = 20481.7143 ANGLE = 54429.6683 DIHED = 76259.3503 1-4 NB = 25343.6532 1-4 EEL = 341290.4072 VDWAALS = 231030.9374 EELEC = -2880855.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 86028.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644323.7975 EKtot = 487502.7332 EPtot = -2131826.5307 BOND = 20530.1005 ANGLE = 54509.6064 DIHED = 76250.6870 1-4 NB = 25309.0453 1-4 EEL = 341612.9891 VDWAALS = 230778.6656 EELEC = -2880817.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 86029.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644329.9764 EKtot = 487579.8685 EPtot = -2131909.8449 BOND = 20482.7959 ANGLE = 54438.9145 DIHED = 76222.4152 1-4 NB = 25357.5089 1-4 EEL = 341431.8648 VDWAALS = 230537.9829 EELEC = -2880381.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 86030.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644331.2787 EKtot = 488232.9814 EPtot = -2132564.2601 BOND = 20423.6773 ANGLE = 54539.4320 DIHED = 76277.6319 1-4 NB = 25320.6496 1-4 EEL = 341278.9713 VDWAALS = 231771.0196 EELEC = -2882175.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 86031.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644332.7302 EKtot = 487672.8222 EPtot = -2132005.5525 BOND = 20518.0547 ANGLE = 54377.8128 DIHED = 76194.5749 1-4 NB = 25341.6350 1-4 EEL = 341442.2263 VDWAALS = 230994.2641 EELEC = -2880874.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 86032.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644332.0425 EKtot = 487769.8020 EPtot = -2132101.8446 BOND = 20519.6094 ANGLE = 54424.3349 DIHED = 76192.5938 1-4 NB = 25464.5591 1-4 EEL = 341388.1153 VDWAALS = 230066.3275 EELEC = -2880157.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 86033.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644324.5273 EKtot = 487535.5944 EPtot = -2131860.1217 BOND = 20461.3699 ANGLE = 54197.0009 DIHED = 76217.2318 1-4 NB = 25324.6658 1-4 EEL = 341211.4901 VDWAALS = 230782.8139 EELEC = -2880054.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 86034.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644321.6996 EKtot = 487410.7524 EPtot = -2131732.4520 BOND = 20509.5747 ANGLE = 54530.7768 DIHED = 76108.1346 1-4 NB = 25252.8576 1-4 EEL = 341192.0940 VDWAALS = 231593.0099 EELEC = -2880918.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 86035.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644327.9617 EKtot = 488417.4183 EPtot = -2132745.3800 BOND = 20388.1155 ANGLE = 54279.1395 DIHED = 76255.8769 1-4 NB = 25127.8423 1-4 EEL = 341188.6974 VDWAALS = 230063.9550 EELEC = -2880049.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 86036.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644331.9593 EKtot = 488221.6669 EPtot = -2132553.6262 BOND = 20320.2440 ANGLE = 54517.1550 DIHED = 76276.2997 1-4 NB = 25213.4494 1-4 EEL = 341338.0717 VDWAALS = 231591.5148 EELEC = -2881810.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 86037.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644327.0521 EKtot = 488972.6415 EPtot = -2133299.6936 BOND = 20547.6999 ANGLE = 54530.5189 DIHED = 76388.1728 1-4 NB = 25169.9018 1-4 EEL = 341247.3980 VDWAALS = 230939.8221 EELEC = -2882123.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 86038.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644328.5620 EKtot = 488183.1998 EPtot = -2132511.7618 BOND = 20630.3683 ANGLE = 54258.7820 DIHED = 76052.7941 1-4 NB = 25348.5729 1-4 EEL = 341391.5878 VDWAALS = 231175.6898 EELEC = -2881369.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 86039.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644335.4810 EKtot = 487785.6563 EPtot = -2132121.1374 BOND = 20485.8212 ANGLE = 54140.9116 DIHED = 76199.9402 1-4 NB = 25296.3057 1-4 EEL = 341219.2262 VDWAALS = 231644.8718 EELEC = -2881108.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 86040.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644326.1701 EKtot = 487539.2394 EPtot = -2131865.4095 BOND = 20733.1222 ANGLE = 54720.3457 DIHED = 76248.0544 1-4 NB = 25212.2573 1-4 EEL = 341022.3313 VDWAALS = 230962.2121 EELEC = -2880763.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 86041.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644332.2387 EKtot = 488418.5862 EPtot = -2132750.8249 BOND = 20588.3402 ANGLE = 54394.8227 DIHED = 76084.5411 1-4 NB = 25287.7710 1-4 EEL = 341314.6802 VDWAALS = 231427.0684 EELEC = -2881848.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 86042.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644331.2014 EKtot = 487934.3656 EPtot = -2132265.5670 BOND = 20547.6275 ANGLE = 54472.8879 DIHED = 76123.0827 1-4 NB = 25274.5193 1-4 EEL = 341278.7137 VDWAALS = 230080.0488 EELEC = -2880042.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 86043.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644329.6178 EKtot = 487848.1314 EPtot = -2132177.7492 BOND = 20483.8478 ANGLE = 54507.1496 DIHED = 76286.6215 1-4 NB = 25281.0362 1-4 EEL = 341467.8483 VDWAALS = 230802.3163 EELEC = -2881006.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 86044.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644327.2718 EKtot = 487927.2654 EPtot = -2132254.5372 BOND = 20631.7693 ANGLE = 54418.2742 DIHED = 76184.8617 1-4 NB = 25273.3653 1-4 EEL = 341146.8822 VDWAALS = 231382.0620 EELEC = -2881291.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 86045.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644327.3179 EKtot = 487353.0522 EPtot = -2131680.3701 BOND = 20729.4450 ANGLE = 54529.5412 DIHED = 76145.0849 1-4 NB = 25311.5040 1-4 EEL = 341372.3430 VDWAALS = 230100.5267 EELEC = -2879868.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 86046.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644325.2713 EKtot = 488123.0064 EPtot = -2132448.2777 BOND = 20281.6505 ANGLE = 54324.8324 DIHED = 76383.9182 1-4 NB = 25292.6005 1-4 EEL = 341372.9286 VDWAALS = 230900.3062 EELEC = -2881004.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 86047.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644326.1040 EKtot = 487898.7236 EPtot = -2132224.8276 BOND = 20660.0506 ANGLE = 54357.2746 DIHED = 76197.6031 1-4 NB = 25117.1573 1-4 EEL = 341164.8921 VDWAALS = 230624.0546 EELEC = -2880345.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 86048.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644324.6377 EKtot = 488043.3832 EPtot = -2132368.0209 BOND = 20553.1495 ANGLE = 54656.8474 DIHED = 76133.2160 1-4 NB = 25165.0750 1-4 EEL = 341386.8215 VDWAALS = 229829.0332 EELEC = -2880092.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 86049.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644326.0413 EKtot = 487543.6635 EPtot = -2131869.7048 BOND = 20624.4931 ANGLE = 54344.6674 DIHED = 76075.3833 1-4 NB = 25402.8661 1-4 EEL = 341597.5127 VDWAALS = 230982.3818 EELEC = -2880897.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 86050.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644329.4618 EKtot = 487529.2740 EPtot = -2131858.7358 BOND = 20733.6703 ANGLE = 54172.7941 DIHED = 76240.0874 1-4 NB = 25133.8963 1-4 EEL = 341215.9150 VDWAALS = 231700.5623 EELEC = -2881055.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 86051.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644330.0527 EKtot = 488302.4888 EPtot = -2132632.5416 BOND = 20497.3308 ANGLE = 54081.2831 DIHED = 76275.3164 1-4 NB = 25293.3195 1-4 EEL = 341520.7763 VDWAALS = 230512.1630 EELEC = -2880812.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 86052.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644326.9810 EKtot = 487855.9241 EPtot = -2132182.9052 BOND = 20823.7990 ANGLE = 54091.7838 DIHED = 76095.0510 1-4 NB = 25216.5878 1-4 EEL = 341388.6936 VDWAALS = 230463.7625 EELEC = -2880262.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 86053.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644325.2195 EKtot = 487771.7283 EPtot = -2132096.9478 BOND = 20591.1362 ANGLE = 54592.0071 DIHED = 76230.8016 1-4 NB = 25105.8740 1-4 EEL = 341240.9431 VDWAALS = 230078.5861 EELEC = -2879936.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 86054.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644321.9898 EKtot = 487025.5377 EPtot = -2131347.5275 BOND = 20575.6031 ANGLE = 54851.1313 DIHED = 76075.0544 1-4 NB = 25199.6813 1-4 EEL = 341287.6359 VDWAALS = 228443.1763 EELEC = -2877779.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 86055.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644325.8299 EKtot = 487800.8290 EPtot = -2132126.6589 BOND = 20620.9968 ANGLE = 54715.0715 DIHED = 76328.0556 1-4 NB = 25223.9653 1-4 EEL = 341145.5047 VDWAALS = 230958.5223 EELEC = -2881118.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 86056.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644326.8551 EKtot = 488208.4105 EPtot = -2132535.2656 BOND = 20493.1272 ANGLE = 54693.9328 DIHED = 76185.9166 1-4 NB = 25189.9972 1-4 EEL = 341102.5487 VDWAALS = 230100.5889 EELEC = -2880301.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 86057.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644326.5282 EKtot = 487691.8786 EPtot = -2132018.4067 BOND = 20637.4631 ANGLE = 54269.8058 DIHED = 76205.3346 1-4 NB = 25261.5339 1-4 EEL = 341242.6976 VDWAALS = 231176.1150 EELEC = -2880811.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 86058.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644324.5031 EKtot = 488083.2472 EPtot = -2132407.7503 BOND = 20628.2193 ANGLE = 54477.2114 DIHED = 76211.8412 1-4 NB = 25232.0355 1-4 EEL = 341024.6122 VDWAALS = 231632.6549 EELEC = -2881614.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 86059.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644330.0921 EKtot = 487697.3761 EPtot = -2132027.4682 BOND = 20580.9160 ANGLE = 54496.2151 DIHED = 76326.9203 1-4 NB = 25282.6394 1-4 EEL = 341252.9526 VDWAALS = 229863.7198 EELEC = -2879830.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 86060.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644324.8206 EKtot = 487602.1570 EPtot = -2131926.9777 BOND = 20597.3307 ANGLE = 54407.0075 DIHED = 76306.7708 1-4 NB = 25391.8741 1-4 EEL = 341465.9597 VDWAALS = 231296.9493 EELEC = -2881392.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 86061.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644324.9521 EKtot = 487606.6418 EPtot = -2131931.5939 BOND = 20598.6594 ANGLE = 54541.8017 DIHED = 76127.7834 1-4 NB = 25349.4802 1-4 EEL = 341241.0567 VDWAALS = 229392.4465 EELEC = -2879182.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 86062.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644327.9490 EKtot = 487669.9811 EPtot = -2131997.9301 BOND = 20392.0777 ANGLE = 54341.5897 DIHED = 76199.3182 1-4 NB = 25391.9422 1-4 EEL = 341488.1170 VDWAALS = 230575.2312 EELEC = -2880386.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 86063.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644333.4306 EKtot = 488738.1898 EPtot = -2133071.6204 BOND = 20692.6039 ANGLE = 54206.9792 DIHED = 76155.8334 1-4 NB = 25218.3101 1-4 EEL = 341503.7754 VDWAALS = 230250.0010 EELEC = -2881099.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 86064.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644326.9135 EKtot = 487735.0048 EPtot = -2132061.9182 BOND = 20650.6601 ANGLE = 54785.5478 DIHED = 76202.5322 1-4 NB = 25260.2889 1-4 EEL = 341528.5941 VDWAALS = 231398.2468 EELEC = -2881887.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 86065.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644334.2878 EKtot = 488309.7003 EPtot = -2132643.9882 BOND = 20492.0414 ANGLE = 54543.4656 DIHED = 76320.7376 1-4 NB = 25319.8900 1-4 EEL = 341126.8544 VDWAALS = 232488.0246 EELEC = -2882935.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 86066.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644329.3245 EKtot = 487283.1578 EPtot = -2131612.4823 BOND = 20648.1115 ANGLE = 54598.7950 DIHED = 75973.8319 1-4 NB = 25214.5862 1-4 EEL = 341235.9179 VDWAALS = 230639.6617 EELEC = -2879923.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 86067.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644328.0453 EKtot = 488710.2666 EPtot = -2133038.3119 BOND = 20539.1367 ANGLE = 54866.6018 DIHED = 76193.2801 1-4 NB = 25224.8300 1-4 EEL = 341236.0868 VDWAALS = 231115.8933 EELEC = -2882214.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 86068.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644327.0727 EKtot = 488268.8646 EPtot = -2132595.9374 BOND = 20704.2139 ANGLE = 54759.4157 DIHED = 76273.2992 1-4 NB = 25306.0563 1-4 EEL = 341234.1955 VDWAALS = 230843.8356 EELEC = -2881716.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 86069.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644327.4279 EKtot = 488356.8095 EPtot = -2132684.2374 BOND = 20620.2098 ANGLE = 54408.6596 DIHED = 76102.7920 1-4 NB = 25319.2193 1-4 EEL = 341331.8569 VDWAALS = 230852.2961 EELEC = -2881319.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 86070.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644328.7854 EKtot = 487482.2215 EPtot = -2131811.0069 BOND = 20579.5764 ANGLE = 54643.3222 DIHED = 76309.1701 1-4 NB = 25226.4847 1-4 EEL = 341370.2643 VDWAALS = 230564.7576 EELEC = -2880504.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 86071.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644326.6026 EKtot = 487898.4505 EPtot = -2132225.0530 BOND = 20414.1825 ANGLE = 54503.9931 DIHED = 76258.2265 1-4 NB = 25234.1458 1-4 EEL = 341332.7712 VDWAALS = 231038.3062 EELEC = -2881006.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 86072.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644328.4039 EKtot = 488280.4605 EPtot = -2132608.8644 BOND = 20621.2420 ANGLE = 54583.7246 DIHED = 76180.7090 1-4 NB = 25246.0175 1-4 EEL = 341391.3746 VDWAALS = 230910.2937 EELEC = -2881542.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 86073.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644328.3353 EKtot = 488163.6868 EPtot = -2132492.0221 BOND = 20236.3106 ANGLE = 54551.0634 DIHED = 76230.4016 1-4 NB = 25327.2591 1-4 EEL = 341234.2803 VDWAALS = 231180.3982 EELEC = -2881251.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 86074.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644322.3183 EKtot = 487283.7312 EPtot = -2131606.0495 BOND = 20714.0725 ANGLE = 54664.9164 DIHED = 76102.8819 1-4 NB = 25239.9640 1-4 EEL = 341438.3740 VDWAALS = 232029.4524 EELEC = -2881795.