------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/17/2008 at 13:09:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod64.out | INPCRD: 116_1XCK_apo_temp320_prod63.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod64.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod64.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 = 82900.000 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) = 82901.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644373.1734 EKtot = 487227.7379 EPtot = -2131600.9113 BOND = 20478.9893 ANGLE = 54250.3600 DIHED = 76318.7004 1-4 NB = 25276.9192 1-4 EEL = 341263.2000 VDWAALS = 231480.0635 EELEC = -2880669.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 82902.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644378.2724 EKtot = 487921.1862 EPtot = -2132299.4586 BOND = 20408.5792 ANGLE = 53833.2249 DIHED = 76284.2676 1-4 NB = 25232.8694 1-4 EEL = 341111.2351 VDWAALS = 231356.5393 EELEC = -2880526.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 82903.000 TEMP(K) = 319.82 PRESS = 0.0 Etot = -1644375.2770 EKtot = 489234.4672 EPtot = -2133609.7442 BOND = 20401.5692 ANGLE = 54122.3725 DIHED = 76191.4203 1-4 NB = 25229.0907 1-4 EEL = 341225.7026 VDWAALS = 232030.3553 EELEC = -2882810.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 82904.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644377.5295 EKtot = 488302.6855 EPtot = -2132680.2150 BOND = 20245.0578 ANGLE = 54312.9923 DIHED = 76251.6694 1-4 NB = 25323.7263 1-4 EEL = 341256.5975 VDWAALS = 229228.6854 EELEC = -2879298.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 82905.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644374.9967 EKtot = 488107.5086 EPtot = -2132482.5053 BOND = 20581.1929 ANGLE = 53918.4472 DIHED = 76383.3738 1-4 NB = 25195.8012 1-4 EEL = 341248.8706 VDWAALS = 230874.4049 EELEC = -2880684.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 82906.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644379.6758 EKtot = 487409.4619 EPtot = -2131789.1377 BOND = 20206.7700 ANGLE = 54395.0493 DIHED = 76177.9509 1-4 NB = 25385.3864 1-4 EEL = 341039.7541 VDWAALS = 229224.2824 EELEC = -2878218.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 82907.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644373.3211 EKtot = 487355.9079 EPtot = -2131729.2290 BOND = 20376.1533 ANGLE = 54533.9734 DIHED = 76204.7002 1-4 NB = 25340.8045 1-4 EEL = 341381.8100 VDWAALS = 231715.4130 EELEC = -2881282.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 82908.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644375.5708 EKtot = 486947.8887 EPtot = -2131323.4596 BOND = 20508.1295 ANGLE = 54175.7110 DIHED = 76270.9522 1-4 NB = 25338.8571 1-4 EEL = 341004.8732 VDWAALS = 229249.1312 EELEC = -2877871.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 82909.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644375.1982 EKtot = 487529.9538 EPtot = -2131905.1520 BOND = 20512.8137 ANGLE = 54249.5592 DIHED = 76185.4005 1-4 NB = 25137.2919 1-4 EEL = 341245.4957 VDWAALS = 230227.9480 EELEC = -2879463.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 82910.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644380.3168 EKtot = 487982.9730 EPtot = -2132363.2898 BOND = 20253.2482 ANGLE = 54254.5790 DIHED = 76186.7207 1-4 NB = 25288.4910 1-4 EEL = 341441.5313 VDWAALS = 230373.4013 EELEC = -2880161.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 82911.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644375.4920 EKtot = 487268.5944 EPtot = -2131644.0865 BOND = 20429.2584 ANGLE = 54282.0362 DIHED = 76288.1845 1-4 NB = 25318.5687 1-4 EEL = 341346.0114 VDWAALS = 230941.9591 EELEC = -2880250.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 82912.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644378.5358 EKtot = 487412.7976 EPtot = -2131791.3334 BOND = 20470.8772 ANGLE = 54232.5478 DIHED = 76168.4486 1-4 NB = 25239.8931 1-4 EEL = 341056.1100 VDWAALS = 230773.3876 EELEC = -2879732.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 82913.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644376.0868 EKtot = 487529.4101 EPtot = -2131905.4969 BOND = 20478.0331 ANGLE = 54353.3030 DIHED = 76234.9617 1-4 NB = 25249.7113 1-4 EEL = 341186.1982 VDWAALS = 230924.4524 EELEC = -2880332.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 82914.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644375.8443 EKtot = 487829.7578 EPtot = -2132205.6021 BOND = 20446.4263 ANGLE = 54259.8486 DIHED = 76314.3522 1-4 NB = 25179.2060 1-4 EEL = 341198.5192 VDWAALS = 230426.2534 EELEC = -2880030.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 82915.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644375.9724 EKtot = 487791.2058 EPtot = -2132167.1782 BOND = 20566.0616 ANGLE = 54164.8379 DIHED = 76206.7672 1-4 NB = 25303.4962 1-4 EEL = 341131.4044 VDWAALS = 230391.8693 EELEC = -2879931.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 82916.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644377.8512 EKtot = 487702.8854 EPtot = -2132080.7366 BOND = 20556.3164 ANGLE = 54048.6717 DIHED = 76244.0969 1-4 NB = 25208.9434 1-4 EEL = 341189.4001 VDWAALS = 230787.8183 EELEC = -2880115.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 82917.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644374.5661 EKtot = 487576.6341 EPtot = -2131951.2002 BOND = 20334.4198 ANGLE = 54360.3613 DIHED = 76266.9909 1-4 NB = 25277.2191 1-4 EEL = 341229.6157 VDWAALS = 230040.7548 EELEC = -2879460.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 82918.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644378.6337 EKtot = 488400.3247 EPtot = -2132778.9585 BOND = 20313.2748 ANGLE = 54154.6912 DIHED = 76224.5631 1-4 NB = 25298.7563 1-4 EEL = 341420.7639 VDWAALS = 231275.5802 EELEC = -2881466.5880 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) = 82919.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644378.2639 EKtot = 487898.2597 EPtot = -2132276.5236 BOND = 20474.9486 ANGLE = 54392.8059 DIHED = 76150.2055 1-4 NB = 25107.9290 1-4 EEL = 341243.6080 VDWAALS = 231389.6468 EELEC = -2881035.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 82920.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644378.6629 EKtot = 487793.5066 EPtot = -2132172.1695 BOND = 20581.5006 ANGLE = 54053.1716 DIHED = 76290.9722 1-4 NB = 25242.2835 1-4 EEL = 341051.4881 VDWAALS = 231384.2480 EELEC = -2880775.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 82921.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644381.9003 EKtot = 487463.3677 EPtot = -2131845.2680 BOND = 20139.8169 ANGLE = 54418.7826 DIHED = 76271.0927 1-4 NB = 25344.2649 1-4 EEL = 341521.9188 VDWAALS = 231065.3172 EELEC = -2880606.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 82922.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644381.3519 EKtot = 488160.5924 EPtot = -2132541.9443 BOND = 20341.1764 ANGLE = 54080.2797 DIHED = 76422.2420 1-4 NB = 25224.7061 1-4 EEL = 341072.7426 VDWAALS = 229957.1065 EELEC = -2879640.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 82923.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644377.4542 EKtot = 487481.1532 EPtot = -2131858.6074 BOND = 20586.2711 ANGLE = 54286.9194 DIHED = 76330.0489 1-4 NB = 25312.3689 1-4 EEL = 341041.0875 VDWAALS = 230993.6360 EELEC = -2880408.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 82924.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644381.5384 EKtot = 487709.8940 EPtot = -2132091.4324 BOND = 20431.2288 ANGLE = 54301.5947 DIHED = 76311.5410 1-4 NB = 25190.3818 1-4 EEL = 341161.9053 VDWAALS = 230627.4971 EELEC = -2880115.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 82925.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644379.2553 EKtot = 488158.8985 EPtot = -2132538.1538 BOND = 20410.2920 ANGLE = 54409.1718 DIHED = 76282.4951 1-4 NB = 25414.8100 1-4 EEL = 341131.9601 VDWAALS = 230689.0146 EELEC = -2880875.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 82926.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644380.1425 EKtot = 488126.0336 EPtot = -2132506.1761 BOND = 20421.8052 ANGLE = 54532.5872 DIHED = 76286.2254 1-4 NB = 25297.3455 1-4 EEL = 341046.9218 VDWAALS = 230832.7925 EELEC = -2880923.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 82927.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644381.5166 EKtot = 487237.6030 EPtot = -2131619.1196 BOND = 20435.5050 ANGLE = 54203.9491 DIHED = 76393.4853 1-4 NB = 25278.3715 1-4 EEL = 341236.7034 VDWAALS = 231285.7985 EELEC = -2880452.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 82928.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644375.6418 EKtot = 487330.3448 EPtot = -2131705.9867 BOND = 20309.2372 ANGLE = 54503.1847 DIHED = 76242.8084 1-4 NB = 25296.5783 1-4 EEL = 341561.2056 VDWAALS = 231013.9040 EELEC = -2880632.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 82929.