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 86075.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644317.1374 EKtot = 487868.0351 EPtot = -2132185.1725 BOND = 20557.7573 ANGLE = 54454.0133 DIHED = 76078.8360 1-4 NB = 25331.5925 1-4 EEL = 341603.4406 VDWAALS = 230914.2028 EELEC = -2881125.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 86076.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644326.0547 EKtot = 487871.8592 EPtot = -2132197.9138 BOND = 20441.4183 ANGLE = 54993.4439 DIHED = 76299.4407 1-4 NB = 25305.6431 1-4 EEL = 341075.5561 VDWAALS = 232036.3686 EELEC = -2882349.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 86077.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644328.5455 EKtot = 487827.0951 EPtot = -2132155.6406 BOND = 20480.3192 ANGLE = 54755.4144 DIHED = 76291.1041 1-4 NB = 25297.6327 1-4 EEL = 341292.1773 VDWAALS = 231052.9150 EELEC = -2881325.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 86078.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644324.7669 EKtot = 487570.6847 EPtot = -2131895.4517 BOND = 20539.4278 ANGLE = 54673.4727 DIHED = 76278.0636 1-4 NB = 25225.0973 1-4 EEL = 341298.5046 VDWAALS = 230747.6717 EELEC = -2880657.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 86079.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644333.2533 EKtot = 488470.5657 EPtot = -2132803.8190 BOND = 20496.0523 ANGLE = 54590.1346 DIHED = 76307.0193 1-4 NB = 25263.3573 1-4 EEL = 341207.2380 VDWAALS = 231538.4810 EELEC = -2882206.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 86080.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644326.9418 EKtot = 487572.5411 EPtot = -2131899.4829 BOND = 20387.4525 ANGLE = 54403.2582 DIHED = 76218.5840 1-4 NB = 25393.6010 1-4 EEL = 341486.4901 VDWAALS = 230305.3104 EELEC = -2880094.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 86081.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644329.1863 EKtot = 487599.1616 EPtot = -2131928.3479 BOND = 20576.9617 ANGLE = 54501.7534 DIHED = 76241.1714 1-4 NB = 25361.3566 1-4 EEL = 341241.0095 VDWAALS = 230598.9918 EELEC = -2880449.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 86082.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644329.6641 EKtot = 487761.0721 EPtot = -2132090.7362 BOND = 20763.1717 ANGLE = 54171.1621 DIHED = 76225.4381 1-4 NB = 25335.2977 1-4 EEL = 341309.0833 VDWAALS = 230815.6198 EELEC = -2880710.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 86083.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644325.3652 EKtot = 487674.5096 EPtot = -2131999.8748 BOND = 20629.6191 ANGLE = 54567.0562 DIHED = 76169.3647 1-4 NB = 25170.2676 1-4 EEL = 341092.8427 VDWAALS = 230988.1831 EELEC = -2880617.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 86084.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644326.8824 EKtot = 488736.1950 EPtot = -2133063.0774 BOND = 20600.4822 ANGLE = 54483.4599 DIHED = 76203.2844 1-4 NB = 25267.3150 1-4 EEL = 341477.6598 VDWAALS = 231058.8904 EELEC = -2882154.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 86085.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644329.7518 EKtot = 487957.8043 EPtot = -2132287.5561 BOND = 20575.0293 ANGLE = 54509.0351 DIHED = 76247.0440 1-4 NB = 25238.0047 1-4 EEL = 340876.3746 VDWAALS = 231591.5942 EELEC = -2881324.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 86086.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644326.8823 EKtot = 488597.6709 EPtot = -2132924.5532 BOND = 20598.8909 ANGLE = 54204.1193 DIHED = 76070.4536 1-4 NB = 25205.2228 1-4 EEL = 341285.4643 VDWAALS = 230515.1546 EELEC = -2880803.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 86087.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644330.5698 EKtot = 488388.7668 EPtot = -2132719.3366 BOND = 20483.2137 ANGLE = 54483.6537 DIHED = 76229.8701 1-4 NB = 25329.8647 1-4 EEL = 341167.4381 VDWAALS = 231168.3043 EELEC = -2881581.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 86088.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644330.5777 EKtot = 488380.8756 EPtot = -2132711.4533 BOND = 20649.8370 ANGLE = 54294.6024 DIHED = 76112.1775 1-4 NB = 25226.0051 1-4 EEL = 341059.8636 VDWAALS = 230797.5885 EELEC = -2880851.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 86089.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644329.1939 EKtot = 487549.7782 EPtot = -2131878.9720 BOND = 20807.5501 ANGLE = 54468.7314 DIHED = 76148.3918 1-4 NB = 25314.5849 1-4 EEL = 341260.2594 VDWAALS = 230863.9522 EELEC = -2880742.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 86090.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644330.8758 EKtot = 487675.0960 EPtot = -2132005.9718 BOND = 20400.9467 ANGLE = 54571.4172 DIHED = 76240.8452 1-4 NB = 25332.4392 1-4 EEL = 341664.0085 VDWAALS = 230915.6299 EELEC = -2881131.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 86091.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644329.1623 EKtot = 487933.7680 EPtot = -2132262.9303 BOND = 20713.2409 ANGLE = 54648.7856 DIHED = 76035.2443 1-4 NB = 25216.2194 1-4 EEL = 341628.5784 VDWAALS = 230000.1821 EELEC = -2880505.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 86092.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644327.8409 EKtot = 486971.0371 EPtot = -2131298.8780 BOND = 20552.8854 ANGLE = 54470.1688 DIHED = 76073.1199 1-4 NB = 25363.7092 1-4 EEL = 341426.6667 VDWAALS = 230317.5004 EELEC = -2879502.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 86093.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644330.5056 EKtot = 487745.6039 EPtot = -2132076.1095 BOND = 20644.2634 ANGLE = 54494.3963 DIHED = 76212.3952 1-4 NB = 25304.8967 1-4 EEL = 341217.0197 VDWAALS = 231524.1517 EELEC = -2881473.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 86094.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644331.4258 EKtot = 487932.0441 EPtot = -2132263.4699 BOND = 20556.2879 ANGLE = 54046.3355 DIHED = 76013.3630 1-4 NB = 25382.6489 1-4 EEL = 341556.5618 VDWAALS = 229748.3530 EELEC = -2879567.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 86095.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644326.2621 EKtot = 487720.6173 EPtot = -2132046.8793 BOND = 20548.9152 ANGLE = 54178.2049 DIHED = 76139.4264 1-4 NB = 25274.8838 1-4 EEL = 341249.1220 VDWAALS = 230386.1653 EELEC = -2879823.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 86096.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644325.5201 EKtot = 487697.2888 EPtot = -2132022.8090 BOND = 20368.2344 ANGLE = 54453.1532 DIHED = 76236.8413 1-4 NB = 25346.8944 1-4 EEL = 341229.0399 VDWAALS = 231742.2378 EELEC = -2881399.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 86097.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644327.8069 EKtot = 487276.1670 EPtot = -2131603.9740 BOND = 20373.4130 ANGLE = 54324.1533 DIHED = 76260.5416 1-4 NB = 25374.3232 1-4 EEL = 341525.7504 VDWAALS = 230835.3676 EELEC = -2880297.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 86098.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644331.1803 EKtot = 488221.1416 EPtot = -2132552.3219 BOND = 20527.1551 ANGLE = 54343.8578 DIHED = 76254.0826 1-4 NB = 25246.1334 1-4 EEL = 341110.7183 VDWAALS = 230356.8242 EELEC = -2880391.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 86099.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644326.7206 EKtot = 488263.8231 EPtot = -2132590.5437 BOND = 20656.6895 ANGLE = 54465.0539 DIHED = 76024.6179 1-4 NB = 25341.4065 1-4 EEL = 341390.9095 VDWAALS = 230411.9212 EELEC = -2880881.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 86100.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644330.8993 EKtot = 488396.1741 EPtot = -2132727.0734 BOND = 20659.8383 ANGLE = 54263.3950 DIHED = 76289.9235 1-4 NB = 25377.3055 1-4 EEL = 341373.6164 VDWAALS = 230731.2378 EELEC = -2881422.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 86101.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644327.4443 EKtot = 486938.0837 EPtot = -2131265.5280 BOND = 20592.9690 ANGLE = 54474.6775 DIHED = 76182.5800 1-4 NB = 25249.9002 1-4 EEL = 341383.7415 VDWAALS = 230325.6067 EELEC = -2879475.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 86102.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644329.2574 EKtot = 488118.4439 EPtot = -2132447.7012 BOND = 20479.1163 ANGLE = 54659.1848 DIHED = 76222.1535 1-4 NB = 25320.5032 1-4 EEL = 341472.5858 VDWAALS = 230332.7748 EELEC = -2880934.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 86103.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644328.8506 EKtot = 488309.1397 EPtot = -2132637.9903 BOND = 20445.4218 ANGLE = 54194.0612 DIHED = 76259.1019 1-4 NB = 25325.4927 1-4 EEL = 341422.9421 VDWAALS = 231197.5989 EELEC = -2881482.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 86104.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644325.6156 EKtot = 488007.8951 EPtot = -2132333.5107 BOND = 20440.7584 ANGLE = 54886.3957 DIHED = 76211.3336 1-4 NB = 25126.1026 1-4 EEL = 340923.0284 VDWAALS = 230345.3946 EELEC = -2880266.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 86105.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644326.6654 EKtot = 488415.1869 EPtot = -2132741.8523 BOND = 20432.6036 ANGLE = 54679.6777 DIHED = 76050.2001 1-4 NB = 25075.0202 1-4 EEL = 341242.1557 VDWAALS = 231085.7186 EELEC = -2881307.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 86106.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644330.7987 EKtot = 487616.3791 EPtot = -2131947.1777 BOND = 20547.8278 ANGLE = 54537.7636 DIHED = 76365.8022 1-4 NB = 25229.0283 1-4 EEL = 341104.4409 VDWAALS = 229550.0517 EELEC = -2879282.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 86107.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644327.6094 EKtot = 487713.9231 EPtot = -2132041.5324 BOND = 20528.1198 ANGLE = 54294.2713 DIHED = 76172.4058 1-4 NB = 25311.1685 1-4 EEL = 341141.0791 VDWAALS = 230008.9089 EELEC = -2879497.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 86108.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644331.3655 EKtot = 487461.4727 EPtot = -2131792.8382 BOND = 20450.6753 ANGLE = 54397.4605 DIHED = 76143.2475 1-4 NB = 25195.9691 1-4 EEL = 341333.8090 VDWAALS = 230798.8920 EELEC = -2880112.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 86109.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644331.2880 EKtot = 488325.3363 EPtot = -2132656.6243 BOND = 20555.6349 ANGLE = 54370.4330 DIHED = 76157.2886 1-4 NB = 25188.3423 1-4 EEL = 341271.1623 VDWAALS = 229899.7171 EELEC = -2880099.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 86110.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644328.4763 EKtot = 487812.7696 EPtot = -2132141.2458 BOND = 20618.2271 ANGLE = 54370.0586 DIHED = 76260.1888 1-4 NB = 25366.9857 1-4 EEL = 341537.4594 VDWAALS = 230674.8311 EELEC = -2880968.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 86111.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644326.4009 EKtot = 488048.1853 EPtot = -2132374.5862 BOND = 20431.9308 ANGLE = 54404.7174 DIHED = 76289.1787 1-4 NB = 25260.6934 1-4 EEL = 341259.1725 VDWAALS = 230954.0975 EELEC = -2880974.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 86112.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644324.9155 EKtot = 488114.8186 EPtot = -2132439.7341 BOND = 20577.4032 ANGLE = 54099.5144 DIHED = 76084.7635 1-4 NB = 25298.7804 1-4 EEL = 341191.4855 VDWAALS = 231772.3836 EELEC = -2881464.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 86113.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644326.2899 EKtot = 487668.0895 EPtot = -2131994.3794 BOND = 20648.4221 ANGLE = 54502.0210 DIHED = 76212.7501 1-4 NB = 25219.2011 1-4 EEL = 341472.6432 VDWAALS = 230665.9326 EELEC = -2880715.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 86114.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644326.3077 EKtot = 487989.9865 EPtot = -2132316.2941 BOND = 20369.9188 ANGLE = 54520.5465 DIHED = 76146.1382 1-4 NB = 25279.5874 1-4 EEL = 341111.7101 VDWAALS = 229589.2934 EELEC = -2879333.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 86115.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644329.7139 EKtot = 488210.9207 EPtot = -2132540.6346 BOND = 20443.0148 ANGLE = 54213.1283 DIHED = 76264.3312 1-4 NB = 25285.5513 1-4 EEL = 341540.7880 VDWAALS = 231100.7991 EELEC = -2881388.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 86116.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644325.3353 EKtot = 487843.2664 EPtot = -2132168.6017 BOND = 20780.7904 ANGLE = 54241.6575 DIHED = 76172.6816 1-4 NB = 25240.8980 1-4 EEL = 341286.0948 VDWAALS = 231132.3060 EELEC = -2881023.0300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 86117.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644327.3887 EKtot = 487761.7806 EPtot = -2132089.1693 BOND = 20243.3649 ANGLE = 54471.1014 DIHED = 76264.4778 1-4 NB = 25358.7963 1-4 EEL = 341383.8308 VDWAALS = 231146.0084 EELEC = -2880956.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 86118.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644333.5584 EKtot = 488046.9219 EPtot = -2132380.4803 BOND = 20530.4860 ANGLE = 54498.2159 DIHED = 76229.7369 1-4 NB = 25172.4691 1-4 EEL = 341319.1691 VDWAALS = 232256.0624 EELEC = -2882386.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 86119.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644332.2945 EKtot = 488759.0565 EPtot = -2133091.3510 BOND = 20720.7505 ANGLE = 54407.2108 DIHED = 76116.2528 1-4 NB = 25268.6727 1-4 EEL = 341256.9576 VDWAALS = 230277.7804 EELEC = -2881138.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 86120.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644332.4372 EKtot = 488589.4793 EPtot = -2132921.9164 BOND = 20343.6353 ANGLE = 54416.2849 DIHED = 76324.7352 1-4 NB = 25408.0020 1-4 EEL = 341502.0295 VDWAALS = 230443.9203 EELEC = -2881360.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 86121.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644331.2867 EKtot = 487469.6222 EPtot = -2131800.9089 BOND = 20533.7351 ANGLE = 54317.7518 DIHED = 76181.7148 1-4 NB = 25394.1090 1-4 EEL = 341454.3395 VDWAALS = 230001.6989 EELEC = -2879684.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 86122.