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644379.0056 EKtot = 487591.5646 EPtot = -2131970.5702 BOND = 20671.9591 ANGLE = 54007.4959 DIHED = 76246.3716 1-4 NB = 25295.3209 1-4 EEL = 341323.8036 VDWAALS = 230939.5809 EELEC = -2880455.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 82930.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644375.8189 EKtot = 487431.1993 EPtot = -2131807.0182 BOND = 20492.5997 ANGLE = 54334.2374 DIHED = 76222.9051 1-4 NB = 25356.6554 1-4 EEL = 341313.5022 VDWAALS = 230984.3430 EELEC = -2880511.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 82931.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644375.2323 EKtot = 488096.7786 EPtot = -2132472.0109 BOND = 20536.2698 ANGLE = 54263.1078 DIHED = 76190.2184 1-4 NB = 25319.8267 1-4 EEL = 341323.3916 VDWAALS = 230839.2192 EELEC = -2880944.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 82932.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644372.5182 EKtot = 487166.1065 EPtot = -2131538.6247 BOND = 20576.5052 ANGLE = 54166.2210 DIHED = 76275.3309 1-4 NB = 25199.9854 1-4 EEL = 341264.6507 VDWAALS = 230308.8817 EELEC = -2879330.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 82933.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644375.1966 EKtot = 487586.8637 EPtot = -2131962.0604 BOND = 20458.3073 ANGLE = 54267.9918 DIHED = 76403.1683 1-4 NB = 25257.0357 1-4 EEL = 341341.5188 VDWAALS = 230436.8777 EELEC = -2880126.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 82934.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644380.7785 EKtot = 488424.4082 EPtot = -2132805.1867 BOND = 20299.5916 ANGLE = 54493.4411 DIHED = 76180.1151 1-4 NB = 25334.2751 1-4 EEL = 341485.7669 VDWAALS = 230708.5144 EELEC = -2881306.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 82935.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644380.6865 EKtot = 487204.6191 EPtot = -2131585.3056 BOND = 20348.4975 ANGLE = 54168.6126 DIHED = 76169.0101 1-4 NB = 25304.5768 1-4 EEL = 341339.2097 VDWAALS = 229795.3575 EELEC = -2878710.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 82936.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644379.1948 EKtot = 487461.6285 EPtot = -2131840.8233 BOND = 20298.3992 ANGLE = 54404.5724 DIHED = 76499.3191 1-4 NB = 25343.2355 1-4 EEL = 341613.8037 VDWAALS = 231596.5903 EELEC = -2881596.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 82937.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644380.5240 EKtot = 487902.6342 EPtot = -2132283.1581 BOND = 20380.9206 ANGLE = 54377.4015 DIHED = 76322.7478 1-4 NB = 25261.1645 1-4 EEL = 341255.1269 VDWAALS = 228054.1023 EELEC = -2877934.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 82938.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644378.9028 EKtot = 487380.9873 EPtot = -2131759.8901 BOND = 20268.8244 ANGLE = 54283.2987 DIHED = 76464.4627 1-4 NB = 25343.9575 1-4 EEL = 341335.5327 VDWAALS = 231478.7018 EELEC = -2880934.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 82939.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644376.0521 EKtot = 487682.1048 EPtot = -2132058.1570 BOND = 20348.8131 ANGLE = 54356.7083 DIHED = 76229.9596 1-4 NB = 25329.6062 1-4 EEL = 341222.8802 VDWAALS = 229982.8689 EELEC = -2879528.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 82940.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644373.3155 EKtot = 487343.7040 EPtot = -2131717.0194 BOND = 20292.2173 ANGLE = 54767.4355 DIHED = 76175.9579 1-4 NB = 25083.1467 1-4 EEL = 341025.3247 VDWAALS = 231039.6482 EELEC = -2880100.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 82941.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644377.7997 EKtot = 487698.2914 EPtot = -2132076.0911 BOND = 20501.6471 ANGLE = 54357.3447 DIHED = 76284.0896 1-4 NB = 25133.4163 1-4 EEL = 340995.1530 VDWAALS = 229546.4436 EELEC = -2878894.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 82942.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644379.9553 EKtot = 487509.0734 EPtot = -2131889.0288 BOND = 20450.0687 ANGLE = 54050.0247 DIHED = 75985.6533 1-4 NB = 25136.7807 1-4 EEL = 341243.7984 VDWAALS = 231362.5337 EELEC = -2880117.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 82943.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644380.5414 EKtot = 487396.1022 EPtot = -2131776.6435 BOND = 20517.7953 ANGLE = 54119.7411 DIHED = 76221.8552 1-4 NB = 25285.8642 1-4 EEL = 341209.4666 VDWAALS = 229873.2794 EELEC = -2879004.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 82944.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644376.9534 EKtot = 487075.5673 EPtot = -2131452.5206 BOND = 20361.3290 ANGLE = 54601.5235 DIHED = 76416.8090 1-4 NB = 25239.4782 1-4 EEL = 341029.4158 VDWAALS = 229438.0948 EELEC = -2878539.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 82945.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644377.3902 EKtot = 487275.1486 EPtot = -2131652.5388 BOND = 20322.6399 ANGLE = 54506.8006 DIHED = 76481.2010 1-4 NB = 25258.3193 1-4 EEL = 341080.2791 VDWAALS = 229521.9679 EELEC = -2878823.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 82946.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644378.8925 EKtot = 488159.7963 EPtot = -2132538.6888 BOND = 20353.1805 ANGLE = 54142.4812 DIHED = 76197.6844 1-4 NB = 25332.4928 1-4 EEL = 341374.8506 VDWAALS = 230457.7162 EELEC = -2880397.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 82947.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644380.3720 EKtot = 488132.1666 EPtot = -2132512.5386 BOND = 20448.4836 ANGLE = 54182.2153 DIHED = 76323.7110 1-4 NB = 25276.7369 1-4 EEL = 340969.9706 VDWAALS = 231494.2866 EELEC = -2881207.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 82948.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644376.5339 EKtot = 487159.6558 EPtot = -2131536.1897 BOND = 20441.1036 ANGLE = 54335.7895 DIHED = 76340.1152 1-4 NB = 25393.6458 1-4 EEL = 341353.4514 VDWAALS = 230726.0666 EELEC = -2880126.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 82949.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644380.9066 EKtot = 488484.4364 EPtot = -2132865.3430 BOND = 20556.0415 ANGLE = 54208.3492 DIHED = 76248.4609 1-4 NB = 25390.1149 1-4 EEL = 341433.7800 VDWAALS = 229975.2438 EELEC = -2880677.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 82950.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644369.2017 EKtot = 487136.2277 EPtot = -2131505.4294 BOND = 20661.9594 ANGLE = 54657.2296 DIHED = 76252.5263 1-4 NB = 25315.6055 1-4 EEL = 341080.1581 VDWAALS = 230459.3002 EELEC = -2879932.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 82951.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644375.1534 EKtot = 487819.6356 EPtot = -2132194.7890 BOND = 20518.6729 ANGLE = 54322.9193 DIHED = 76251.6966 1-4 NB = 25282.0265 1-4 EEL = 341334.4367 VDWAALS = 230653.6273 EELEC = -2880558.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 82952.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644376.8332 EKtot = 487706.5983 EPtot = -2132083.4315 BOND = 20378.5011 ANGLE = 54378.2367 DIHED = 76321.3931 1-4 NB = 25369.2369 1-4 EEL = 341592.0098 VDWAALS = 230074.7006 EELEC = -2880197.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 82953.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644373.2152 EKtot = 487963.0786 EPtot = -2132336.2938 BOND = 20389.2124 ANGLE = 54441.1513 DIHED = 76241.4342 1-4 NB = 25303.3706 1-4 EEL = 341423.2806 VDWAALS = 230582.7169 EELEC = -2880717.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 82954.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644374.0517 EKtot = 487546.9853 EPtot = -2131921.0370 BOND = 20500.5106 ANGLE = 54665.5007 DIHED = 76254.0303 1-4 NB = 25205.1463 1-4 EEL = 341151.7498 VDWAALS = 231682.8499 EELEC = -2881380.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 82955.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644379.6629 EKtot = 487946.0197 EPtot = -2132325.6826 BOND = 20521.0676 ANGLE = 54319.3850 DIHED = 76222.2579 1-4 NB = 25158.9650 1-4 EEL = 341208.5124 VDWAALS = 230270.5222 EELEC = -2880026.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 82956.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644380.0042 EKtot = 487968.4961 EPtot = -2132348.5003 BOND = 20752.4054 ANGLE = 54241.6723 DIHED = 76279.7411 1-4 NB = 25363.5084 1-4 EEL = 341315.9797 VDWAALS = 231372.0801 EELEC = -2881673.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 82957.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644368.3857 EKtot = 487588.5029 EPtot = -2131956.8886 BOND = 20576.4813 ANGLE = 54435.3346 DIHED = 76324.4635 1-4 NB = 25140.3924 1-4 EEL = 341241.1221 VDWAALS = 230146.1646 EELEC = -2879820.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 82958.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644380.7603 EKtot = 488670.3676 EPtot = -2133051.1279 BOND = 20454.9014 ANGLE = 54364.5698 DIHED = 76394.2837 1-4 NB = 25227.4527 1-4 EEL = 341020.2532 VDWAALS = 231262.4474 EELEC = -2881775.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 82959.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644375.2804 EKtot = 487594.3132 EPtot = -2131969.5936 BOND = 20723.1887 ANGLE = 54297.2532 DIHED = 76122.5506 1-4 NB = 25161.9384 1-4 EEL = 341309.0116 VDWAALS = 230463.8861 EELEC = -2880047.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 82960.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644379.6373 EKtot = 488351.7197 EPtot = -2132731.3570 BOND = 20641.5765 ANGLE = 54357.7875 DIHED = 76057.4649 1-4 NB = 25305.1862 1-4 EEL = 341645.4867 VDWAALS = 230213.1840 EELEC = -2880952.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 82961.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644380.6426 EKtot = 487112.8144 EPtot = -2131493.4570 BOND = 20639.5238 ANGLE = 54461.0796 DIHED = 76305.6688 1-4 NB = 25259.0944 1-4 EEL = 341393.8577 VDWAALS = 230859.1547 EELEC = -2880411.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 82962.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644377.6146 EKtot = 488533.1208 EPtot = -2132910.7354 BOND = 20424.9310 ANGLE = 54415.8435 DIHED = 76399.4332 1-4 NB = 25235.5077 1-4 EEL = 341172.4305 VDWAALS = 229876.8958 EELEC = -2880435.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 82963.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644377.8165 EKtot = 487265.2833 EPtot = -2131643.0998 BOND = 20472.5883 ANGLE = 54500.5471 DIHED = 76373.2374 1-4 NB = 25286.5158 1-4 EEL = 341475.4302 VDWAALS = 229468.2045 EELEC = -2879219.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 82964.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644374.0120 EKtot = 488109.9477 EPtot = -2132483.9597 BOND = 20375.4591 ANGLE = 54384.8602 DIHED = 76272.6610 1-4 NB = 25236.2066 1-4 EEL = 341458.2821 VDWAALS = 230653.1085 EELEC = -2880864.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 82965.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644379.6393 EKtot = 487806.0112 EPtot = -2132185.6505 BOND = 20496.4422 ANGLE = 54305.4019 DIHED = 76323.7059 1-4 NB = 25300.2701 1-4 EEL = 341567.2749 VDWAALS = 230140.6297 EELEC = -2880319.3752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 82966.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644373.8040 EKtot = 487897.3523 EPtot = -2132271.1563 BOND = 20501.2425 ANGLE = 54486.3183 DIHED = 76353.2945 1-4 NB = 25354.9365 1-4 EEL = 341340.3978 VDWAALS = 229841.3017 EELEC = -2880148.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 82967.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644375.7111 EKtot = 488307.8269 EPtot = -2132683.5381 BOND = 20407.5105 ANGLE = 54547.7680 DIHED = 76225.7567 1-4 NB = 25212.5538 1-4 EEL = 341264.5143 VDWAALS = 229485.1335 EELEC = -2879826.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 82968.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644379.3491 EKtot = 487716.5646 EPtot = -2132095.9136 BOND = 20543.2764 ANGLE = 54348.3657 DIHED = 76339.6642 1-4 NB = 25119.8457 1-4 EEL = 341146.7838 VDWAALS = 230638.5271 EELEC = -2880232.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 82969.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644384.0322 EKtot = 488218.9146 EPtot = -2132602.9468 BOND = 20707.2991 ANGLE = 53910.0296 DIHED = 76313.9734 1-4 NB = 25225.8068 1-4 EEL = 341319.0308 VDWAALS = 230100.2780 EELEC = -2880179.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 82970.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644374.1378 EKtot = 487193.6552 EPtot = -2131567.7930 BOND = 20554.2183 ANGLE = 54306.8252 DIHED = 76234.3623 1-4 NB = 25240.0089 1-4 EEL = 341226.7790 VDWAALS = 229206.8592 EELEC = -2878336.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 82971.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644373.6582 EKtot = 487750.3657 EPtot = -2132124.0239 BOND = 20482.3879 ANGLE = 54422.6570 DIHED = 76329.3388 1-4 NB = 25213.8578 1-4 EEL = 341285.4288 VDWAALS = 230369.3951 EELEC = -2880227.0894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 82972.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644377.0161 EKtot = 487640.9355 EPtot = -2132017.9515 BOND = 20635.4668 ANGLE = 54335.1300 DIHED = 76418.7175 1-4 NB = 25389.2289 1-4 EEL = 341450.5256 VDWAALS = 231938.7948 EELEC = -2882185.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 82973.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644382.3216 EKtot = 487940.3166 EPtot = -2132322.6382 BOND = 20416.0389 ANGLE = 54463.4233 DIHED = 76385.4010 1-4 NB = 25367.4620 1-4 EEL = 341557.1442 VDWAALS = 230186.7896 EELEC = -2880698.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 82974.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644377.6873 EKtot = 487166.6754 EPtot = -2131544.3627 BOND = 20718.3384 ANGLE = 54577.0770 DIHED = 76300.4685 1-4 NB = 25236.4065 1-4 EEL = 341307.0127 VDWAALS = 230870.8547 EELEC = -2880554.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 82975.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644378.2085 EKtot = 487691.6332 EPtot = -2132069.8418 BOND = 20504.9985 ANGLE = 54405.3870 DIHED = 76302.9546 1-4 NB = 25346.4004 1-4 EEL = 341374.9656 VDWAALS = 231550.0891 EELEC = -2881554.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 82976.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644377.6244 EKtot = 487315.7352 EPtot = -2131693.3596 BOND = 20497.1830 ANGLE = 54511.6180 DIHED = 76301.5977 1-4 NB = 25323.6297 1-4 EEL = 341326.3866 VDWAALS = 230298.6919 EELEC = -2879952.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 82977.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644381.8472 EKtot = 487137.1406 EPtot = -2131518.9878 BOND = 20450.3414 ANGLE = 54593.5749 DIHED = 76301.6868 1-4 NB = 25307.2717 1-4 EEL = 341291.4066 VDWAALS = 230279.2408 EELEC = -2879742.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 82978.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644374.2202 EKtot = 487357.1276 EPtot = -2131731.3478 BOND = 20444.7404 ANGLE = 54495.8222 DIHED = 76283.9813 1-4 NB = 25225.8418 1-4 EEL = 341364.5826 VDWAALS = 230407.9632 EELEC = -2879954.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 82979.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644378.2881 EKtot = 487962.6647 EPtot = -2132340.9528 BOND = 20593.6132 ANGLE = 54322.1481 DIHED = 76320.6910 1-4 NB = 25175.6165 1-4 EEL = 341357.4510 VDWAALS = 229888.3435 EELEC = -2879998.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 82980.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644381.6251 EKtot = 487579.5701 EPtot = -2131961.1952 BOND = 20513.9951 ANGLE = 54351.5320 DIHED = 76443.6818 1-4 NB = 25220.4443 1-4 EEL = 341046.1009 VDWAALS = 230644.1133 EELEC = -2880181.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 82981.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644375.6034 EKtot = 487079.5761 EPtot = -2131455.1796 BOND = 20284.3663 ANGLE = 54503.4106 DIHED = 76352.9921 1-4 NB = 25294.3858 1-4 EEL = 341527.7266 VDWAALS = 230607.6019 EELEC = -2880025.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 82982.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644382.8329 EKtot = 488666.8782 EPtot = -2133049.7111 BOND = 20540.7702 ANGLE = 54182.3546 DIHED = 76259.4142 1-4 NB = 25371.8167 1-4 EEL = 341262.2856 VDWAALS = 230923.0838 EELEC = -2881589.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 82983.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644381.7254 EKtot = 488350.3882 EPtot = -2132732.1137 BOND = 20296.1757 ANGLE = 54313.1490 DIHED = 76285.9073 1-4 NB = 25279.8726 1-4 EEL = 341435.3060 VDWAALS = 230933.8585 EELEC = -2881276.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 82984.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644379.1250 EKtot = 487482.6567 EPtot = -2131861.7816 BOND = 20599.9517 ANGLE = 54465.7941 DIHED = 76250.9267 1-4 NB = 25399.4893 1-4 EEL = 341714.8285 VDWAALS = 230190.2583 EELEC = -2880483.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 82985.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644379.1481 EKtot = 488210.4565 EPtot = -2132589.6045 BOND = 20494.3034 ANGLE = 54312.7962 DIHED = 76229.2526 1-4 NB = 25282.7419 1-4 EEL = 341184.0943 VDWAALS = 229875.7580 EELEC = -2879968.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 82986.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644382.7671 EKtot = 488917.5952 EPtot = -2133300.3624 BOND = 20586.4916 ANGLE = 54046.6107 DIHED = 76139.8244 1-4 NB = 25237.1264 1-4 EEL = 341327.7878 VDWAALS = 231553.9857 EELEC = -2882192.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 82987.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644380.3782 EKtot = 488707.5628 EPtot = -2133087.9410 BOND = 20430.6156 ANGLE = 54284.7747 DIHED = 76208.1602 1-4 NB = 25237.3674 1-4 EEL = 341322.6038 VDWAALS = 230510.3018 EELEC = -2881081.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 82988.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644375.1342 EKtot = 488072.6882 EPtot = -2132447.8224 BOND = 20520.2422 ANGLE = 54682.4430 DIHED = 76146.6330 1-4 NB = 25236.4083 1-4 EEL = 341353.5799 VDWAALS = 230282.2978 EELEC = -2880669.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 82989.