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644333.6767 EKtot = 487448.5402 EPtot = -2131782.2169 BOND = 20598.3256 ANGLE = 53967.1121 DIHED = 76267.7835 1-4 NB = 25295.3538 1-4 EEL = 341392.5749 VDWAALS = 229707.8566 EELEC = -2879011.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 86123.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644325.3247 EKtot = 488285.8692 EPtot = -2132611.1939 BOND = 20586.6685 ANGLE = 54530.5073 DIHED = 76369.7550 1-4 NB = 25253.8941 1-4 EEL = 341364.6793 VDWAALS = 231612.3205 EELEC = -2882329.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 86124.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644324.5250 EKtot = 488036.3098 EPtot = -2132360.8348 BOND = 20286.0630 ANGLE = 54680.3596 DIHED = 76262.3666 1-4 NB = 25182.2797 1-4 EEL = 341230.5934 VDWAALS = 229848.4389 EELEC = -2879850.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 86125.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644328.3327 EKtot = 488287.9304 EPtot = -2132616.2630 BOND = 20483.9333 ANGLE = 54398.5888 DIHED = 76153.0653 1-4 NB = 25299.5718 1-4 EEL = 341254.2439 VDWAALS = 229111.2107 EELEC = -2879316.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 86126.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644324.6547 EKtot = 487761.6486 EPtot = -2132086.3033 BOND = 20615.1849 ANGLE = 54464.3370 DIHED = 76192.7142 1-4 NB = 25163.5933 1-4 EEL = 341108.0715 VDWAALS = 230237.6084 EELEC = -2879867.8129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 86127.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644324.9562 EKtot = 487422.4574 EPtot = -2131747.4137 BOND = 20402.0812 ANGLE = 54361.8741 DIHED = 76263.6954 1-4 NB = 25172.0368 1-4 EEL = 341483.2964 VDWAALS = 230644.6241 EELEC = -2880075.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 86128.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644326.6640 EKtot = 487652.1541 EPtot = -2131978.8181 BOND = 20608.7366 ANGLE = 54248.9796 DIHED = 76258.7790 1-4 NB = 25299.6895 1-4 EEL = 341559.1508 VDWAALS = 230037.5652 EELEC = -2879991.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 86129.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644328.6456 EKtot = 487808.8175 EPtot = -2132137.4631 BOND = 20503.8594 ANGLE = 54372.8197 DIHED = 76235.5790 1-4 NB = 25254.3085 1-4 EEL = 341244.0674 VDWAALS = 231086.0908 EELEC = -2880834.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 86130.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644331.0301 EKtot = 488018.4619 EPtot = -2132349.4920 BOND = 20481.2542 ANGLE = 54244.0567 DIHED = 76286.7671 1-4 NB = 25201.8392 1-4 EEL = 341336.2392 VDWAALS = 230589.0158 EELEC = -2880488.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 86131.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644325.8409 EKtot = 487704.5219 EPtot = -2132030.3628 BOND = 20560.2634 ANGLE = 54362.9805 DIHED = 76168.7615 1-4 NB = 25216.5503 1-4 EEL = 341458.8213 VDWAALS = 230407.2835 EELEC = -2880205.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 86132.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644323.3716 EKtot = 487775.2844 EPtot = -2132098.6560 BOND = 20421.2844 ANGLE = 54657.1596 DIHED = 76244.0341 1-4 NB = 25187.5923 1-4 EEL = 341426.5512 VDWAALS = 230814.2009 EELEC = -2880849.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 86133.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644327.6984 EKtot = 487754.9564 EPtot = -2132082.6548 BOND = 20618.8148 ANGLE = 54037.7755 DIHED = 76110.7278 1-4 NB = 25237.5230 1-4 EEL = 341479.8198 VDWAALS = 231361.1925 EELEC = -2880928.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 86134.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644329.2156 EKtot = 487978.9238 EPtot = -2132308.1394 BOND = 20484.1437 ANGLE = 54452.0227 DIHED = 76202.0380 1-4 NB = 25152.4597 1-4 EEL = 341098.0693 VDWAALS = 230825.9439 EELEC = -2880522.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 86135.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644329.8601 EKtot = 488291.4949 EPtot = -2132621.3550 BOND = 20470.5129 ANGLE = 54555.8628 DIHED = 76267.6532 1-4 NB = 25315.4521 1-4 EEL = 341212.9778 VDWAALS = 231051.5055 EELEC = -2881495.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 86136.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644328.5765 EKtot = 487718.6683 EPtot = -2132047.2448 BOND = 20549.8205 ANGLE = 54378.5910 DIHED = 76415.6341 1-4 NB = 25348.7292 1-4 EEL = 341374.0739 VDWAALS = 232174.4346 EELEC = -2882288.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 86137.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644332.0366 EKtot = 488011.3883 EPtot = -2132343.4248 BOND = 20396.7632 ANGLE = 54342.0916 DIHED = 76056.7858 1-4 NB = 25358.8866 1-4 EEL = 341364.0817 VDWAALS = 231632.1833 EELEC = -2881494.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 86138.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644331.4218 EKtot = 487614.1713 EPtot = -2131945.5931 BOND = 20762.0142 ANGLE = 54689.8847 DIHED = 76142.0989 1-4 NB = 25328.2317 1-4 EEL = 341192.4441 VDWAALS = 230324.7678 EELEC = -2880385.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 86139.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644329.5202 EKtot = 488441.5302 EPtot = -2132771.0504 BOND = 20559.6656 ANGLE = 54594.3437 DIHED = 76127.6187 1-4 NB = 25212.7508 1-4 EEL = 341396.5544 VDWAALS = 230608.3258 EELEC = -2881270.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 86140.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644326.5938 EKtot = 488052.2183 EPtot = -2132378.8121 BOND = 20548.6484 ANGLE = 54387.9989 DIHED = 76300.6393 1-4 NB = 25341.6988 1-4 EEL = 341359.7629 VDWAALS = 230747.0336 EELEC = -2881064.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 86141.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644330.9699 EKtot = 487711.8323 EPtot = -2132042.8022 BOND = 20609.4226 ANGLE = 54475.4533 DIHED = 76254.1087 1-4 NB = 25218.8639 1-4 EEL = 341456.8941 VDWAALS = 230710.0700 EELEC = -2880767.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 86142.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644329.1565 EKtot = 488133.8721 EPtot = -2132463.0286 BOND = 20485.8364 ANGLE = 54381.6426 DIHED = 76273.7497 1-4 NB = 25234.1409 1-4 EEL = 341489.5218 VDWAALS = 230260.7998 EELEC = -2880588.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 86143.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644336.1886 EKtot = 487830.6372 EPtot = -2132166.8258 BOND = 20622.4823 ANGLE = 54026.7819 DIHED = 76217.8528 1-4 NB = 25220.1468 1-4 EEL = 341642.2806 VDWAALS = 232067.5769 EELEC = -2881963.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 86144.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644328.4861 EKtot = 487360.6216 EPtot = -2131689.1077 BOND = 20445.4721 ANGLE = 54545.7417 DIHED = 76260.4359 1-4 NB = 25296.4220 1-4 EEL = 341556.4986 VDWAALS = 229767.8747 EELEC = -2879561.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 86145.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644324.1176 EKtot = 487364.7795 EPtot = -2131688.8972 BOND = 20565.6391 ANGLE = 54455.2326 DIHED = 76356.3729 1-4 NB = 25266.8043 1-4 EEL = 341130.0039 VDWAALS = 230891.5792 EELEC = -2880354.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 86146.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644324.6386 EKtot = 486977.6624 EPtot = -2131302.3010 BOND = 20605.5304 ANGLE = 54331.8623 DIHED = 76347.8841 1-4 NB = 25253.4549 1-4 EEL = 341223.1511 VDWAALS = 230811.5836 EELEC = -2879875.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 86147.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644323.8103 EKtot = 487652.5800 EPtot = -2131976.3903 BOND = 20721.4513 ANGLE = 54318.1169 DIHED = 76182.6422 1-4 NB = 25279.9551 1-4 EEL = 341124.8990 VDWAALS = 229778.6254 EELEC = -2879382.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 86148.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644321.8127 EKtot = 487864.7275 EPtot = -2132186.5401 BOND = 20647.1506 ANGLE = 54256.8250 DIHED = 76219.6790 1-4 NB = 25120.2723 1-4 EEL = 341406.9845 VDWAALS = 231125.7262 EELEC = -2880963.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 86149.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644325.7107 EKtot = 487335.8682 EPtot = -2131661.5789 BOND = 20459.1627 ANGLE = 54410.4705 DIHED = 76291.9509 1-4 NB = 25193.4996 1-4 EEL = 341284.6142 VDWAALS = 230836.2508 EELEC = -2880137.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 86150.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644327.5718 EKtot = 487765.0475 EPtot = -2132092.6193 BOND = 20410.3863 ANGLE = 54808.0489 DIHED = 76117.0527 1-4 NB = 25426.0167 1-4 EEL = 341154.9386 VDWAALS = 229881.8474 EELEC = -2879890.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 86151.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644325.0505 EKtot = 487874.0228 EPtot = -2132199.0733 BOND = 20482.2866 ANGLE = 54680.6030 DIHED = 76243.1847 1-4 NB = 25196.8114 1-4 EEL = 341268.2402 VDWAALS = 231407.3316 EELEC = -2881477.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 86152.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644328.6809 EKtot = 488995.0798 EPtot = -2133323.7607 BOND = 20413.1974 ANGLE = 54247.3021 DIHED = 76105.4006 1-4 NB = 25131.1095 1-4 EEL = 341247.8072 VDWAALS = 229763.8043 EELEC = -2880232.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 86153.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644320.2198 EKtot = 488407.8840 EPtot = -2132728.1037 BOND = 20676.0571 ANGLE = 54524.0291 DIHED = 76117.6814 1-4 NB = 25238.8134 1-4 EEL = 341251.9753 VDWAALS = 231534.9928 EELEC = -2882071.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 86154.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644330.3827 EKtot = 488766.3266 EPtot = -2133096.7093 BOND = 20391.1581 ANGLE = 54592.6939 DIHED = 76190.1932 1-4 NB = 25286.2504 1-4 EEL = 341511.7565 VDWAALS = 230832.1158 EELEC = -2881900.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 86155.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644330.0445 EKtot = 487933.6236 EPtot = -2132263.6681 BOND = 20730.3388 ANGLE = 54519.0080 DIHED = 76198.4960 1-4 NB = 25197.9962 1-4 EEL = 341276.0527 VDWAALS = 230048.3001 EELEC = -2880233.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 86156.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644330.3702 EKtot = 487752.8382 EPtot = -2132083.2084 BOND = 20603.7593 ANGLE = 54204.8413 DIHED = 76449.2539 1-4 NB = 25224.1771 1-4 EEL = 341321.8620 VDWAALS = 230843.0527 EELEC = -2880730.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 86157.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644322.5298 EKtot = 487955.0316 EPtot = -2132277.5614 BOND = 20371.5883 ANGLE = 54651.6527 DIHED = 76193.0090 1-4 NB = 25263.4241 1-4 EEL = 341368.9202 VDWAALS = 230542.1199 EELEC = -2880668.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 86158.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644319.6997 EKtot = 487415.0711 EPtot = -2131734.7708 BOND = 20475.7787 ANGLE = 54236.1244 DIHED = 76165.1100 1-4 NB = 25249.8690 1-4 EEL = 341080.0244 VDWAALS = 231630.2082 EELEC = -2880571.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 86159.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644325.4156 EKtot = 488212.6042 EPtot = -2132538.0198 BOND = 20506.4062 ANGLE = 54266.0654 DIHED = 76221.3412 1-4 NB = 25295.1673 1-4 EEL = 341386.6818 VDWAALS = 230883.4527 EELEC = -2881097.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 86160.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644328.4504 EKtot = 487820.9977 EPtot = -2132149.4482 BOND = 20652.6199 ANGLE = 54532.7108 DIHED = 76305.8157 1-4 NB = 25279.7029 1-4 EEL = 341385.0405 VDWAALS = 231168.8587 EELEC = -2881474.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 86161.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644328.0702 EKtot = 487825.3062 EPtot = -2132153.3764 BOND = 20555.3847 ANGLE = 54165.1468 DIHED = 76247.8469 1-4 NB = 25236.7555 1-4 EEL = 341331.5515 VDWAALS = 230569.7455 EELEC = -2880259.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 86162.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644328.1156 EKtot = 487968.4132 EPtot = -2132296.5289 BOND = 20292.1188 ANGLE = 54359.0994 DIHED = 76242.8416 1-4 NB = 25195.3147 1-4 EEL = 341133.0224 VDWAALS = 230128.1455 EELEC = -2879647.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 86163.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644319.5895 EKtot = 487853.7385 EPtot = -2132173.3280 BOND = 20609.2013 ANGLE = 54451.0734 DIHED = 76384.1116 1-4 NB = 25291.6106 1-4 EEL = 341079.3947 VDWAALS = 232141.3368 EELEC = -2882130.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 86164.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644322.4682 EKtot = 487681.4622 EPtot = -2132003.9304 BOND = 20364.2535 ANGLE = 54254.2946 DIHED = 76449.7391 1-4 NB = 25256.0446 1-4 EEL = 341222.8842 VDWAALS = 229881.7506 EELEC = -2879432.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 86165.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644324.6058 EKtot = 487707.0363 EPtot = -2132031.6421 BOND = 20253.0176 ANGLE = 54398.5698 DIHED = 76211.7836 1-4 NB = 25298.7828 1-4 EEL = 341245.4073 VDWAALS = 230420.7230 EELEC = -2879859.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 86166.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644326.0043 EKtot = 488835.4941 EPtot = -2133161.4984 BOND = 20519.0931 ANGLE = 54128.9916 DIHED = 76365.9353 1-4 NB = 25312.3698 1-4 EEL = 341106.8508 VDWAALS = 232816.5224 EELEC = -2883411.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 86167.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644321.0513 EKtot = 487706.7787 EPtot = -2132027.8300 BOND = 20686.1495 ANGLE = 54356.3442 DIHED = 76127.5329 1-4 NB = 25355.6708 1-4 EEL = 341134.0684 VDWAALS = 231262.4031 EELEC = -2880949.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 86168.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644329.2040 EKtot = 487759.9057 EPtot = -2132089.1096 BOND = 20503.8261 ANGLE = 54459.6531 DIHED = 76273.6773 1-4 NB = 25303.7406 1-4 EEL = 341182.5450 VDWAALS = 230973.9834 EELEC = -2880786.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 86169.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644324.5833 EKtot = 487888.4282 EPtot = -2132213.0116 BOND = 20419.9343 ANGLE = 54431.6527 DIHED = 76191.7070 1-4 NB = 25341.0279 1-4 EEL = 341398.4448 VDWAALS = 231808.5180 EELEC = -2881804.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 86170.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644318.9243 EKtot = 487429.0104 EPtot = -2131747.9347 BOND = 20535.1835 ANGLE = 54447.9215 DIHED = 76131.3308 1-4 NB = 25221.7353 1-4 EEL = 341276.7386 VDWAALS = 230289.0414 EELEC = -2879649.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 86171.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644320.1130 EKtot = 488320.9361 EPtot = -2132641.0491 BOND = 20385.3335 ANGLE = 54323.8734 DIHED = 76112.1295 1-4 NB = 25329.2538 1-4 EEL = 341764.6749 VDWAALS = 230056.5289 EELEC = -2880612.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 86172.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644318.8778 EKtot = 488063.2571 EPtot = -2132382.1349 BOND = 20445.1810 ANGLE = 54460.3736 DIHED = 76368.3951 1-4 NB = 25260.7288 1-4 EEL = 341268.9110 VDWAALS = 230216.7924 EELEC = -2880402.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 86173.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644318.1770 EKtot = 487984.0799 EPtot = -2132302.2569 BOND = 20392.6031 ANGLE = 54540.1105 DIHED = 76314.5786 1-4 NB = 25235.5395 1-4 EEL = 341278.0539 VDWAALS = 230808.9142 EELEC = -2880872.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 86174.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644326.2747 EKtot = 488805.8862 EPtot = -2133132.1609 BOND = 20491.0518 ANGLE = 54375.4546 DIHED = 76163.3892 1-4 NB = 25276.8780 1-4 EEL = 341237.8345 VDWAALS = 230350.4618 EELEC = -2881027.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 86175.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644330.6700 EKtot = 488226.3007 EPtot = -2132556.9707 BOND = 20496.5408 ANGLE = 54037.7175 DIHED = 76222.2698 1-4 NB = 25291.1005 1-4 EEL = 341225.6970 VDWAALS = 229766.7523 EELEC = -2879597.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 86176.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644317.5369 EKtot = 487311.4374 EPtot = -2131628.9744 BOND = 20510.5259 ANGLE = 54659.5599 DIHED = 76181.6702 1-4 NB = 25389.0522 1-4 EEL = 341597.8997 VDWAALS = 230496.8889 EELEC = -2880464.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 86177.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644323.1547 EKtot = 487430.8797 EPtot = -2131754.0344 BOND = 20502.0649 ANGLE = 54232.3507 DIHED = 76308.4753 1-4 NB = 25280.0835 1-4 EEL = 341615.9303 VDWAALS = 231505.8800 EELEC = -2881198.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 86178.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644324.7845 EKtot = 487430.7159 EPtot = -2131755.5004 BOND = 20364.1447 ANGLE = 54338.6095 DIHED = 76124.8686 1-4 NB = 25243.3721 1-4 EEL = 341337.9842 VDWAALS = 230633.6484 EELEC = -2879798.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 86179.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644323.8591 EKtot = 487774.0502 EPtot = -2132097.9093 BOND = 20535.6635 ANGLE = 54298.2759 DIHED = 76288.9837 1-4 NB = 25215.4625 1-4 EEL = 341205.3811 VDWAALS = 229893.2737 EELEC = -2879534.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 86180.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644324.6355 EKtot = 488522.8358 EPtot = -2132847.4713 BOND = 20297.0111 ANGLE = 54335.3049 DIHED = 76116.8787 1-4 NB = 25312.9925 1-4 EEL = 341295.4908 VDWAALS = 230584.2511 EELEC = -2880789.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 86181.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644323.8829 EKtot = 488264.3489 EPtot = -2132588.2318 BOND = 20445.7867 ANGLE = 54250.1669 DIHED = 76195.7372 1-4 NB = 25268.7807 1-4 EEL = 341304.6135 VDWAALS = 231957.6149 EELEC = -2882010.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 86182.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644323.7150 EKtot = 487711.2818 EPtot = -2132034.9968 BOND = 20447.9602 ANGLE = 54191.7067 DIHED = 76284.2476 1-4 NB = 25221.7688 1-4 EEL = 341290.3054 VDWAALS = 230918.1264 EELEC = -2880389.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 86183.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644323.8722 EKtot = 488025.4712 EPtot = -2132349.3433 BOND = 20506.1405 ANGLE = 54260.6770 DIHED = 76219.6457 1-4 NB = 25350.3359 1-4 EEL = 341270.5652 VDWAALS = 230368.1224 EELEC = -2880324.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 86184.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644322.1709 EKtot = 488386.8021 EPtot = -2132708.9730 BOND = 20409.7210 ANGLE = 54277.5376 DIHED = 76193.8700 1-4 NB = 25286.1469 1-4 EEL = 341487.1639 VDWAALS = 231507.1186 EELEC = -2881870.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 86185.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644317.3767 EKtot = 487221.9617 EPtot = -2131539.3384 BOND = 20592.7274 ANGLE = 54245.2930 DIHED = 76251.2224 1-4 NB = 25345.6453 1-4 EEL = 341333.1679 VDWAALS = 229194.8898 EELEC = -2878502.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 86186.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644321.7059 EKtot = 488516.5347 EPtot = -2132838.2407 BOND = 20486.5957 ANGLE = 54222.6579 DIHED = 76185.1572 1-4 NB = 25281.9616 1-4 EEL = 341510.7988 VDWAALS = 231242.9666 EELEC = -2881768.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 86187.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644319.3658 EKtot = 487295.7579 EPtot = -2131615.1237 BOND = 20359.8248 ANGLE = 54217.8559 DIHED = 76299.5666 1-4 NB = 25329.0044 1-4 EEL = 341645.2939 VDWAALS = 230909.7004 EELEC = -2880376.3696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 86188.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644323.5104 EKtot = 487259.8438 EPtot = -2131583.3541 BOND = 20508.0630 ANGLE = 54411.0050 DIHED = 76298.8575 1-4 NB = 25298.7457 1-4 EEL = 341235.9622 VDWAALS = 232866.8176 EELEC = -2882202.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 86189.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644325.7003 EKtot = 487840.3606 EPtot = -2132166.0609 BOND = 20535.8790 ANGLE = 54499.6670 DIHED = 76494.2793 1-4 NB = 25207.9410 1-4 EEL = 341501.6807 VDWAALS = 230171.0025 EELEC = -2880576.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 86190.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644323.4374 EKtot = 488172.9331 EPtot = -2132496.3705 BOND = 20538.2769 ANGLE = 54550.6121 DIHED = 76264.0181 1-4 NB = 25308.7430 1-4 EEL = 341129.0606 VDWAALS = 230508.1330 EELEC = -2880795.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 86191.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644322.9269 EKtot = 487812.9435 EPtot = -2132135.8704 BOND = 20703.2487 ANGLE = 54407.1057 DIHED = 76220.7865 1-4 NB = 25185.5408 1-4 EEL = 340982.1853 VDWAALS = 231475.3324 EELEC = -2881110.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 86192.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644327.4310 EKtot = 487629.3385 EPtot = -2131956.7695 BOND = 20552.5054 ANGLE = 54356.0200 DIHED = 76119.4729 1-4 NB = 25263.1680 1-4 EEL = 341176.8602 VDWAALS = 230589.4236 EELEC = -2880014.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 86193.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644318.7929 EKtot = 488316.4556 EPtot = -2132635.2485 BOND = 20704.0855 ANGLE = 54456.9607 DIHED = 76182.3836 1-4 NB = 25201.7545 1-4 EEL = 341486.1439 VDWAALS = 231623.1473 EELEC = -2882289.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 86194.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644318.6157 EKtot = 487630.2863 EPtot = -2131948.9020 BOND = 20471.2941 ANGLE = 54386.4000 DIHED = 76035.3706 1-4 NB = 25146.1886 1-4 EEL = 341340.2145 VDWAALS = 231179.6710 EELEC = -2880508.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 86195.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644318.9930 EKtot = 487949.8824 EPtot = -2132268.8755 BOND = 20570.3360 ANGLE = 54372.8263 DIHED = 76193.1669 1-4 NB = 25226.0674 1-4 EEL = 341555.4898 VDWAALS = 232686.9187 EELEC = -2882873.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 86196.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644324.3207 EKtot = 487680.1227 EPtot = -2132004.4435 BOND = 20474.4107 ANGLE = 54513.1540 DIHED = 76379.3541 1-4 NB = 25331.8504 1-4 EEL = 341444.7159 VDWAALS = 230657.8630 EELEC = -2880805.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 86197.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644323.0913 EKtot = 487653.3361 EPtot = -2131976.4274 BOND = 20673.3772 ANGLE = 54406.6742 DIHED = 76310.7833 1-4 NB = 25316.0745 1-4 EEL = 341419.3557 VDWAALS = 231257.6151 EELEC = -2881360.3073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 86198.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644328.3301 EKtot = 488380.8349 EPtot = -2132709.1650 BOND = 20505.4102 ANGLE = 54501.9524 DIHED = 76180.4723 1-4 NB = 25299.4538 1-4 EEL = 341433.3938 VDWAALS = 230265.0277 EELEC = -2880894.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 86199.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644327.2411 EKtot = 488228.0465 EPtot = -2132555.2876 BOND = 20496.8157 ANGLE = 54251.0613 DIHED = 76188.1547 1-4 NB = 25369.5382 1-4 EEL = 341378.9922 VDWAALS = 230675.0896 EELEC = -2880914.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 86200.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644325.4213 EKtot = 488174.6313 EPtot = -2132500.0527 BOND = 20615.2141 ANGLE = 54293.6093 DIHED = 76233.5008 1-4 NB = 25283.2658 1-4 EEL = 341284.0035 VDWAALS = 230607.1550 EELEC = -2880816.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 86201.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644323.5657 EKtot = 488155.1687 EPtot = -2132478.7344 BOND = 20289.2324 ANGLE = 54458.9510 DIHED = 76370.7870 1-4 NB = 25287.4448 1-4 EEL = 341397.3759 VDWAALS = 230729.7452 EELEC = -2881012.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 86202.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644324.0107 EKtot = 488173.0253 EPtot = -2132497.0360 BOND = 20669.9786 ANGLE = 54137.3264 DIHED = 76456.3724 1-4 NB = 25293.8998 1-4 EEL = 341433.2797 VDWAALS = 229727.3086 EELEC = -2880215.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 86203.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644324.5755 EKtot = 488096.1109 EPtot = -2132420.6864 BOND = 20431.4995 ANGLE = 54083.2560 DIHED = 76321.0829 1-4 NB = 25332.6346 1-4 EEL = 341303.1911 VDWAALS = 230218.1172 EELEC = -2880110.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 86204.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644323.4564 EKtot = 488046.2610 EPtot = -2132369.7175 BOND = 20424.1046 ANGLE = 54511.9179 DIHED = 76266.2873 1-4 NB = 25311.1554 1-4 EEL = 341227.8347 VDWAALS = 231488.3777 EELEC = -2881599.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 86205.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644322.0593 EKtot = 488341.6449 EPtot = -2132663.7043 BOND = 20339.0870 ANGLE = 54308.6026 DIHED = 76232.3223 1-4 NB = 25199.1203 1-4 EEL = 341388.0987 VDWAALS = 230779.2092 EELEC = -2880910.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 86206.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644325.1762 EKtot = 487949.2634 EPtot = -2132274.4396 BOND = 20384.5306 ANGLE = 54175.2051 DIHED = 76020.4865 1-4 NB = 25343.0739 1-4 EEL = 341302.4588 VDWAALS = 230823.5925 EELEC = -2880323.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 86207.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644331.8121 EKtot = 488443.6988 EPtot = -2132775.5110 BOND = 20360.4852 ANGLE = 54448.4225 DIHED = 76252.6602 1-4 NB = 25211.4636 1-4 EEL = 341440.4213 VDWAALS = 231253.3967 EELEC = -2881742.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 86208.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644326.1301 EKtot = 487358.0061 EPtot = -2131684.1363 BOND = 20558.0316 ANGLE = 54350.3427 DIHED = 76015.4949 1-4 NB = 25280.4392 1-4 EEL = 341522.8386 VDWAALS = 230329.6328 EELEC = -2879740.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 86209.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644326.3637 EKtot = 488907.8762 EPtot = -2133234.2399 BOND = 20398.4809 ANGLE = 54403.4691 DIHED = 76172.2775 1-4 NB = 25363.0894 1-4 EEL = 341304.0238 VDWAALS = 231250.2123 EELEC = -2882125.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 86210.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644324.6734 EKtot = 488330.7647 EPtot = -2132655.4381 BOND = 20472.7999 ANGLE = 54237.4658 DIHED = 76267.6767 1-4 NB = 25275.0127 1-4 EEL = 341328.9395 VDWAALS = 230034.1875 EELEC = -2880271.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 86211.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644329.0999 EKtot = 487962.1288 EPtot = -2132291.2286 BOND = 20347.5534 ANGLE = 54313.0082 DIHED = 76279.7228 1-4 NB = 25258.3094 1-4 EEL = 341470.0976 VDWAALS = 230509.4124 EELEC = -2880469.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 86212.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644321.3363 EKtot = 488114.7597 EPtot = -2132436.0960 BOND = 20591.9439 ANGLE = 54338.9517 DIHED = 76241.6123 1-4 NB = 25234.2320 1-4 EEL = 341243.0499 VDWAALS = 230061.0698 EELEC = -2880146.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 86213.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644323.7405 EKtot = 487886.3664 EPtot = -2132210.1070 BOND = 20699.1706 ANGLE = 54221.9382 DIHED = 76311.5064 1-4 NB = 25274.9518 1-4 EEL = 341517.0926 VDWAALS = 230381.2495 EELEC = -2880616.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 86214.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644321.7074 EKtot = 487997.5342 EPtot = -2132319.2416 BOND = 20527.4618 ANGLE = 54488.3888 DIHED = 76185.5502 1-4 NB = 25198.6957 1-4 EEL = 341312.8891 VDWAALS = 231402.7028 EELEC = -2881434.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 86215.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644314.8381 EKtot = 487322.8483 EPtot = -2131637.6864 BOND = 20638.3112 ANGLE = 54704.6937 DIHED = 76129.6872 1-4 NB = 25282.8808 1-4 EEL = 341318.7661 VDWAALS = 232009.7904 EELEC = -2881721.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 86216.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644319.7445 EKtot = 488122.3040 EPtot = -2132442.0485 BOND = 20541.5908 ANGLE = 54350.7285 DIHED = 76262.8463 1-4 NB = 25275.9437 1-4 EEL = 341166.0849 VDWAALS = 229901.1695 EELEC = -2879940.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 86217.