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644375.2484 EKtot = 487914.0091 EPtot = -2132289.2574 BOND = 20578.4641 ANGLE = 54353.8219 DIHED = 76208.4925 1-4 NB = 25330.7541 1-4 EEL = 341549.3564 VDWAALS = 230553.0789 EELEC = -2880863.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 82990.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644376.7583 EKtot = 487535.7532 EPtot = -2131912.5114 BOND = 20555.7404 ANGLE = 54281.9781 DIHED = 76257.1996 1-4 NB = 25357.9369 1-4 EEL = 341393.5785 VDWAALS = 229561.9251 EELEC = -2879320.8699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 82991.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644380.0350 EKtot = 487394.0725 EPtot = -2131774.1075 BOND = 20480.1572 ANGLE = 54502.6886 DIHED = 76222.5789 1-4 NB = 25323.4417 1-4 EEL = 341376.2268 VDWAALS = 230849.7472 EELEC = -2880528.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 82992.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644382.0258 EKtot = 487535.1444 EPtot = -2131917.1703 BOND = 20248.2058 ANGLE = 54298.5078 DIHED = 76371.7808 1-4 NB = 25352.8629 1-4 EEL = 341421.7041 VDWAALS = 230872.0555 EELEC = -2880482.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 82993.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644379.2858 EKtot = 488584.2747 EPtot = -2132963.5606 BOND = 20499.9032 ANGLE = 54339.3931 DIHED = 76384.2277 1-4 NB = 25288.7190 1-4 EEL = 341468.1839 VDWAALS = 230283.5738 EELEC = -2881227.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 82994.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644369.0753 EKtot = 487494.7271 EPtot = -2131863.8024 BOND = 20786.6609 ANGLE = 54687.4747 DIHED = 76335.9393 1-4 NB = 25213.1405 1-4 EEL = 341111.9075 VDWAALS = 229936.6815 EELEC = -2879935.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 82995.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644371.6453 EKtot = 488024.8126 EPtot = -2132396.4579 BOND = 20703.1641 ANGLE = 54256.8732 DIHED = 76200.4566 1-4 NB = 25329.4648 1-4 EEL = 341308.2205 VDWAALS = 232520.4453 EELEC = -2882715.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 82996.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644377.3582 EKtot = 488220.1717 EPtot = -2132597.5299 BOND = 20592.3608 ANGLE = 54220.9852 DIHED = 76165.6001 1-4 NB = 25213.9359 1-4 EEL = 341461.8564 VDWAALS = 230422.9245 EELEC = -2880675.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 82997.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644381.8637 EKtot = 487841.6032 EPtot = -2132223.4669 BOND = 20383.3726 ANGLE = 54294.5102 DIHED = 76198.0759 1-4 NB = 25152.5068 1-4 EEL = 341111.2140 VDWAALS = 229833.0932 EELEC = -2879196.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 82998.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644381.5714 EKtot = 487968.4475 EPtot = -2132350.0189 BOND = 20403.8595 ANGLE = 54337.9330 DIHED = 76218.3328 1-4 NB = 25252.9897 1-4 EEL = 341256.7844 VDWAALS = 231891.4594 EELEC = -2881711.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 82999.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644377.4576 EKtot = 487554.8784 EPtot = -2131932.3360 BOND = 20521.8256 ANGLE = 54740.6714 DIHED = 76300.5137 1-4 NB = 25348.0852 1-4 EEL = 341305.8724 VDWAALS = 229467.5048 EELEC = -2879616.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 83000.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644376.4744 EKtot = 487726.9058 EPtot = -2132103.3802 BOND = 20780.8171 ANGLE = 54412.7045 DIHED = 76374.3991 1-4 NB = 25124.4845 1-4 EEL = 341054.0160 VDWAALS = 230219.5046 EELEC = -2880069.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 83001.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644382.3524 EKtot = 487525.1395 EPtot = -2131907.4918 BOND = 20431.0807 ANGLE = 54390.9891 DIHED = 76332.6093 1-4 NB = 25331.4449 1-4 EEL = 341426.4443 VDWAALS = 229585.3101 EELEC = -2879405.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 83002.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644378.9063 EKtot = 487871.1727 EPtot = -2132250.0790 BOND = 20382.0562 ANGLE = 54430.8603 DIHED = 76225.2148 1-4 NB = 25409.9354 1-4 EEL = 341253.0669 VDWAALS = 229717.6452 EELEC = -2879668.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 83003.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644382.3448 EKtot = 488610.6554 EPtot = -2132993.0002 BOND = 20414.5561 ANGLE = 54497.0892 DIHED = 76185.5020 1-4 NB = 25347.4114 1-4 EEL = 341428.6649 VDWAALS = 230722.2938 EELEC = -2881588.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 83004.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644377.5849 EKtot = 487505.7480 EPtot = -2131883.3329 BOND = 20822.7524 ANGLE = 54397.6828 DIHED = 76227.0071 1-4 NB = 25287.5921 1-4 EEL = 341180.2998 VDWAALS = 229787.9696 EELEC = -2879586.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 83005.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644376.9311 EKtot = 488665.7673 EPtot = -2133042.6984 BOND = 20520.5013 ANGLE = 54213.7721 DIHED = 76295.7318 1-4 NB = 25341.9212 1-4 EEL = 341761.5139 VDWAALS = 231536.6223 EELEC = -2882712.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 83006.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644382.2902 EKtot = 488064.2757 EPtot = -2132446.5659 BOND = 20289.7066 ANGLE = 54497.7350 DIHED = 76301.9231 1-4 NB = 25391.9377 1-4 EEL = 341646.8310 VDWAALS = 229432.6264 EELEC = -2880007.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 83007.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644378.4705 EKtot = 488300.4056 EPtot = -2132678.8761 BOND = 20476.9950 ANGLE = 54234.5929 DIHED = 76380.5416 1-4 NB = 25236.0871 1-4 EEL = 341587.6718 VDWAALS = 229325.9471 EELEC = -2879920.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 83008.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644376.5731 EKtot = 488101.0895 EPtot = -2132477.6626 BOND = 20556.1255 ANGLE = 54333.3261 DIHED = 76264.2103 1-4 NB = 25193.0893 1-4 EEL = 341354.0533 VDWAALS = 230796.9283 EELEC = -2880975.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 83009.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644380.0386 EKtot = 488008.7490 EPtot = -2132388.7876 BOND = 20488.5570 ANGLE = 54264.3918 DIHED = 76193.1345 1-4 NB = 25369.6375 1-4 EEL = 341712.8723 VDWAALS = 230180.3244 EELEC = -2880597.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 83010.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644383.1501 EKtot = 488032.3668 EPtot = -2132415.5169 BOND = 20472.3225 ANGLE = 54426.2533 DIHED = 76400.4917 1-4 NB = 25334.7441 1-4 EEL = 341398.1596 VDWAALS = 230131.8601 EELEC = -2880579.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 83011.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644374.4589 EKtot = 487646.4044 EPtot = -2132020.8634 BOND = 20567.2398 ANGLE = 54699.8892 DIHED = 76302.7166 1-4 NB = 25316.3329 1-4 EEL = 341299.7846 VDWAALS = 230183.5834 EELEC = -2880390.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 83012.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644382.2712 EKtot = 488038.3290 EPtot = -2132420.6002 BOND = 20639.9526 ANGLE = 54443.3953 DIHED = 76219.8048 1-4 NB = 25268.8790 1-4 EEL = 341405.7048 VDWAALS = 230982.1908 EELEC = -2881380.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 83013.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644380.4879 EKtot = 487728.5002 EPtot = -2132108.9881 BOND = 20388.2966 ANGLE = 54631.3790 DIHED = 76094.2704 1-4 NB = 25295.3119 1-4 EEL = 341479.3281 VDWAALS = 229968.7281 EELEC = -2879966.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 83014.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644382.6043 EKtot = 488130.5559 EPtot = -2132513.1602 BOND = 20563.1132 ANGLE = 54489.5993 DIHED = 76098.3943 1-4 NB = 25262.3414 1-4 EEL = 341451.2527 VDWAALS = 229677.5472 EELEC = -2880055.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 83015.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644376.3415 EKtot = 488071.8840 EPtot = -2132448.2255 BOND = 20619.9367 ANGLE = 54482.8317 DIHED = 76332.3663 1-4 NB = 25158.6952 1-4 EEL = 341016.8169 VDWAALS = 230145.2955 EELEC = -2880204.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 83016.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644378.4730 EKtot = 488606.4650 EPtot = -2132984.9380 BOND = 20574.3330 ANGLE = 54338.1372 DIHED = 76277.2068 1-4 NB = 25356.9188 1-4 EEL = 341511.1543 VDWAALS = 231687.8438 EELEC = -2882730.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 83017.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644382.3142 EKtot = 488047.5749 EPtot = -2132429.8892 BOND = 20352.2059 ANGLE = 54407.3971 DIHED = 76457.2102 1-4 NB = 25227.1623 1-4 EEL = 341226.0657 VDWAALS = 230127.9929 EELEC = -2880227.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 83018.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644379.1382 EKtot = 488423.4312 EPtot = -2132802.5694 BOND = 20516.3981 ANGLE = 54195.0207 DIHED = 76240.8552 1-4 NB = 25278.1631 1-4 EEL = 341359.5067 VDWAALS = 230240.3170 EELEC = -2880632.