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644326.1451 EKtot = 487796.6059 EPtot = -2132122.7510 BOND = 20361.5140 ANGLE = 54633.0635 DIHED = 76055.2486 1-4 NB = 25296.6297 1-4 EEL = 341429.4946 VDWAALS = 231112.6555 EELEC = -2881011.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 86218.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644324.2654 EKtot = 487619.6483 EPtot = -2131943.9136 BOND = 20578.9792 ANGLE = 54383.1783 DIHED = 76169.6531 1-4 NB = 25362.0345 1-4 EEL = 341286.4635 VDWAALS = 231119.1030 EELEC = -2880843.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 86219.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644323.3630 EKtot = 487683.8796 EPtot = -2132007.2426 BOND = 20745.4093 ANGLE = 54577.9070 DIHED = 76166.3162 1-4 NB = 25282.0089 1-4 EEL = 341272.8953 VDWAALS = 231159.4166 EELEC = -2881211.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 86220.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644327.9962 EKtot = 487563.1103 EPtot = -2131891.1065 BOND = 20411.3030 ANGLE = 54383.6181 DIHED = 76350.3000 1-4 NB = 25330.0715 1-4 EEL = 341224.9642 VDWAALS = 229895.0950 EELEC = -2879486.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 86221.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644328.3541 EKtot = 488409.6974 EPtot = -2132738.0514 BOND = 20574.5943 ANGLE = 54335.2428 DIHED = 76292.3699 1-4 NB = 25240.9248 1-4 EEL = 341215.7543 VDWAALS = 231100.5269 EELEC = -2881497.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 86222.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644328.7206 EKtot = 488337.2730 EPtot = -2132665.9936 BOND = 20453.7242 ANGLE = 54517.4925 DIHED = 76122.7331 1-4 NB = 25104.4331 1-4 EEL = 341242.7362 VDWAALS = 232474.9626 EELEC = -2882582.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 86223.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644323.8921 EKtot = 488070.4630 EPtot = -2132394.3550 BOND = 20471.7948 ANGLE = 54456.9022 DIHED = 76171.6897 1-4 NB = 25281.7187 1-4 EEL = 341494.3669 VDWAALS = 231039.2851 EELEC = -2881310.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 86224.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644321.8222 EKtot = 488023.8208 EPtot = -2132345.6430 BOND = 20742.1962 ANGLE = 54316.3516 DIHED = 76184.0550 1-4 NB = 25191.1784 1-4 EEL = 341159.3345 VDWAALS = 231128.1346 EELEC = -2881066.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 86225.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644322.4998 EKtot = 488067.0816 EPtot = -2132389.5814 BOND = 20469.5741 ANGLE = 54290.6109 DIHED = 76297.0871 1-4 NB = 25212.1376 1-4 EEL = 341262.4216 VDWAALS = 230617.6296 EELEC = -2880539.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 86226.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644324.6917 EKtot = 488309.4150 EPtot = -2132634.1068 BOND = 20589.3167 ANGLE = 54572.8940 DIHED = 76240.9212 1-4 NB = 25059.2577 1-4 EEL = 340967.6085 VDWAALS = 231231.8674 EELEC = -2881295.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 86227.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644329.7055 EKtot = 488245.6323 EPtot = -2132575.3379 BOND = 20376.4398 ANGLE = 54502.2901 DIHED = 76183.9175 1-4 NB = 25335.9736 1-4 EEL = 341374.3858 VDWAALS = 231755.2146 EELEC = -2882103.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 86228.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644324.7932 EKtot = 487527.0852 EPtot = -2131851.8783 BOND = 20443.8728 ANGLE = 54749.7833 DIHED = 76197.5048 1-4 NB = 25222.6202 1-4 EEL = 341403.8927 VDWAALS = 229656.9689 EELEC = -2879526.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 86229.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644326.1992 EKtot = 487790.2087 EPtot = -2132116.4079 BOND = 20669.3885 ANGLE = 54285.1415 DIHED = 76254.0992 1-4 NB = 25257.1471 1-4 EEL = 341171.3124 VDWAALS = 229386.0069 EELEC = -2879139.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 86230.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644329.9179 EKtot = 487368.5871 EPtot = -2131698.5050 BOND = 20650.3415 ANGLE = 54423.9648 DIHED = 76248.5815 1-4 NB = 25238.9383 1-4 EEL = 341429.7474 VDWAALS = 231656.9783 EELEC = -2881347.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 86231.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644330.3225 EKtot = 488048.7858 EPtot = -2132379.1083 BOND = 20558.9608 ANGLE = 54323.6688 DIHED = 76262.1332 1-4 NB = 25231.3644 1-4 EEL = 341580.6830 VDWAALS = 230577.2106 EELEC = -2880913.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 86232.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644321.5191 EKtot = 487294.7152 EPtot = -2131616.2343 BOND = 20494.8159 ANGLE = 54546.5012 DIHED = 76225.2481 1-4 NB = 25319.3336 1-4 EEL = 341605.4359 VDWAALS = 230043.5088 EELEC = -2879851.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 86233.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644320.7494 EKtot = 487355.9875 EPtot = -2131676.7369 BOND = 20677.3174 ANGLE = 54489.2179 DIHED = 76128.3635 1-4 NB = 25187.6233 1-4 EEL = 341274.1129 VDWAALS = 229721.7746 EELEC = -2879155.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 86234.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644325.9423 EKtot = 487201.3898 EPtot = -2131527.3321 BOND = 20403.3267 ANGLE = 54500.9254 DIHED = 76238.1399 1-4 NB = 25205.1590 1-4 EEL = 341281.3137 VDWAALS = 229188.8908 EELEC = -2878345.0875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 86235.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644331.5975 EKtot = 488816.1414 EPtot = -2133147.7389 BOND = 20470.9053 ANGLE = 54094.3878 DIHED = 76427.5266 1-4 NB = 25223.3025 1-4 EEL = 341375.9511 VDWAALS = 230961.6949 EELEC = -2881701.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 86236.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644332.1001 EKtot = 488536.9056 EPtot = -2132869.0057 BOND = 20687.8706 ANGLE = 54180.8580 DIHED = 76300.5183 1-4 NB = 25294.5838 1-4 EEL = 341231.0474 VDWAALS = 231283.2857 EELEC = -2881847.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 86237.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644330.6287 EKtot = 488454.1372 EPtot = -2132784.7659 BOND = 20705.6453 ANGLE = 54110.7945 DIHED = 76136.8851 1-4 NB = 25362.1033 1-4 EEL = 341537.8616 VDWAALS = 230406.5625 EELEC = -2881044.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 86238.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644324.8840 EKtot = 487476.4338 EPtot = -2131801.3178 BOND = 20393.8853 ANGLE = 54604.5259 DIHED = 76158.5034 1-4 NB = 25392.6032 1-4 EEL = 341314.9972 VDWAALS = 230368.5954 EELEC = -2880034.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 86239.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644325.8410 EKtot = 487756.4301 EPtot = -2132082.2711 BOND = 20414.1322 ANGLE = 54410.8021 DIHED = 76090.0321 1-4 NB = 25277.0384 1-4 EEL = 341208.5917 VDWAALS = 230354.4010 EELEC = -2879837.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 86240.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644324.8796 EKtot = 487390.2604 EPtot = -2131715.1400 BOND = 20669.7156 ANGLE = 54522.2745 DIHED = 76184.5336 1-4 NB = 25392.0006 1-4 EEL = 341302.5180 VDWAALS = 230465.3516 EELEC = -2880251.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 86241.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644321.7108 EKtot = 488547.6378 EPtot = -2132869.3486 BOND = 20565.9456 ANGLE = 54701.4877 DIHED = 76393.8107 1-4 NB = 25243.2146 1-4 EEL = 341188.5176 VDWAALS = 232241.9534 EELEC = -2883204.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 86242.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644321.1145 EKtot = 487896.2041 EPtot = -2132217.3186 BOND = 20560.0897 ANGLE = 54490.6233 DIHED = 76268.1271 1-4 NB = 25313.2588 1-4 EEL = 341205.6927 VDWAALS = 229295.1850 EELEC = -2879350.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 86243.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644330.1782 EKtot = 489034.8314 EPtot = -2133365.0096 BOND = 20530.8691 ANGLE = 54480.2870 DIHED = 76323.3905 1-4 NB = 25316.4044 1-4 EEL = 341450.4972 VDWAALS = 231122.9389 EELEC = -2882589.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 86244.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644324.5649 EKtot = 488207.3958 EPtot = -2132531.9608 BOND = 20586.8358 ANGLE = 54592.7179 DIHED = 76309.9897 1-4 NB = 25202.2455 1-4 EEL = 341194.7256 VDWAALS = 230514.2322 EELEC = -2880932.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 86245.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644328.8419 EKtot = 487737.5345 EPtot = -2132066.3764 BOND = 20414.9599 ANGLE = 54575.4103 DIHED = 76189.6617 1-4 NB = 25271.5684 1-4 EEL = 341340.0835 VDWAALS = 231109.5087 EELEC = -2880967.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 86246.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644329.2062 EKtot = 488793.4165 EPtot = -2133122.6228 BOND = 20465.3208 ANGLE = 54279.5200 DIHED = 76333.1564 1-4 NB = 25254.7683 1-4 EEL = 341133.7657 VDWAALS = 232643.3534 EELEC = -2883232.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 86247.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644328.9904 EKtot = 487862.8747 EPtot = -2132191.8652 BOND = 20420.8782 ANGLE = 54298.0014 DIHED = 76241.8494 1-4 NB = 25218.4414 1-4 EEL = 341205.2071 VDWAALS = 232538.9012 EELEC = -2882115.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 86248.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644324.9441 EKtot = 487814.5545 EPtot = -2132139.4986 BOND = 20405.8070 ANGLE = 54381.4856 DIHED = 76320.8175 1-4 NB = 25416.1169 1-4 EEL = 341262.3276 VDWAALS = 231597.2320 EELEC = -2881523.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 86249.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644322.0134 EKtot = 487571.1330 EPtot = -2131893.1464 BOND = 20622.8529 ANGLE = 54566.5041 DIHED = 76182.6235 1-4 NB = 25298.7507 1-4 EEL = 341421.5410 VDWAALS = 230981.5221 EELEC = -2880966.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 86250.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644325.7813 EKtot = 488410.1143 EPtot = -2132735.8956 BOND = 20437.5497 ANGLE = 54462.2575 DIHED = 76053.0007 1-4 NB = 25229.7156 1-4 EEL = 341540.1575 VDWAALS = 230857.3202 EELEC = -2881315.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 86251.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644324.7120 EKtot = 487539.8397 EPtot = -2131864.5517 BOND = 20406.8059 ANGLE = 54655.5855 DIHED = 76176.1645 1-4 NB = 25294.3858 1-4 EEL = 341372.3883 VDWAALS = 230254.5458 EELEC = -2880024.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 86252.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644319.1545 EKtot = 487389.8352 EPtot = -2131708.9898 BOND = 20415.8208 ANGLE = 54299.1096 DIHED = 76318.8287 1-4 NB = 25307.5659 1-4 EEL = 341241.4160 VDWAALS = 229891.3370 EELEC = -2879183.0677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 86253.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644325.5523 EKtot = 486738.5153 EPtot = -2131064.0677 BOND = 20523.0766 ANGLE = 54424.6134 DIHED = 76286.8244 1-4 NB = 25200.0208 1-4 EEL = 341295.3290 VDWAALS = 231484.7213 EELEC = -2880278.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 86254.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644320.4856 EKtot = 487007.1491 EPtot = -2131327.6347 BOND = 20349.7945 ANGLE = 54539.5795 DIHED = 76072.6260 1-4 NB = 25312.3297 1-4 EEL = 341338.4036 VDWAALS = 229799.2328 EELEC = -2878739.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 86255.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644326.3118 EKtot = 487874.3777 EPtot = -2132200.6896 BOND = 20605.7415 ANGLE = 54384.4026 DIHED = 76169.0505 1-4 NB = 25217.4357 1-4 EEL = 341071.6042 VDWAALS = 231781.8804 EELEC = -2881430.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 86256.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644321.5681 EKtot = 487482.0707 EPtot = -2131803.6388 BOND = 20467.6395 ANGLE = 54533.0217 DIHED = 76173.1875 1-4 NB = 25252.5236 1-4 EEL = 341143.7614 VDWAALS = 230419.8719 EELEC = -2879793.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 86257.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644329.7053 EKtot = 488159.6244 EPtot = -2132489.3296 BOND = 20532.2637 ANGLE = 54209.9073 DIHED = 76132.5805 1-4 NB = 25176.9741 1-4 EEL = 341472.0259 VDWAALS = 231970.8996 EELEC = -2881983.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 86258.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644327.5722 EKtot = 488547.6596 EPtot = -2132875.2318 BOND = 20481.8098 ANGLE = 54025.5163 DIHED = 76225.2649 1-4 NB = 25128.6978 1-4 EEL = 341224.9736 VDWAALS = 230375.9122 EELEC = -2880337.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 86259.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644323.8907 EKtot = 487430.7740 EPtot = -2131754.6647 BOND = 20676.7870 ANGLE = 54149.2286 DIHED = 76070.0210 1-4 NB = 25289.3238 1-4 EEL = 341407.7837 VDWAALS = 229781.6756 EELEC = -2879129.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 86260.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644321.7560 EKtot = 487761.2675 EPtot = -2132083.0235 BOND = 20457.9809 ANGLE = 54175.6635 DIHED = 76158.8434 1-4 NB = 25252.9925 1-4 EEL = 341415.7001 VDWAALS = 230246.4576 EELEC = -2879790.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 86261.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644321.8066 EKtot = 488135.1080 EPtot = -2132456.9146 BOND = 20537.6479 ANGLE = 54394.8487 DIHED = 76201.0286 1-4 NB = 25290.0239 1-4 EEL = 341379.3672 VDWAALS = 231934.2691 EELEC = -2882194.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 86262.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644322.2784 EKtot = 487571.2979 EPtot = -2131893.5763 BOND = 20606.9122 ANGLE = 54292.2301 DIHED = 76123.7819 1-4 NB = 25248.3441 1-4 EEL = 341324.7247 VDWAALS = 232117.8439 EELEC = -2881607.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 86263.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644323.7392 EKtot = 487202.6102 EPtot = -2131526.3493 BOND = 20445.9521 ANGLE = 54390.5922 DIHED = 76163.3344 1-4 NB = 25339.2875 1-4 EEL = 341494.7303 VDWAALS = 230535.1081 EELEC = -2879895.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 86264.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644323.0070 EKtot = 487712.1167 EPtot = -2132035.1237 BOND = 20636.5386 ANGLE = 54005.2218 DIHED = 76154.7562 1-4 NB = 25272.2977 1-4 EEL = 341347.5870 VDWAALS = 231232.7834 EELEC = -2880684.