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 83019.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644376.2844 EKtot = 487858.3878 EPtot = -2132234.6722 BOND = 20508.9366 ANGLE = 54595.6262 DIHED = 76214.6680 1-4 NB = 25232.3207 1-4 EEL = 341290.8490 VDWAALS = 231002.7489 EELEC = -2881079.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 83020.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644383.3420 EKtot = 487884.2122 EPtot = -2132267.5542 BOND = 20264.3202 ANGLE = 54449.6383 DIHED = 76326.8066 1-4 NB = 25380.4877 1-4 EEL = 341396.5036 VDWAALS = 231603.3772 EELEC = -2881688.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 83021.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644376.5398 EKtot = 486961.4738 EPtot = -2131338.0136 BOND = 20676.4223 ANGLE = 54264.1711 DIHED = 76310.0952 1-4 NB = 25320.6312 1-4 EEL = 341408.5257 VDWAALS = 230226.3163 EELEC = -2879544.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 83022.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644381.0355 EKtot = 487244.6995 EPtot = -2131625.7350 BOND = 20463.9507 ANGLE = 54289.2721 DIHED = 76267.9266 1-4 NB = 25254.5590 1-4 EEL = 341411.7716 VDWAALS = 229713.9379 EELEC = -2879027.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 83023.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644377.1704 EKtot = 487892.2386 EPtot = -2132269.4090 BOND = 20568.8509 ANGLE = 54237.7158 DIHED = 76262.1908 1-4 NB = 25383.5109 1-4 EEL = 341256.3251 VDWAALS = 230357.6684 EELEC = -2880335.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 83024.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644369.7263 EKtot = 487239.4810 EPtot = -2131609.2073 BOND = 20428.6340 ANGLE = 54380.7386 DIHED = 76194.7035 1-4 NB = 25360.2304 1-4 EEL = 341605.2525 VDWAALS = 230069.8950 EELEC = -2879648.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 83025.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644379.7793 EKtot = 488219.7989 EPtot = -2132599.5782 BOND = 20479.1006 ANGLE = 54322.3769 DIHED = 76228.6837 1-4 NB = 25231.4176 1-4 EEL = 341423.7063 VDWAALS = 231653.3639 EELEC = -2881938.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 83026.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644379.9476 EKtot = 487993.4370 EPtot = -2132373.3846 BOND = 20514.7752 ANGLE = 54345.6477 DIHED = 76348.9520 1-4 NB = 25103.0092 1-4 EEL = 341144.9865 VDWAALS = 229806.8608 EELEC = -2879637.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 83027.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644373.6799 EKtot = 487378.5190 EPtot = -2131752.1989 BOND = 20440.7349 ANGLE = 54327.1155 DIHED = 76264.4389 1-4 NB = 25311.3505 1-4 EEL = 341330.7539 VDWAALS = 230484.6184 EELEC = -2879911.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 83028.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644376.4195 EKtot = 488215.5332 EPtot = -2132591.9526 BOND = 20542.7143 ANGLE = 54452.9914 DIHED = 76199.2045 1-4 NB = 25378.4571 1-4 EEL = 341432.9236 VDWAALS = 232117.0304 EELEC = -2882715.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 83029.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644372.7729 EKtot = 487915.3610 EPtot = -2132288.1339 BOND = 20546.7197 ANGLE = 54378.4294 DIHED = 76236.0632 1-4 NB = 25265.2781 1-4 EEL = 341347.2304 VDWAALS = 230196.9189 EELEC = -2880258.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 83030.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644377.8884 EKtot = 487514.5474 EPtot = -2131892.4357 BOND = 20524.4759 ANGLE = 54388.2357 DIHED = 76270.5593 1-4 NB = 25123.1258 1-4 EEL = 341198.7804 VDWAALS = 231630.1822 EELEC = -2881027.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 83031.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644379.3205 EKtot = 487836.3726 EPtot = -2132215.6930 BOND = 20623.0142 ANGLE = 54452.1834 DIHED = 76299.7143 1-4 NB = 25266.4375 1-4 EEL = 341184.8786 VDWAALS = 230448.6650 EELEC = -2880490.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 83032.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644377.0840 EKtot = 488070.8727 EPtot = -2132447.9567 BOND = 20714.7327 ANGLE = 54169.9328 DIHED = 76409.9786 1-4 NB = 25290.3831 1-4 EEL = 341455.5179 VDWAALS = 230718.0317 EELEC = -2881206.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 83033.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644381.1540 EKtot = 488001.7641 EPtot = -2132382.9182 BOND = 20475.2433 ANGLE = 54414.2408 DIHED = 76327.6649 1-4 NB = 25212.3891 1-4 EEL = 340949.6250 VDWAALS = 229777.7343 EELEC = -2879539.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 83034.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644375.5473 EKtot = 488170.4285 EPtot = -2132545.9757 BOND = 20674.5776 ANGLE = 54308.0149 DIHED = 76225.2486 1-4 NB = 25264.2048 1-4 EEL = 341235.4935 VDWAALS = 230831.9329 EELEC = -2881085.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 83035.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644379.4735 EKtot = 488029.7951 EPtot = -2132409.2686 BOND = 20286.7328 ANGLE = 54326.1574 DIHED = 76297.5865 1-4 NB = 25266.0139 1-4 EEL = 341192.9739 VDWAALS = 230819.9724 EELEC = -2880598.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 83036.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644385.9046 EKtot = 488658.6109 EPtot = -2133044.5155 BOND = 20325.2449 ANGLE = 54089.8927 DIHED = 76180.3240 1-4 NB = 25331.0616 1-4 EEL = 341155.6533 VDWAALS = 231466.5281 EELEC = -2881593.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 83037.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644378.9230 EKtot = 487451.5031 EPtot = -2131830.4261 BOND = 20442.2980 ANGLE = 54400.7192 DIHED = 76129.5024 1-4 NB = 25245.3722 1-4 EEL = 341378.7810 VDWAALS = 230173.4741 EELEC = -2879600.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 83038.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644379.6171 EKtot = 487507.4390 EPtot = -2131887.0561 BOND = 20579.7142 ANGLE = 54534.7708 DIHED = 76247.8216 1-4 NB = 25317.2574 1-4 EEL = 341206.2688 VDWAALS = 230990.2180 EELEC = -2880763.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 83039.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644376.6566 EKtot = 487784.4032 EPtot = -2132161.0598 BOND = 20531.2350 ANGLE = 54272.0068 DIHED = 76235.9340 1-4 NB = 25330.1794 1-4 EEL = 341362.6472 VDWAALS = 230406.1781 EELEC = -2880299.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 83040.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644385.6173 EKtot = 488277.8577 EPtot = -2132663.4751 BOND = 20469.9046 ANGLE = 54350.7530 DIHED = 76070.4171 1-4 NB = 25346.2688 1-4 EEL = 341069.4423 VDWAALS = 229549.4234 EELEC = -2879519.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 83041.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644373.1892 EKtot = 487493.0371 EPtot = -2131866.2263 BOND = 20605.0522 ANGLE = 54498.1049 DIHED = 76359.8633 1-4 NB = 25264.9438 1-4 EEL = 341383.9063 VDWAALS = 230791.2966 EELEC = -2880769.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 83042.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644380.7708 EKtot = 487925.3909 EPtot = -2132306.1617 BOND = 20349.4207 ANGLE = 54363.5472 DIHED = 76198.7864 1-4 NB = 25332.0607 1-4 EEL = 341331.5567 VDWAALS = 230210.8879 EELEC = -2880092.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 83043.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644380.3778 EKtot = 487971.5591 EPtot = -2132351.9368 BOND = 20358.6586 ANGLE = 54138.0414 DIHED = 76267.3465 1-4 NB = 25282.8979 1-4 EEL = 341511.9101 VDWAALS = 231029.6115 EELEC = -2880940.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 83044.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644377.3855 EKtot = 486877.3667 EPtot = -2131254.7522 BOND = 20635.4669 ANGLE = 54432.9773 DIHED = 76326.0290 1-4 NB = 25312.3479 1-4 EEL = 341266.1530 VDWAALS = 230949.0320 EELEC = -2880176.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 83045.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644377.8132 EKtot = 488095.7044 EPtot = -2132473.5176 BOND = 20540.7423 ANGLE = 54533.3582 DIHED = 76083.3032 1-4 NB = 25168.4136 1-4 EEL = 341297.9057 VDWAALS = 231683.0441 EELEC = -2881780.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 83046.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644379.6015 EKtot = 488591.2556 EPtot = -2132970.8572 BOND = 20604.2801 ANGLE = 54240.0661 DIHED = 76044.4222 1-4 NB = 25223.3683 1-4 EEL = 341026.7532 VDWAALS = 229863.8742 EELEC = -2879973.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 83047.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644380.4963 EKtot = 487841.7674 EPtot = -2132222.2638 BOND = 20673.9256 ANGLE = 54539.8693 DIHED = 76242.8720 1-4 NB = 25111.7150 1-4 EEL = 341338.0544 VDWAALS = 231079.1400 EELEC = -2881207.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 83048.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644372.2465 EKtot = 487496.5478 EPtot = -2131868.7944 BOND = 20421.5074 ANGLE = 54668.6740 DIHED = 76379.3689 1-4 NB = 25250.6343 1-4 EEL = 341322.3146 VDWAALS = 229151.7186 EELEC = -2879063.