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 86265.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644321.1725 EKtot = 487483.2607 EPtot = -2131804.4331 BOND = 20362.0818 ANGLE = 54065.2044 DIHED = 76099.6308 1-4 NB = 25220.1138 1-4 EEL = 341247.7555 VDWAALS = 230945.4760 EELEC = -2879744.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 86266.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644320.4087 EKtot = 487790.4207 EPtot = -2132110.8294 BOND = 20406.8857 ANGLE = 54312.0698 DIHED = 76150.0439 1-4 NB = 25302.0194 1-4 EEL = 341644.0421 VDWAALS = 230929.2788 EELEC = -2880855.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 86267.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644323.9509 EKtot = 488024.0420 EPtot = -2132347.9930 BOND = 20483.2952 ANGLE = 54204.0087 DIHED = 76377.8885 1-4 NB = 25245.4092 1-4 EEL = 341130.7083 VDWAALS = 231314.1959 EELEC = -2881103.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 86268.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644323.2723 EKtot = 488585.0982 EPtot = -2132908.3704 BOND = 20338.0805 ANGLE = 54208.0645 DIHED = 76350.8792 1-4 NB = 25277.9913 1-4 EEL = 341434.7349 VDWAALS = 230764.6401 EELEC = -2881282.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 86269.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644323.9653 EKtot = 488016.8047 EPtot = -2132340.7700 BOND = 20551.7253 ANGLE = 54140.5480 DIHED = 76217.0810 1-4 NB = 25300.9016 1-4 EEL = 341333.9607 VDWAALS = 230212.4397 EELEC = -2880097.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 86270.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644324.3862 EKtot = 487077.8167 EPtot = -2131402.2030 BOND = 20396.8449 ANGLE = 54243.5456 DIHED = 76193.4766 1-4 NB = 25340.2725 1-4 EEL = 341673.5429 VDWAALS = 231896.9056 EELEC = -2881146.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 86271.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644318.4537 EKtot = 487734.0953 EPtot = -2132052.5490 BOND = 20507.9550 ANGLE = 54445.0515 DIHED = 76165.3436 1-4 NB = 25186.0912 1-4 EEL = 341408.9538 VDWAALS = 231021.0513 EELEC = -2880786.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 86272.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644322.1777 EKtot = 487880.4020 EPtot = -2132202.5797 BOND = 20487.4075 ANGLE = 54685.1486 DIHED = 76214.3008 1-4 NB = 25248.1202 1-4 EEL = 341341.7114 VDWAALS = 230023.6974 EELEC = -2880202.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 86273.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644323.9789 EKtot = 488257.0885 EPtot = -2132581.0674 BOND = 20427.1385 ANGLE = 54366.7928 DIHED = 76303.1284 1-4 NB = 25220.1790 1-4 EEL = 341397.0130 VDWAALS = 231314.2507 EELEC = -2881609.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 86274.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644321.9410 EKtot = 488211.1229 EPtot = -2132533.0639 BOND = 20566.7021 ANGLE = 54076.9168 DIHED = 76158.7326 1-4 NB = 25284.6716 1-4 EEL = 341647.5522 VDWAALS = 229481.1481 EELEC = -2879748.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 86275.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644320.0165 EKtot = 487625.2656 EPtot = -2131945.2821 BOND = 20496.4503 ANGLE = 54504.0273 DIHED = 76079.8712 1-4 NB = 25345.5074 1-4 EEL = 341345.0288 VDWAALS = 230785.5263 EELEC = -2880501.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 86276.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644324.9211 EKtot = 488062.4293 EPtot = -2132387.3504 BOND = 20399.7984 ANGLE = 54354.4971 DIHED = 76134.0538 1-4 NB = 25259.9114 1-4 EEL = 341201.5617 VDWAALS = 230944.8662 EELEC = -2880682.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 86277.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644322.5617 EKtot = 487960.0327 EPtot = -2132282.5944 BOND = 20641.5075 ANGLE = 54025.7469 DIHED = 76209.5214 1-4 NB = 25367.5147 1-4 EEL = 341142.0894 VDWAALS = 230318.6471 EELEC = -2879987.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 86278.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644319.3637 EKtot = 487497.8666 EPtot = -2131817.2303 BOND = 20466.9436 ANGLE = 54334.3775 DIHED = 76122.1082 1-4 NB = 25281.9562 1-4 EEL = 341269.4356 VDWAALS = 229934.3032 EELEC = -2879226.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 86279.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644318.4389 EKtot = 487546.6439 EPtot = -2131865.0829 BOND = 20454.8012 ANGLE = 54178.7577 DIHED = 75940.6422 1-4 NB = 25389.8600 1-4 EEL = 341498.5180 VDWAALS = 231862.3341 EELEC = -2881189.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 86280.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644325.0274 EKtot = 488278.8477 EPtot = -2132603.8751 BOND = 20481.7167 ANGLE = 54614.3025 DIHED = 76083.9385 1-4 NB = 25182.0948 1-4 EEL = 341133.5902 VDWAALS = 229669.1084 EELEC = -2879768.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 86281.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644320.4231 EKtot = 487896.6873 EPtot = -2132217.1103 BOND = 20642.7949 ANGLE = 54211.5735 DIHED = 75916.5419 1-4 NB = 25158.9058 1-4 EEL = 341308.4313 VDWAALS = 231273.8769 EELEC = -2880729.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 86282.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644323.8239 EKtot = 487511.3747 EPtot = -2131835.1986 BOND = 20429.2275 ANGLE = 54316.1890 DIHED = 76071.0270 1-4 NB = 25294.1597 1-4 EEL = 341278.4546 VDWAALS = 230664.9886 EELEC = -2879889.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 86283.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644326.5527 EKtot = 488147.6599 EPtot = -2132474.2126 BOND = 20393.4568 ANGLE = 54294.0516 DIHED = 76133.3754 1-4 NB = 25292.2235 1-4 EEL = 341334.5064 VDWAALS = 231254.7257 EELEC = -2881176.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 86284.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644327.2550 EKtot = 488006.9799 EPtot = -2132334.2349 BOND = 20579.0710 ANGLE = 54434.2387 DIHED = 76198.0505 1-4 NB = 25035.1760 1-4 EEL = 340992.1425 VDWAALS = 230034.1517 EELEC = -2879607.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 86285.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644326.6920 EKtot = 487589.2897 EPtot = -2131915.9817 BOND = 20282.4831 ANGLE = 54352.7135 DIHED = 76210.5889 1-4 NB = 25246.1583 1-4 EEL = 341642.7372 VDWAALS = 231148.5342 EELEC = -2880799.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 86286.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644321.9440 EKtot = 487765.3688 EPtot = -2132087.3128 BOND = 20512.0878 ANGLE = 54285.5876 DIHED = 76115.9197 1-4 NB = 25293.1735 1-4 EEL = 341414.9773 VDWAALS = 230172.4309 EELEC = -2879881.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 86287.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644317.9630 EKtot = 487408.7042 EPtot = -2131726.6672 BOND = 20701.3811 ANGLE = 54349.6019 DIHED = 76284.1234 1-4 NB = 25112.2366 1-4 EEL = 341172.0109 VDWAALS = 230625.9419 EELEC = -2879971.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 86288.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644320.5197 EKtot = 487981.3501 EPtot = -2132301.8698 BOND = 20733.1078 ANGLE = 54154.1385 DIHED = 76302.8055 1-4 NB = 25202.5135 1-4 EEL = 341412.7998 VDWAALS = 229608.4671 EELEC = -2879715.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 86289.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644320.8525 EKtot = 488216.3061 EPtot = -2132537.1587 BOND = 20516.1135 ANGLE = 53969.3684 DIHED = 76233.6979 1-4 NB = 25258.0608 1-4 EEL = 341152.6508 VDWAALS = 231119.8860 EELEC = -2880786.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 86290.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644324.2503 EKtot = 488350.9394 EPtot = -2132675.1898 BOND = 20607.6415 ANGLE = 54088.3754 DIHED = 76238.3253 1-4 NB = 25324.9813 1-4 EEL = 341165.2259 VDWAALS = 230770.2152 EELEC = -2880869.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 86291.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644326.2671 EKtot = 487815.5570 EPtot = -2132141.8241 BOND = 20438.1864 ANGLE = 54133.1412 DIHED = 76343.5444 1-4 NB = 25189.6081 1-4 EEL = 341123.8841 VDWAALS = 231379.4848 EELEC = -2880749.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 86292.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644323.1167 EKtot = 487923.5231 EPtot = -2132246.6398 BOND = 20491.1996 ANGLE = 54317.1642 DIHED = 76203.8431 1-4 NB = 25175.4309 1-4 EEL = 340960.3944 VDWAALS = 230742.2142 EELEC = -2880136.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 86293.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644323.0914 EKtot = 488234.5084 EPtot = -2132557.5997 BOND = 20450.7414 ANGLE = 54461.6700 DIHED = 76116.7200 1-4 NB = 25099.2660 1-4 EEL = 341165.3239 VDWAALS = 231531.9542 EELEC = -2881383.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 86294.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644325.3290 EKtot = 487714.8879 EPtot = -2132040.2169 BOND = 20573.0916 ANGLE = 53915.9055 DIHED = 76187.0781 1-4 NB = 25131.9464 1-4 EEL = 341215.2490 VDWAALS = 229288.8660 EELEC = -2878352.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 86295.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644323.6373 EKtot = 489025.4796 EPtot = -2133349.1169 BOND = 20217.5129 ANGLE = 54186.5595 DIHED = 76294.6503 1-4 NB = 25313.2485 1-4 EEL = 341519.0035 VDWAALS = 230078.0279 EELEC = -2880958.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 86296.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644317.3942 EKtot = 487385.2253 EPtot = -2131702.6196 BOND = 20447.3524 ANGLE = 54449.9868 DIHED = 76403.5019 1-4 NB = 25298.5577 1-4 EEL = 341296.2543 VDWAALS = 231008.4943 EELEC = -2880606.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 86297.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644314.7936 EKtot = 487418.9587 EPtot = -2131733.7523 BOND = 20346.3540 ANGLE = 54310.5966 DIHED = 76232.6976 1-4 NB = 25354.6044 1-4 EEL = 341648.8327 VDWAALS = 230944.5398 EELEC = -2880571.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 86298.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644321.3546 EKtot = 487898.4620 EPtot = -2132219.8166 BOND = 20283.9820 ANGLE = 54540.9920 DIHED = 76240.3910 1-4 NB = 25274.1688 1-4 EEL = 341532.8914 VDWAALS = 230058.1162 EELEC = -2880150.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 86299.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644322.5375 EKtot = 488058.4791 EPtot = -2132381.0166 BOND = 20463.0619 ANGLE = 54264.3439 DIHED = 76227.1096 1-4 NB = 25247.7564 1-4 EEL = 341564.5971 VDWAALS = 230510.5919 EELEC = -2880658.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 86300.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644317.3680 EKtot = 487182.7112 EPtot = -2131500.0792 BOND = 20438.2140 ANGLE = 54509.8390 DIHED = 76368.6186 1-4 NB = 25161.0457 1-4 EEL = 341252.6097 VDWAALS = 229879.0372 EELEC = -2879109.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 86301.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644318.7022 EKtot = 487623.0984 EPtot = -2131941.8006 BOND = 20390.4563 ANGLE = 54080.8662 DIHED = 76233.5708 1-4 NB = 25305.6906 1-4 EEL = 341307.0661 VDWAALS = 230479.6464 EELEC = -2879739.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 86302.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644320.6799 EKtot = 487633.3681 EPtot = -2131954.0480 BOND = 20497.1242 ANGLE = 54000.0020 DIHED = 76314.4945 1-4 NB = 25244.7173 1-4 EEL = 341577.4977 VDWAALS = 230552.4099 EELEC = -2880140.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 86303.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644325.1996 EKtot = 488351.8165 EPtot = -2132677.0161 BOND = 20400.1581 ANGLE = 53891.7868 DIHED = 76370.4165 1-4 NB = 25346.5660 1-4 EEL = 341430.9066 VDWAALS = 231149.8651 EELEC = -2881266.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 86304.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644322.1124 EKtot = 487968.9567 EPtot = -2132291.0691 BOND = 20441.4101 ANGLE = 54232.0734 DIHED = 76126.5293 1-4 NB = 25221.8925 1-4 EEL = 341284.5891 VDWAALS = 228795.2204 EELEC = -2878392.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 86305.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644323.8595 EKtot = 487196.9269 EPtot = -2131520.7863 BOND = 20475.2713 ANGLE = 53975.2050 DIHED = 76212.0225 1-4 NB = 25249.7031 1-4 EEL = 341301.0962 VDWAALS = 230843.7499 EELEC = -2879577.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 86306.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644325.0550 EKtot = 488411.9429 EPtot = -2132736.9980 BOND = 20320.9520 ANGLE = 54144.3339 DIHED = 76246.8381 1-4 NB = 25347.8556 1-4 EEL = 341608.1645 VDWAALS = 231711.0848 EELEC = -2882116.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 86307.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644324.0778 EKtot = 488109.2142 EPtot = -2132433.2920 BOND = 20588.4975 ANGLE = 54326.8378 DIHED = 76178.8615 1-4 NB = 25202.7304 1-4 EEL = 341279.3113 VDWAALS = 231491.6608 EELEC = -2881501.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 86308.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644317.4892 EKtot = 487201.2350 EPtot = -2131518.7242 BOND = 20476.5497 ANGLE = 54325.2399 DIHED = 76166.9913 1-4 NB = 25256.0300 1-4 EEL = 341265.4954 VDWAALS = 230814.0115 EELEC = -2879823.0420 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) = 86309.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644321.7453 EKtot = 487635.6159 EPtot = -2131957.3612 BOND = 20419.6242 ANGLE = 54239.2906 DIHED = 76266.9212 1-4 NB = 25339.5829 1-4 EEL = 341420.3362 VDWAALS = 229981.0597 EELEC = -2879624.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 86310.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644324.3885 EKtot = 487709.5175 EPtot = -2132033.9060 BOND = 20368.9057 ANGLE = 54473.8564 DIHED = 76224.2479 1-4 NB = 25259.8879 1-4 EEL = 341355.8255 VDWAALS = 228405.7295 EELEC = -2878122.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 86311.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644319.9467 EKtot = 487509.9880 EPtot = -2131829.9347 BOND = 20762.2750 ANGLE = 54245.4284 DIHED = 76185.3505 1-4 NB = 25069.5533 1-4 EEL = 340941.5528 VDWAALS = 230770.2215 EELEC = -2879804.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 86312.