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 83049.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644379.6293 EKtot = 487855.5005 EPtot = -2132235.1298 BOND = 20585.5690 ANGLE = 54465.4107 DIHED = 76207.2505 1-4 NB = 25331.1250 1-4 EEL = 341263.4248 VDWAALS = 231962.3043 EELEC = -2882050.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 83050.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644375.4953 EKtot = 487595.2613 EPtot = -2131970.7567 BOND = 20643.1040 ANGLE = 54570.2968 DIHED = 76328.3383 1-4 NB = 25326.2949 1-4 EEL = 341346.4081 VDWAALS = 231104.4153 EELEC = -2881289.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 83051.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644382.4251 EKtot = 488278.2719 EPtot = -2132660.6970 BOND = 20410.3721 ANGLE = 54407.6602 DIHED = 76353.0744 1-4 NB = 25269.2568 1-4 EEL = 341115.1481 VDWAALS = 230840.1262 EELEC = -2881056.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 83052.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644371.3706 EKtot = 487361.3196 EPtot = -2131732.6902 BOND = 20811.5718 ANGLE = 54688.4583 DIHED = 76026.7434 1-4 NB = 25171.7851 1-4 EEL = 341147.7117 VDWAALS = 229724.1717 EELEC = -2879303.1322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 83053.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644376.8886 EKtot = 487606.4322 EPtot = -2131983.3208 BOND = 20584.5535 ANGLE = 54413.9368 DIHED = 76301.3457 1-4 NB = 25135.8613 1-4 EEL = 341076.7988 VDWAALS = 230276.9498 EELEC = -2879772.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 83054.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644375.4451 EKtot = 487789.0982 EPtot = -2132164.5433 BOND = 20250.7297 ANGLE = 54568.6105 DIHED = 76177.4038 1-4 NB = 25191.6657 1-4 EEL = 341049.3251 VDWAALS = 230106.3758 EELEC = -2879508.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 83055.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644369.7866 EKtot = 487253.1676 EPtot = -2131622.9543 BOND = 20471.5489 ANGLE = 54558.8320 DIHED = 76103.9156 1-4 NB = 25255.7605 1-4 EEL = 341205.3072 VDWAALS = 230917.1454 EELEC = -2880135.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 83056.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644371.2061 EKtot = 487762.1055 EPtot = -2132133.3115 BOND = 20713.4141 ANGLE = 54357.7772 DIHED = 76026.0382 1-4 NB = 25260.3670 1-4 EEL = 341448.2348 VDWAALS = 230478.6263 EELEC = -2880417.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 83057.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644370.2592 EKtot = 487618.9297 EPtot = -2131989.1889 BOND = 20608.9246 ANGLE = 54183.7730 DIHED = 76391.8285 1-4 NB = 25341.1947 1-4 EEL = 341354.6548 VDWAALS = 230237.7838 EELEC = -2880107.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 83058.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644375.6227 EKtot = 488067.4361 EPtot = -2132443.0588 BOND = 20350.9822 ANGLE = 54034.8412 DIHED = 76291.1544 1-4 NB = 25302.6354 1-4 EEL = 341315.9354 VDWAALS = 229845.5181 EELEC = -2879584.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 83059.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644378.8930 EKtot = 487739.5812 EPtot = -2132118.4743 BOND = 20668.0664 ANGLE = 54426.3636 DIHED = 76296.5158 1-4 NB = 25176.0165 1-4 EEL = 341029.9686 VDWAALS = 230263.8417 EELEC = -2879979.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 83060.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644378.5200 EKtot = 487532.3696 EPtot = -2131910.8896 BOND = 20317.0579 ANGLE = 54477.7141 DIHED = 76366.3311 1-4 NB = 25300.2857 1-4 EEL = 341119.7781 VDWAALS = 231158.0587 EELEC = -2880650.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 83061.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644376.7295 EKtot = 488190.9437 EPtot = -2132567.6733 BOND = 20658.2222 ANGLE = 54352.3208 DIHED = 76058.6463 1-4 NB = 25171.7322 1-4 EEL = 341275.7052 VDWAALS = 230801.6444 EELEC = -2880885.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 83062.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644382.7974 EKtot = 487752.2668 EPtot = -2132135.0642 BOND = 20440.8246 ANGLE = 54490.8367 DIHED = 76100.5460 1-4 NB = 25333.2366 1-4 EEL = 341300.3083 VDWAALS = 231038.4174 EELEC = -2880839.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 83063.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644376.8009 EKtot = 488449.1487 EPtot = -2132825.9496 BOND = 20474.9562 ANGLE = 54410.0289 DIHED = 76128.0824 1-4 NB = 25245.4564 1-4 EEL = 341442.8617 VDWAALS = 229427.3944 EELEC = -2879954.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 83064.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644376.6693 EKtot = 487920.7156 EPtot = -2132297.3849 BOND = 20337.6144 ANGLE = 54139.0139 DIHED = 76085.7272 1-4 NB = 25211.7951 1-4 EEL = 341446.5479 VDWAALS = 231874.5200 EELEC = -2881392.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 83065.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644374.3968 EKtot = 487465.6236 EPtot = -2131840.0204 BOND = 20530.2187 ANGLE = 54312.6885 DIHED = 76261.8874 1-4 NB = 25295.1083 1-4 EEL = 341229.9275 VDWAALS = 230765.5451 EELEC = -2880235.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 83066.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644374.8911 EKtot = 487324.4778 EPtot = -2131699.3689 BOND = 20444.4435 ANGLE = 54199.6078 DIHED = 76148.3990 1-4 NB = 25287.8485 1-4 EEL = 341461.5491 VDWAALS = 231543.4406 EELEC = -2880784.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 83067.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644369.1099 EKtot = 488064.5199 EPtot = -2132433.6297 BOND = 20376.7954 ANGLE = 54643.6814 DIHED = 76167.3205 1-4 NB = 25187.3591 1-4 EEL = 341093.7302 VDWAALS = 230906.2227 EELEC = -2880808.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 83068.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644369.1447 EKtot = 487583.2756 EPtot = -2131952.4204 BOND = 20633.8834 ANGLE = 54269.9005 DIHED = 76164.5014 1-4 NB = 25177.9257 1-4 EEL = 341131.4568 VDWAALS = 230688.3539 EELEC = -2880018.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 83069.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644378.9614 EKtot = 487369.3332 EPtot = -2131748.2946 BOND = 20466.9839 ANGLE = 54223.9835 DIHED = 76191.0574 1-4 NB = 25332.1937 1-4 EEL = 341553.6875 VDWAALS = 230279.2517 EELEC = -2879795.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 83070.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644375.3304 EKtot = 487068.0234 EPtot = -2131443.3538 BOND = 20423.7474 ANGLE = 54431.9565 DIHED = 76339.5437 1-4 NB = 25341.3226 1-4 EEL = 341233.7600 VDWAALS = 231072.5017 EELEC = -2880286.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 83071.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644375.4142 EKtot = 488094.6306 EPtot = -2132470.0448 BOND = 20446.9723 ANGLE = 54640.4660 DIHED = 76174.9267 1-4 NB = 25274.6310 1-4 EEL = 341525.9672 VDWAALS = 230551.8690 EELEC = -2881084.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 83072.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644379.1599 EKtot = 487995.6420 EPtot = -2132374.8018 BOND = 20349.5221 ANGLE = 54293.5534 DIHED = 76178.7356 1-4 NB = 25398.1163 1-4 EEL = 341546.4555 VDWAALS = 229658.0677 EELEC = -2879799.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 83073.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644374.0559 EKtot = 487972.8866 EPtot = -2132346.9425 BOND = 20403.6259 ANGLE = 54363.0443 DIHED = 76243.6033 1-4 NB = 25200.7392 1-4 EEL = 341325.8130 VDWAALS = 232171.9719 EELEC = -2882055.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 83074.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644369.3762 EKtot = 487951.8854 EPtot = -2132321.2616 BOND = 20374.7466 ANGLE = 54366.7206 DIHED = 76087.8825 1-4 NB = 25340.5419 1-4 EEL = 341036.6459 VDWAALS = 230596.4888 EELEC = -2880124.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 83075.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644377.0228 EKtot = 487047.0320 EPtot = -2131424.0548 BOND = 20346.5599 ANGLE = 54587.0283 DIHED = 76233.1011 1-4 NB = 25277.6761 1-4 EEL = 340996.1210 VDWAALS = 230592.6172 EELEC = -2879457.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 83076.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644375.1557 EKtot = 487806.9686 EPtot = -2132182.1243 BOND = 20399.7787 ANGLE = 54425.8335 DIHED = 76491.5765 1-4 NB = 25284.3487 1-4 EEL = 341328.2561 VDWAALS = 231196.8925 EELEC = -2881308.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 83077.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644382.3539 EKtot = 488444.8507 EPtot = -2132827.2046 BOND = 20481.9336 ANGLE = 54343.9323 DIHED = 76417.5529 1-4 NB = 25336.4192 1-4 EEL = 341477.0645 VDWAALS = 230599.9117 EELEC = -2881484.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 83078.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644375.6557 EKtot = 487751.2283 EPtot = -2132126.8839 BOND = 20631.6901 ANGLE = 54770.6021 DIHED = 76344.4419 1-4 NB = 25251.4569 1-4 EEL = 341332.5375 VDWAALS = 231207.6632 EELEC = -2881665.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 83079.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644371.4210 EKtot = 488268.8332 EPtot = -2132640.2542 BOND = 20735.3720 ANGLE = 54289.3976 DIHED = 76207.4633 1-4 NB = 25316.8444 1-4 EEL = 341190.6628 VDWAALS = 231943.4329 EELEC = -2882323.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 83080.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644371.9810 EKtot = 488051.5578 EPtot = -2132423.5389 BOND = 20234.5007 ANGLE = 54644.5581 DIHED = 76249.4288 1-4 NB = 25272.4054 1-4 EEL = 341186.7329 VDWAALS = 229888.3582 EELEC = -2879899.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 83081.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644375.5916 EKtot = 488662.3997 EPtot = -2133037.9912 BOND = 20482.1618 ANGLE = 54609.1538 DIHED = 76258.6152 1-4 NB = 25237.0941 1-4 EEL = 341055.7115 VDWAALS = 230322.8896 EELEC = -2881003.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 83082.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644376.4654 EKtot = 488331.5097 EPtot = -2132707.9751 BOND = 20245.3144 ANGLE = 54378.1689 DIHED = 76079.0343 1-4 NB = 25274.8226 1-4 EEL = 341155.6963 VDWAALS = 231260.0475 EELEC = -2881101.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 83083.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644375.1230 EKtot = 487137.2296 EPtot = -2131512.3526 BOND = 20467.8297 ANGLE = 54518.6304 DIHED = 76204.5579 1-4 NB = 25210.8196 1-4 EEL = 341032.2220 VDWAALS = 230480.0421 EELEC = -2879426.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 83084.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644373.5921 EKtot = 487399.3787 EPtot = -2131772.9708 BOND = 20394.0181 ANGLE = 54625.8213 DIHED = 76396.5224 1-4 NB = 25208.1492 1-4 EEL = 341171.0535 VDWAALS = 230074.1957 EELEC = -2879642.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 83085.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644378.4356 EKtot = 488117.6547 EPtot = -2132496.0903 BOND = 20414.0092 ANGLE = 54516.8468 DIHED = 76232.5638 1-4 NB = 25236.6980 1-4 EEL = 341580.3672 VDWAALS = 228997.0027 EELEC = -2879473.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 83086.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -1644373.9404 EKtot = 488881.8733 EPtot = -2133255.8137 BOND = 20540.2244 ANGLE = 54341.5266 DIHED = 76168.8178 1-4 NB = 25161.4132 1-4 EEL = 341107.5073 VDWAALS = 231617.7031 EELEC = -2882193.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 83087.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644387.4553 EKtot = 488679.7748 EPtot = -2133067.2301 BOND = 20319.7154 ANGLE = 54436.6315 DIHED = 76305.3532 1-4 NB = 25231.7925 1-4 EEL = 341193.7676 VDWAALS = 230399.1814 EELEC = -2880953.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 83088.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644376.1232 EKtot = 487674.8655 EPtot = -2132050.9887 BOND = 20514.8862 ANGLE = 54091.2841 DIHED = 76220.5273 1-4 NB = 25385.0430 1-4 EEL = 341505.2393 VDWAALS = 230999.0072 EELEC = -2880766.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 83089.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644375.5273 EKtot = 487920.8036 EPtot = -2132296.3309 BOND = 20259.1440 ANGLE = 54484.5887 DIHED = 76145.4106 1-4 NB = 25220.7051 1-4 EEL = 341264.1412 VDWAALS = 231296.3357 EELEC = -2880966.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 83090.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644372.5885 EKtot = 488117.6292 EPtot = -2132490.2177 BOND = 20342.7075 ANGLE = 54447.0072 DIHED = 76251.8981 1-4 NB = 25273.1517 1-4 EEL = 341259.5230 VDWAALS = 232465.2117 EELEC = -2882529.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 83091.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644371.1775 EKtot = 487769.0600 EPtot = -2132140.2375 BOND = 20449.3352 ANGLE = 54266.7913 DIHED = 76172.3139 1-4 NB = 25253.1811 1-4 EEL = 341550.5957 VDWAALS = 231058.5034 EELEC = -2880890.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 83092.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644371.0408 EKtot = 487886.9702 EPtot = -2132258.0110 BOND = 20358.1867 ANGLE = 54223.6545 DIHED = 76209.3459 1-4 NB = 25286.0925 1-4 EEL = 341233.9047 VDWAALS = 230037.7678 EELEC = -2879606.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 83093.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644370.7228 EKtot = 487729.3237 EPtot = -2132100.0465 BOND = 20438.1732 ANGLE = 54378.0071 DIHED = 76256.9515 1-4 NB = 25351.8315 1-4 EEL = 341207.5703 VDWAALS = 230114.6231 EELEC = -2879847.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 83094.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644376.8307 EKtot = 487689.6563 EPtot = -2132066.4870 BOND = 20430.2577 ANGLE = 54033.1430 DIHED = 76265.9657 1-4 NB = 25275.8715 1-4 EEL = 341263.2533 VDWAALS = 230606.0008 EELEC = -2879940.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 83095.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644376.0909 EKtot = 487159.4523 EPtot = -2131535.5433 BOND = 20404.8017 ANGLE = 54418.9582 DIHED = 76311.4967 1-4 NB = 25308.8648 1-4 EEL = 341321.1530 VDWAALS = 230649.5387 EELEC = -2879950.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 83096.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644383.0849 EKtot = 488219.0320 EPtot = -2132602.1169 BOND = 20568.7864 ANGLE = 54483.0014 DIHED = 76265.4797 1-4 NB = 25177.0645 1-4 EEL = 341162.1231 VDWAALS = 230727.2841 EELEC = -2880985.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 83097.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644376.3365 EKtot = 488058.4083 EPtot = -2132434.7448 BOND = 20514.3513 ANGLE = 54074.8036 DIHED = 76341.9013 1-4 NB = 25221.5147 1-4 EEL = 341255.9279 VDWAALS = 230013.5413 EELEC = -2879856.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 83098.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644376.6804 EKtot = 488056.0849 EPtot = -2132432.7654 BOND = 20366.9342 ANGLE = 54231.6056 DIHED = 76358.3395 1-4 NB = 25178.0772 1-4 EEL = 341253.9817 VDWAALS = 229880.7250 EELEC = -2879702.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 83099.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644371.9571 EKtot = 487653.9624 EPtot = -2132025.9195 BOND = 20367.6852 ANGLE = 54505.1442 DIHED = 76144.1777 1-4 NB = 25286.6953 1-4 EEL = 341398.5590 VDWAALS = 229730.7689 EELEC = -2879458.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 83100.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644377.2242 EKtot = 488310.2357 EPtot = -2132687.4599 BOND = 20325.8796 ANGLE = 54222.8906 DIHED = 76174.8419 1-4 NB = 25289.5258 1-4 EEL = 341169.0538 VDWAALS = 229657.7763 EELEC = -2879527.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 83101.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644371.2354 EKtot = 487330.6798 EPtot = -2131701.9152 BOND = 20563.1413 ANGLE = 54243.9988 DIHED = 76131.1256 1-4 NB = 25216.9993 1-4 EEL = 341236.3718 VDWAALS = 230272.6855 EELEC = -2879366.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 83102.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644367.5203 EKtot = 487768.8362 EPtot = -2132136.3565 BOND = 20417.2057 ANGLE = 54296.1039 DIHED = 76154.5536 1-4 NB = 25256.3105 1-4 EEL = 341440.0938 VDWAALS = 231072.8487 EELEC = -2880773.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 83103.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644370.7396 EKtot = 487085.3097 EPtot = -2131456.0493 BOND = 20503.4813 ANGLE = 54254.6299 DIHED = 76155.6583 1-4 NB = 25201.1173 1-4 EEL = 341235.3409 VDWAALS = 231153.2502 EELEC = -2879959.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 83104.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644375.5913 EKtot = 487617.6693 EPtot = -2131993.2606 BOND = 20409.1672 ANGLE = 54068.6668 DIHED = 76343.5751 1-4 NB = 25272.2019 1-4 EEL = 341443.2859 VDWAALS = 231506.0166 EELEC = -2881036.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 83105.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644375.6194 EKtot = 487720.9947 EPtot = -2132096.6142 BOND = 20235.7467 ANGLE = 54531.8257 DIHED = 76152.9258 1-4 NB = 25283.9488 1-4 EEL = 341239.5175 VDWAALS = 231240.0687 EELEC = -2880780.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 83106.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644381.8383 EKtot = 488374.4231 EPtot = -2132756.2614 BOND = 20715.6639 ANGLE = 53977.0302 DIHED = 76266.3439 1-4 NB = 25304.7770 1-4 EEL = 341192.3487 VDWAALS = 230578.8556 EELEC = -2880791.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 83107.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644374.5015 EKtot = 487659.3118 EPtot = -2132033.8132 BOND = 20556.6288 ANGLE = 54529.5139 DIHED = 76366.4674 1-4 NB = 25150.8634 1-4 EEL = 340893.3657 VDWAALS = 229970.8154 EELEC = -2879501.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 83108.