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644325.9066 EKtot = 487595.6109 EPtot = -2131921.5175 BOND = 20441.4843 ANGLE = 54221.0550 DIHED = 76155.1559 1-4 NB = 25182.3560 1-4 EEL = 341263.5554 VDWAALS = 231680.2080 EELEC = -2880865.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 86313.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644326.0312 EKtot = 488418.1504 EPtot = -2132744.1816 BOND = 20589.0695 ANGLE = 53953.4069 DIHED = 76300.3224 1-4 NB = 25253.4991 1-4 EEL = 341099.6640 VDWAALS = 229540.0303 EELEC = -2879480.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 86314.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644323.2216 EKtot = 486900.6436 EPtot = -2131223.8652 BOND = 20423.6763 ANGLE = 54178.3694 DIHED = 76229.5834 1-4 NB = 25254.0412 1-4 EEL = 341310.8266 VDWAALS = 230724.3395 EELEC = -2879344.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 86315.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644320.4911 EKtot = 488047.2133 EPtot = -2132367.7044 BOND = 20436.4420 ANGLE = 54192.8193 DIHED = 76287.0159 1-4 NB = 25135.2369 1-4 EEL = 340900.2927 VDWAALS = 231684.4889 EELEC = -2881004.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 86316.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644319.6490 EKtot = 488153.5831 EPtot = -2132473.2320 BOND = 20568.8254 ANGLE = 54008.0369 DIHED = 76197.6734 1-4 NB = 25147.0006 1-4 EEL = 341168.3743 VDWAALS = 230278.4941 EELEC = -2879841.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 86317.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644321.4597 EKtot = 488163.4139 EPtot = -2132484.8735 BOND = 20401.2208 ANGLE = 53981.0896 DIHED = 76145.4376 1-4 NB = 25370.6945 1-4 EEL = 341440.9394 VDWAALS = 229781.2637 EELEC = -2879605.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 86318.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644319.9292 EKtot = 488009.4289 EPtot = -2132329.3581 BOND = 20612.8715 ANGLE = 54061.2098 DIHED = 76123.1562 1-4 NB = 25276.7848 1-4 EEL = 341242.9274 VDWAALS = 230356.4715 EELEC = -2880002.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 86319.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644327.2196 EKtot = 488517.2484 EPtot = -2132844.4680 BOND = 20546.6118 ANGLE = 53872.9993 DIHED = 76033.6348 1-4 NB = 25253.0635 1-4 EEL = 341345.6651 VDWAALS = 230188.3067 EELEC = -2880084.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 86320.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644324.7592 EKtot = 488318.1091 EPtot = -2132642.8683 BOND = 20479.8031 ANGLE = 54252.9632 DIHED = 76229.8656 1-4 NB = 25284.8861 1-4 EEL = 341401.8715 VDWAALS = 231995.9804 EELEC = -2882288.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 86321.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644326.1099 EKtot = 488120.0849 EPtot = -2132446.1947 BOND = 20280.6344 ANGLE = 54118.8611 DIHED = 76212.7306 1-4 NB = 25310.5519 1-4 EEL = 341464.9410 VDWAALS = 230152.4462 EELEC = -2879986.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 86322.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644322.5400 EKtot = 487556.1971 EPtot = -2131878.7371 BOND = 20438.8060 ANGLE = 54530.8440 DIHED = 76221.4617 1-4 NB = 25222.2964 1-4 EEL = 341401.7386 VDWAALS = 230991.2648 EELEC = -2880685.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 86323.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644318.9490 EKtot = 488138.8790 EPtot = -2132457.8280 BOND = 20562.7895 ANGLE = 54214.6264 DIHED = 76317.4023 1-4 NB = 25338.9184 1-4 EEL = 341448.9809 VDWAALS = 231247.3013 EELEC = -2881587.8468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 86324.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644326.4846 EKtot = 488633.1912 EPtot = -2132959.6758 BOND = 20364.2859 ANGLE = 53990.8476 DIHED = 76137.2264 1-4 NB = 25275.3214 1-4 EEL = 341337.3905 VDWAALS = 231465.1688 EELEC = -2881529.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 86325.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644321.6038 EKtot = 487481.2338 EPtot = -2131802.8376 BOND = 20580.9495 ANGLE = 54662.7849 DIHED = 76173.0679 1-4 NB = 25130.5384 1-4 EEL = 341111.1367 VDWAALS = 231436.5740 EELEC = -2880897.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 86326.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644318.7423 EKtot = 486980.4230 EPtot = -2131299.1653 BOND = 20696.3551 ANGLE = 54619.8922 DIHED = 76429.7562 1-4 NB = 25253.1624 1-4 EEL = 340949.9081 VDWAALS = 230328.9092 EELEC = -2879577.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 86327.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644322.6887 EKtot = 487575.4400 EPtot = -2131898.1287 BOND = 20361.6658 ANGLE = 54654.8317 DIHED = 76165.9059 1-4 NB = 25246.6593 1-4 EEL = 341327.5496 VDWAALS = 230603.7632 EELEC = -2880258.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 86328.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644323.9969 EKtot = 488262.9087 EPtot = -2132586.9056 BOND = 20356.5835 ANGLE = 54380.1455 DIHED = 76188.9537 1-4 NB = 25309.3005 1-4 EEL = 341624.7261 VDWAALS = 229201.8510 EELEC = -2879648.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 86329.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644321.8467 EKtot = 487012.3943 EPtot = -2131334.2410 BOND = 20584.7737 ANGLE = 54604.5506 DIHED = 76271.0182 1-4 NB = 25153.2033 1-4 EEL = 340988.6751 VDWAALS = 230619.0738 EELEC = -2879555.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 86330.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644316.8761 EKtot = 488644.3929 EPtot = -2132961.2690 BOND = 20298.5462 ANGLE = 54680.5759 DIHED = 76158.2835 1-4 NB = 25289.8441 1-4 EEL = 341345.9772 VDWAALS = 231229.3905 EELEC = -2881963.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 86331.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644319.7217 EKtot = 487408.5137 EPtot = -2131728.2354 BOND = 20660.0523 ANGLE = 54249.1432 DIHED = 76154.5755 1-4 NB = 25187.1033 1-4 EEL = 341288.9073 VDWAALS = 229935.2241 EELEC = -2879203.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 86332.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644324.6067 EKtot = 487745.9213 EPtot = -2132070.5280 BOND = 20185.1452 ANGLE = 54563.8724 DIHED = 76231.1370 1-4 NB = 25168.5953 1-4 EEL = 341171.8055 VDWAALS = 230639.4735 EELEC = -2880030.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 86333.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644325.3281 EKtot = 487899.5519 EPtot = -2132224.8801 BOND = 20284.5111 ANGLE = 54307.1342 DIHED = 76176.5101 1-4 NB = 25407.2742 1-4 EEL = 341578.2172 VDWAALS = 230805.4698 EELEC = -2880783.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 86334.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644323.2344 EKtot = 488059.1419 EPtot = -2132382.3764 BOND = 20428.5637 ANGLE = 54204.7081 DIHED = 76186.8492 1-4 NB = 25136.6761 1-4 EEL = 341265.0186 VDWAALS = 230293.4555 EELEC = -2879897.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 86335.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644321.2926 EKtot = 487363.1140 EPtot = -2131684.4066 BOND = 20607.5759 ANGLE = 54430.8216 DIHED = 76203.9739 1-4 NB = 25051.0239 1-4 EEL = 341022.0574 VDWAALS = 230464.3492 EELEC = -2879464.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 86336.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644319.2509 EKtot = 487670.2252 EPtot = -2131989.4761 BOND = 20433.9951 ANGLE = 54151.5420 DIHED = 76218.8308 1-4 NB = 25350.9849 1-4 EEL = 341086.5546 VDWAALS = 230125.9637 EELEC = -2879357.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 86337.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644310.4757 EKtot = 487483.4792 EPtot = -2131793.9548 BOND = 20593.3641 ANGLE = 54462.4165 DIHED = 76155.7936 1-4 NB = 25305.5011 1-4 EEL = 341334.2418 VDWAALS = 231720.6465 EELEC = -2881365.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 86338.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644319.7251 EKtot = 488227.1788 EPtot = -2132546.9039 BOND = 20339.4581 ANGLE = 54305.6729 DIHED = 76059.0905 1-4 NB = 25221.6707 1-4 EEL = 341248.1542 VDWAALS = 230967.0318 EELEC = -2880687.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 86339.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644319.2666 EKtot = 488224.6004 EPtot = -2132543.8670 BOND = 20414.4227 ANGLE = 54605.4011 DIHED = 76200.3259 1-4 NB = 25232.0602 1-4 EEL = 341179.1334 VDWAALS = 230148.2318 EELEC = -2880323.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 86340.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644322.6455 EKtot = 488253.3761 EPtot = -2132576.0216 BOND = 20323.9604 ANGLE = 54564.6341 DIHED = 76167.3424 1-4 NB = 25347.4495 1-4 EEL = 341133.0643 VDWAALS = 230336.5642 EELEC = -2880449.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 86341.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644317.7941 EKtot = 488081.8284 EPtot = -2132399.6226 BOND = 20746.8327 ANGLE = 54297.6187 DIHED = 76207.0225 1-4 NB = 25152.5611 1-4 EEL = 341032.6344 VDWAALS = 230529.6336 EELEC = -2880365.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 86342.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644318.5890 EKtot = 487280.8549 EPtot = -2131599.4440 BOND = 20738.0673 ANGLE = 54473.1266 DIHED = 76136.7159 1-4 NB = 25263.5394 1-4 EEL = 341134.4219 VDWAALS = 230578.9306 EELEC = -2879924.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 86343.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644323.7054 EKtot = 487796.4670 EPtot = -2132120.1724 BOND = 20676.2533 ANGLE = 54209.7454 DIHED = 76309.9341 1-4 NB = 25224.2401 1-4 EEL = 341009.1437 VDWAALS = 231366.1805 EELEC = -2880915.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 86344.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644318.9158 EKtot = 487922.2067 EPtot = -2132241.1225 BOND = 20382.5863 ANGLE = 54718.8636 DIHED = 76347.3878 1-4 NB = 25283.1449 1-4 EEL = 341150.1151 VDWAALS = 231777.4007 EELEC = -2881900.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 86345.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644318.3087 EKtot = 487775.0415 EPtot = -2132093.3503 BOND = 20471.8635 ANGLE = 54356.9206 DIHED = 76228.3101 1-4 NB = 25314.7424 1-4 EEL = 341051.0347 VDWAALS = 231383.8115 EELEC = -2880900.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 86346.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644325.2174 EKtot = 486862.7284 EPtot = -2131187.9458 BOND = 20245.2273 ANGLE = 54491.1914 DIHED = 76137.5024 1-4 NB = 25407.1358 1-4 EEL = 341169.9854 VDWAALS = 230248.7264 EELEC = -2878887.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 86347.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644319.4071 EKtot = 487665.9826 EPtot = -2131985.3897 BOND = 20304.8423 ANGLE = 54692.9483 DIHED = 76306.6368 1-4 NB = 25246.9905 1-4 EEL = 341016.4250 VDWAALS = 231124.1916 EELEC = -2880677.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 86348.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644321.2665 EKtot = 488009.2346 EPtot = -2132330.5011 BOND = 20435.3602 ANGLE = 54136.5728 DIHED = 76321.2495 1-4 NB = 25330.1340 1-4 EEL = 341287.2514 VDWAALS = 230678.6528 EELEC = -2880519.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 86349.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644321.3970 EKtot = 488497.8702 EPtot = -2132819.2672 BOND = 20373.6183 ANGLE = 54496.5680 DIHED = 76125.3332 1-4 NB = 25125.6779 1-4 EEL = 340708.1198 VDWAALS = 231264.8180 EELEC = -2880913.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 86350.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644316.7888 EKtot = 487443.4767 EPtot = -2131760.2655 BOND = 20654.9588 ANGLE = 53982.0023 DIHED = 76367.2695 1-4 NB = 25172.7197 1-4 EEL = 340959.4182 VDWAALS = 230784.6887 EELEC = -2879681.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 86351.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644323.0578 EKtot = 488021.8160 EPtot = -2132344.8737 BOND = 20418.6767 ANGLE = 54085.6795 DIHED = 76237.1325 1-4 NB = 25307.3968 1-4 EEL = 341164.8149 VDWAALS = 232012.3273 EELEC = -2881570.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 86352.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644314.4380 EKtot = 487387.9343 EPtot = -2131702.3724 BOND = 20432.0190 ANGLE = 54478.1314 DIHED = 76242.1398 1-4 NB = 25263.8415 1-4 EEL = 341232.8549 VDWAALS = 231000.3271 EELEC = -2880351.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 86353.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644315.6278 EKtot = 487446.9101 EPtot = -2131762.5379 BOND = 20554.9815 ANGLE = 54195.3231 DIHED = 76308.2147 1-4 NB = 25209.0236 1-4 EEL = 340860.0956 VDWAALS = 229405.4607 EELEC = -2878295.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 86354.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644322.4792 EKtot = 488060.7729 EPtot = -2132383.2522 BOND = 20356.7876 ANGLE = 54166.8610 DIHED = 76261.1750 1-4 NB = 25286.9536 1-4 EEL = 341219.1745 VDWAALS = 231804.5323 EELEC = -2881478.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 86355.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644325.3565 EKtot = 488119.8094 EPtot = -2132445.1659 BOND = 20534.2179 ANGLE = 54172.3520 DIHED = 76232.8567 1-4 NB = 25231.7382 1-4 EEL = 341149.1969 VDWAALS = 229834.9542 EELEC = -2879600.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 86356.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644322.1496 EKtot = 487465.2851 EPtot = -2131787.4347 BOND = 20441.6234 ANGLE = 54577.1109 DIHED = 76206.0963 1-4 NB = 25297.0444 1-4 EEL = 341090.8902 VDWAALS = 230211.4420 EELEC = -2879611.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 86357.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644331.8000 EKtot = 488663.5392 EPtot = -2132995.3392 BOND = 20397.2934 ANGLE = 54252.5151 DIHED = 76323.8558 1-4 NB = 25199.5211 1-4 EEL = 341353.8392 VDWAALS = 230450.1133 EELEC = -2880972.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 86358.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644324.9072 EKtot = 487729.8629 EPtot = -2132054.7701 BOND = 20580.0009 ANGLE = 54061.1133 DIHED = 76333.3222 1-4 NB = 25284.2356 1-4 EEL = 341059.4855 VDWAALS = 231298.7564 EELEC = -2880671.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 86359.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644319.1011 EKtot = 487094.4856 EPtot = -2131413.5867 BOND = 20509.6823 ANGLE = 54436.6511 DIHED = 76064.5153 1-4 NB = 25137.7669 1-4 EEL = 340893.5463 VDWAALS = 232134.3249 EELEC = -2880590.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 86360.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644322.5627 EKtot = 488401.9287 EPtot = -2132724.4915 BOND = 20399.1450 ANGLE = 54599.9448 DIHED = 76217.1775 1-4 NB = 25196.1361 1-4 EEL = 340911.3039 VDWAALS = 229301.1187 EELEC = -2879349.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 86361.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644320.4641 EKtot = 488141.2206 EPtot = -2132461.6847 BOND = 20410.5982 ANGLE = 54310.9541 DIHED = 76254.7623 1-4 NB = 25229.7133 1-4 EEL = 341264.5709 VDWAALS = 230797.1693 EELEC = -2880729.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 86362.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644322.1915 EKtot = 487878.4390 EPtot = -2132200.6306 BOND = 20276.3519 ANGLE = 54163.0104 DIHED = 76135.6842 1-4 NB = 25486.8367 1-4 EEL = 341339.7607 VDWAALS = 229565.7333 EELEC = -2879168.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 86363.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644320.3350 EKtot = 487712.2044 EPtot = -2132032.5394 BOND = 20440.6248 ANGLE = 54362.3508 DIHED = 76283.2797 1-4 NB = 25318.0860 1-4 EEL = 341107.4991 VDWAALS = 230805.4084 EELEC = -2880349.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 86364.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644321.0398 EKtot = 487489.7734 EPtot = -2131810.8132 BOND = 20393.4165 ANGLE = 54359.1244 DIHED = 76116.7756 1-4 NB = 25350.1773 1-4 EEL = 341338.7728 VDWAALS = 230855.9429 EELEC = -2880225.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 86365.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644326.7054 EKtot = 487513.1835 EPtot = -2131839.8889 BOND = 20517.0406 ANGLE = 54114.9496 DIHED = 76367.9744 1-4 NB = 25227.9644 1-4 EEL = 341326.3610 VDWAALS = 230665.8739 EELEC = -2880060.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 86366.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644319.9358 EKtot = 488350.5658 EPtot = -2132670.5016 BOND = 20305.1850 ANGLE = 54557.9895 DIHED = 76122.9621 1-4 NB = 25221.8310 1-4 EEL = 341082.0896 VDWAALS = 231343.3887 EELEC = -2881303.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 86367.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644318.7398 EKtot = 488285.3479 EPtot = -2132604.0877 BOND = 20483.5214 ANGLE = 54216.8530 DIHED = 76112.5175 1-4 NB = 25239.9043 1-4 EEL = 341228.6289 VDWAALS = 230146.5740 EELEC = -2880032.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 86368.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644318.8580 EKtot = 487993.1130 EPtot = -2132311.9709 BOND = 20398.6308 ANGLE = 54158.7877 DIHED = 76218.8127 1-4 NB = 25306.7632 1-4 EEL = 340969.5691 VDWAALS = 230373.2542 EELEC = -2879737.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 86369.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644316.5286 EKtot = 488540.0545 EPtot = -2132856.5830 BOND = 20488.5561 ANGLE = 54183.3235 DIHED = 76181.7118 1-4 NB = 25173.8267 1-4 EEL = 340731.1418 VDWAALS = 229546.6317 EELEC = -2879161.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 86370.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644326.3729 EKtot = 488097.2961 EPtot = -2132423.6691 BOND = 20538.0753 ANGLE = 54161.8606 DIHED = 76197.1595 1-4 NB = 25256.8846 1-4 EEL = 340919.6356 VDWAALS = 230393.5324 EELEC = -2879890.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 86371.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644322.6714 EKtot = 487174.5847 EPtot = -2131497.2561 BOND = 20295.5745 ANGLE = 54397.0792 DIHED = 76285.4981 1-4 NB = 25362.8141 1-4 EEL = 341200.6992 VDWAALS = 230073.1495 EELEC = -2879112.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 86372.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644326.4533 EKtot = 488504.2596 EPtot = -2132830.7130 BOND = 20353.7952 ANGLE = 54379.8858 DIHED = 76129.2280 1-4 NB = 25307.5031 1-4 EEL = 341066.3733 VDWAALS = 231472.6734 EELEC = -2881540.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 86373.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644324.1429 EKtot = 488386.8096 EPtot = -2132710.9525 BOND = 20439.2740 ANGLE = 54300.2984 DIHED = 76311.5937 1-4 NB = 25323.6083 1-4 EEL = 341107.4530 VDWAALS = 230494.6974 EELEC = -2880687.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 86374.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644323.0642 EKtot = 487225.3107 EPtot = -2131548.3749 BOND = 20437.4482 ANGLE = 54111.2084 DIHED = 76087.3156 1-4 NB = 25324.8016 1-4 EEL = 341266.7193 VDWAALS = 230051.3763 EELEC = -2878827.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 86375.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644318.5401 EKtot = 487486.5839 EPtot = -2131805.1240 BOND = 20418.2441 ANGLE = 54431.2425 DIHED = 76150.5431 1-4 NB = 25193.8116 1-4 EEL = 341001.1680 VDWAALS = 229825.1159 EELEC = -2878825.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 86376.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644322.2230 EKtot = 488675.3687 EPtot = -2132997.5917 BOND = 20302.8145 ANGLE = 54429.0551 DIHED = 76170.4463 1-4 NB = 25193.7656 1-4 EEL = 340936.4580 VDWAALS = 230899.4728 EELEC = -2880929.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 86377.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644317.2822 EKtot = 487736.9876 EPtot = -2132054.2697 BOND = 20474.7951 ANGLE = 54091.3565 DIHED = 76146.7298 1-4 NB = 25171.4524 1-4 EEL = 340872.7424 VDWAALS = 231258.0197 EELEC = -2880069.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 86378.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644319.1434 EKtot = 487534.2083 EPtot = -2131853.3517 BOND = 20564.0486 ANGLE = 54376.5739 DIHED = 76159.6424 1-4 NB = 25195.5467 1-4 EEL = 340874.0796 VDWAALS = 230666.9190 EELEC = -2879690.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 86379.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644318.7558 EKtot = 487883.6915 EPtot = -2132202.4473 BOND = 20291.2122 ANGLE = 54245.4218 DIHED = 76232.7435 1-4 NB = 25187.5188 1-4 EEL = 341102.6141 VDWAALS = 230121.1350 EELEC = -2879383.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 86380.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644326.2657 EKtot = 487538.9782 EPtot = -2131865.2439 BOND = 20306.7994 ANGLE = 54163.0045 DIHED = 76223.3290 1-4 NB = 25278.3672 1-4 EEL = 341069.4305 VDWAALS = 228458.6569 EELEC = -2877364.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 86381.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644318.6451 EKtot = 488401.4502 EPtot = -2132720.0954 BOND = 20423.6213 ANGLE = 54409.9112 DIHED = 76297.6872 1-4 NB = 25141.3129 1-4 EEL = 340919.3812 VDWAALS = 230373.4403 EELEC = -2880285.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 86382.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644328.0355 EKtot = 487406.5613 EPtot = -2131734.5968 BOND = 20595.5759 ANGLE = 54076.4867 DIHED = 76096.2284 1-4 NB = 25345.6320 1-4 EEL = 341247.0894 VDWAALS = 231376.0553 EELEC = -2880471.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 86383.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644322.7718 EKtot = 486839.4315 EPtot = -2131162.2033 BOND = 20415.1007 ANGLE = 54225.2142 DIHED = 76354.2145 1-4 NB = 25249.8485 1-4 EEL = 341176.5901 VDWAALS = 230557.3139 EELEC = -2879140.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 86384.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644323.0124 EKtot = 488279.9836 EPtot = -2132602.9960 BOND = 20581.2778 ANGLE = 54424.5484 DIHED = 76272.6656 1-4 NB = 25208.0443 1-4 EEL = 341108.8331 VDWAALS = 231507.1237 EELEC = -2881705.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 86385.000 TEMP(K) = 317.93 PRESS = 0.0 Etot = -1644319.4542 EKtot = 486343.8117 EPtot = -2130663.2659 BOND = 20606.7050 ANGLE = 54452.4353 DIHED = 76278.2078 1-4 NB = 25177.2371 1-4 EEL = 340836.3787 VDWAALS = 230761.6568 EELEC = -2878775.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 86386.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644320.0108 EKtot = 487678.3208 EPtot = -2131998.3316 BOND = 20404.5497 ANGLE = 54251.6720 DIHED = 76075.8188 1-4 NB = 25355.1786 1-4 EEL = 341163.1672 VDWAALS = 231152.9932 EELEC = -2880401.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 86387.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644322.5415 EKtot = 487361.0357 EPtot = -2131683.5772 BOND = 20442.1228 ANGLE = 54066.1809 DIHED = 76271.9757 1-4 NB = 25348.3299 1-4 EEL = 341320.3455 VDWAALS = 232165.5150 EELEC = -2881298.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 86388.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644315.2399 EKtot = 487399.5104 EPtot = -2131714.7504 BOND = 20447.6643 ANGLE = 54556.1031 DIHED = 76332.5465 1-4 NB = 25183.5030 1-4 EEL = 340847.9968 VDWAALS = 229839.9543 EELEC = -2878922.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 86389.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644326.1716 EKtot = 487698.8004 EPtot = -2132024.9720 BOND = 20519.2336 ANGLE = 54331.4488 DIHED = 76203.2150 1-4 NB = 25330.3032 1-4 EEL = 340869.5766 VDWAALS = 230012.8344 EELEC = -2879291.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 86390.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644324.0535 EKtot = 486807.1529 EPtot = -2131131.2064 BOND = 20599.6135 ANGLE = 54257.1373 DIHED = 76244.2197 1-4 NB = 25276.3816 1-4 EEL = 341030.6402 VDWAALS = 231125.2391 EELEC = -2879664.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 86391.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644321.0750 EKtot = 488062.1056 EPtot = -2132383.1805 BOND = 20462.2270 ANGLE = 54513.6259 DIHED = 76338.7447 1-4 NB = 25291.7032 1-4 EEL = 340836.3450 VDWAALS = 231866.7404 EELEC = -2881692.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 86392.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644325.6249 EKtot = 488379.4291 EPtot = -2132705.0539 BOND = 20526.1609 ANGLE = 54428.0006 DIHED = 76094.2474 1-4 NB = 25317.0286 1-4 EEL = 341063.0849 VDWAALS = 230000.0123 EELEC = -2880133.5886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 86393.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644322.2907 EKtot = 487814.6176 EPtot = -2132136.9083 BOND = 20560.1737 ANGLE = 54409.7474 DIHED = 76240.0897 1-4 NB = 25264.1631 1-4 EEL = 341125.4552 VDWAALS = 230302.4650 EELEC = -2880039.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 86394.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644327.4523 EKtot = 487114.5461 EPtot = -2131441.9984 BOND = 20540.9880 ANGLE = 54231.7728 DIHED = 76172.1017 1-4 NB = 25234.0988 1-4 EEL = 340910.0589 VDWAALS = 230337.2753 EELEC = -2878868.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 86395.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644321.0489 EKtot = 487922.8546 EPtot = -2132243.9035 BOND = 20536.3848 ANGLE = 54489.9122 DIHED = 76164.7869 1-4 NB = 25144.1514 1-4 EEL = 341201.0499 VDWAALS = 230139.6374 EELEC = -2879919.8260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 86396.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644323.4300 EKtot = 487741.7996 EPtot = -2132065.2297 BOND = 20527.9727 ANGLE = 54501.7939 DIHED = 76340.5964 1-4 NB = 25264.2323 1-4 EEL = 341113.2504 VDWAALS = 230518.4635 EELEC = -2880331.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 86397.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644320.4553 EKtot = 487913.9980 EPtot = -2132234.4533 BOND = 20582.9567 ANGLE = 54256.0569 DIHED = 76349.3337 1-4 NB = 25116.5898 1-4 EEL = 340899.8622 VDWAALS = 230215.2073 EELEC = -2879654.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 86398.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644324.7448 EKtot = 487399.1469 EPtot = -2131723.8917 BOND = 20524.4815 ANGLE = 54203.2216 DIHED = 76197.3858 1-4 NB = 25221.3399 1-4 EEL = 341351.9405 VDWAALS = 229543.7868 EELEC = -2878766.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 86399.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644318.8528 EKtot = 487620.7626 EPtot = -2131939.6154 BOND = 20609.3584 ANGLE = 54553.0467 DIHED = 76166.0021 1-4 NB = 25304.9439 1-4 EEL = 340852.9097 VDWAALS = 231018.5061 EELEC = -2880444.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 86400.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644323.2063 EKtot = 487591.9696 EPtot = -2131915.1759 BOND = 20431.9865 ANGLE = 54588.2501 DIHED = 76341.8126 1-4 NB = 25333.0115 1-4 EEL = 341352.8968 VDWAALS = 229787.8277 EELEC = -2879750.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 86400.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644325.4885 EKtot = 487879.7487 EPtot = -2132205.2372 BOND = 20499.8204 ANGLE = 54369.0489 DIHED = 76211.1287 1-4 NB = 25267.0409 1-4 EEL = 341288.9970 VDWAALS = 230723.6916 EELEC = -2880564.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 86400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.2858 EKtot = 440.9095 EPtot = 442.0545 BOND = 118.3705 ANGLE = 189.6656 DIHED = 93.4843 1-4 NB = 71.8341 1-4 EEL = 179.8301 VDWAALS = 750.9960 EELEC = 959.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.4848 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10707.65 23.94 | Nonbond 31922.83 71.37 | Bond 12.12 0.03 | Angle 93.75 0.21 | Dihedral 388.87 0.87 | Shake 815.07 1.82 | RunMD 786.16 1.76 | Other 0.62 0.00 | ------------------------------ | Total 44727.07 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4154.74 9.29 | Build List 1408.98 3.15 | --------------------------------- | Total 5563.72 12.44 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16446.17 36.77 | Exclude Masked 475.39 1.06 | Other 1470.21 3.29 | --------------------------------- | Total 18391.76 41.12 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 504.07 1.13 | Grid Charges 545.03 1.22 | Scalar Sum 1982.25 4.43 | Gradient Sum 940.19 2.10 | FFT 3772.13 8.43 | --------------------------------- | Total 7743.66 17.31 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.70 0.47 | Image Reassign 14.03 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.31 0.50 | Master Setup CPU time: 5.92 seconds | Master NonSetup CPU time: 46761.56 seconds | Master Total CPU time: 46767.49 seconds 12.99 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46849 seconds | Master Total wall time: 46855 seconds 13.02 hours