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644375.5454 EKtot = 487863.2789 EPtot = -2132238.8243 BOND = 20439.3200 ANGLE = 54235.1233 DIHED = 76227.4763 1-4 NB = 25337.9925 1-4 EEL = 341348.3864 VDWAALS = 230096.1640 EELEC = -2879923.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 83109.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644368.2370 EKtot = 487696.4174 EPtot = -2132064.6544 BOND = 20479.5276 ANGLE = 54566.9894 DIHED = 76192.8557 1-4 NB = 25201.4064 1-4 EEL = 341201.9840 VDWAALS = 232080.9781 EELEC = -2881788.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 83110.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644368.7210 EKtot = 487572.2979 EPtot = -2131941.0188 BOND = 20462.4112 ANGLE = 54482.4078 DIHED = 76208.1906 1-4 NB = 25240.8101 1-4 EEL = 340943.3803 VDWAALS = 229897.9991 EELEC = -2879176.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 83111.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644374.5355 EKtot = 488519.4981 EPtot = -2132894.0336 BOND = 20440.0543 ANGLE = 53979.7025 DIHED = 76284.8084 1-4 NB = 25386.2741 1-4 EEL = 341146.1664 VDWAALS = 230533.8515 EELEC = -2880664.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 83112.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644371.8190 EKtot = 487999.3802 EPtot = -2132371.1992 BOND = 20356.4606 ANGLE = 54446.7932 DIHED = 76305.3843 1-4 NB = 25334.8847 1-4 EEL = 341033.7906 VDWAALS = 231224.9372 EELEC = -2881073.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 83113.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644371.0110 EKtot = 488402.5218 EPtot = -2132773.5328 BOND = 20449.4204 ANGLE = 54379.6933 DIHED = 76102.0851 1-4 NB = 25248.6413 1-4 EEL = 341187.5494 VDWAALS = 229881.0023 EELEC = -2880021.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 83114.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644375.5821 EKtot = 487603.5785 EPtot = -2131979.1607 BOND = 20391.5355 ANGLE = 54408.5355 DIHED = 76218.9363 1-4 NB = 25199.6202 1-4 EEL = 341201.2125 VDWAALS = 231131.6074 EELEC = -2880530.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 83115.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644374.5622 EKtot = 487779.7834 EPtot = -2132154.3456 BOND = 20442.1444 ANGLE = 54643.2515 DIHED = 76294.1924 1-4 NB = 25217.0042 1-4 EEL = 341118.3120 VDWAALS = 229697.0557 EELEC = -2879566.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 83116.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644374.4121 EKtot = 487642.5039 EPtot = -2132016.9160 BOND = 20398.4920 ANGLE = 54507.2637 DIHED = 76218.1415 1-4 NB = 25210.9024 1-4 EEL = 341184.7379 VDWAALS = 231014.5603 EELEC = -2880551.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 83117.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644370.2540 EKtot = 487158.9820 EPtot = -2131529.2360 BOND = 20539.6148 ANGLE = 54468.9904 DIHED = 76253.5532 1-4 NB = 25253.0980 1-4 EEL = 341201.0882 VDWAALS = 230830.3548 EELEC = -2880075.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 83118.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644376.3749 EKtot = 488282.4314 EPtot = -2132658.8063 BOND = 20603.6857 ANGLE = 54191.8669 DIHED = 76133.8602 1-4 NB = 25283.0396 1-4 EEL = 341120.9557 VDWAALS = 230890.3467 EELEC = -2880882.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 83119.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644375.0632 EKtot = 486925.5935 EPtot = -2131300.6567 BOND = 20527.2655 ANGLE = 54304.2875 DIHED = 76127.3157 1-4 NB = 25231.6782 1-4 EEL = 341256.5494 VDWAALS = 229439.9318 EELEC = -2878187.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 83120.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644378.3886 EKtot = 487601.3328 EPtot = -2131979.7214 BOND = 20544.2343 ANGLE = 53990.1270 DIHED = 76284.7948 1-4 NB = 25211.2742 1-4 EEL = 341226.7097 VDWAALS = 230835.7344 EELEC = -2880072.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 83121.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644375.4255 EKtot = 487470.5542 EPtot = -2131845.9797 BOND = 20460.5198 ANGLE = 54041.1790 DIHED = 76321.3074 1-4 NB = 25231.4203 1-4 EEL = 341440.8343 VDWAALS = 229448.8347 EELEC = -2878790.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 83122.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644374.4007 EKtot = 487929.0340 EPtot = -2132303.4347 BOND = 20583.9775 ANGLE = 54022.7876 DIHED = 76290.1883 1-4 NB = 25260.4064 1-4 EEL = 341043.4281 VDWAALS = 230336.4870 EELEC = -2879840.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 83123.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644370.1828 EKtot = 487525.1380 EPtot = -2131895.3208 BOND = 20481.3584 ANGLE = 54372.0474 DIHED = 76169.8376 1-4 NB = 25387.4932 1-4 EEL = 341582.3649 VDWAALS = 229980.4836 EELEC = -2879868.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 83124.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644376.2306 EKtot = 488026.1864 EPtot = -2132402.4171 BOND = 20502.7895 ANGLE = 54429.7242 DIHED = 76340.4845 1-4 NB = 25244.3187 1-4 EEL = 341289.4255 VDWAALS = 230513.8011 EELEC = -2880722.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 83125.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644375.3529 EKtot = 487387.4675 EPtot = -2131762.8204 BOND = 20404.1966 ANGLE = 54341.1155 DIHED = 76221.1227 1-4 NB = 25292.8215 1-4 EEL = 341266.0373 VDWAALS = 229853.9040 EELEC = -2879142.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 83126.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644375.6970 EKtot = 487973.9932 EPtot = -2132349.6902 BOND = 20516.3569 ANGLE = 54192.9218 DIHED = 76390.3938 1-4 NB = 25258.8461 1-4 EEL = 341322.5143 VDWAALS = 230457.8273 EELEC = -2880488.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 83127.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644375.2015 EKtot = 487663.9900 EPtot = -2132039.1915 BOND = 20517.2424 ANGLE = 54363.1464 DIHED = 76209.0442 1-4 NB = 25237.1349 1-4 EEL = 341178.6135 VDWAALS = 230818.0051 EELEC = -2880362.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 83128.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644371.7479 EKtot = 487760.4634 EPtot = -2132132.2113 BOND = 20536.4100 ANGLE = 54331.1959 DIHED = 76246.7801 1-4 NB = 25388.6781 1-4 EEL = 341229.8822 VDWAALS = 231156.6973 EELEC = -2881021.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 83129.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644375.7744 EKtot = 487447.6775 EPtot = -2131823.4519 BOND = 20667.1003 ANGLE = 54283.5215 DIHED = 76288.7902 1-4 NB = 25143.0764 1-4 EEL = 341202.3705 VDWAALS = 231547.5424 EELEC = -2880955.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 83130.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644376.2695 EKtot = 487930.4792 EPtot = -2132306.7487 BOND = 20499.4273 ANGLE = 54151.1632 DIHED = 76151.7964 1-4 NB = 25258.4019 1-4 EEL = 341117.8091 VDWAALS = 230540.7322 EELEC = -2880026.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 83131.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644371.3946 EKtot = 487485.2113 EPtot = -2131856.6059 BOND = 20603.7429 ANGLE = 54232.5727 DIHED = 76147.0286 1-4 NB = 25283.4374 1-4 EEL = 341197.0999 VDWAALS = 230544.0101 EELEC = -2879864.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 83132.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644372.7362 EKtot = 487393.7465 EPtot = -2131766.4827 BOND = 20556.5020 ANGLE = 54069.0356 DIHED = 76083.4234 1-4 NB = 25334.1613 1-4 EEL = 341418.0164 VDWAALS = 230627.6064 EELEC = -2879855.2278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 83133.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644379.5359 EKtot = 488080.4199 EPtot = -2132459.9558 BOND = 20471.7551 ANGLE = 54213.3610 DIHED = 76286.2767 1-4 NB = 25181.1650 1-4 EEL = 341347.0679 VDWAALS = 231473.2411 EELEC = -2881432.8226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 83134.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644380.1055 EKtot = 487878.2961 EPtot = -2132258.4015 BOND = 20279.1698 ANGLE = 54236.5858 DIHED = 76194.5242 1-4 NB = 25300.2725 1-4 EEL = 341415.8424 VDWAALS = 230784.6785 EELEC = -2880469.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 83135.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644371.2248 EKtot = 487281.9807 EPtot = -2131653.2055 BOND = 20590.9579 ANGLE = 54435.8585 DIHED = 76259.6500 1-4 NB = 25102.9496 1-4 EEL = 341181.2612 VDWAALS = 230104.6293 EELEC = -2879328.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 83136.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644372.8951 EKtot = 488656.3159 EPtot = -2133029.2111 BOND = 20311.8702 ANGLE = 54350.4985 DIHED = 76115.2857 1-4 NB = 25421.7903 1-4 EEL = 341326.4199 VDWAALS = 230890.8977 EELEC = -2881445.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 83137.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644372.6147 EKtot = 488069.8402 EPtot = -2132442.4548 BOND = 20389.2549 ANGLE = 54423.2660 DIHED = 76392.2441 1-4 NB = 25433.9518 1-4 EEL = 341514.5476 VDWAALS = 230239.3869 EELEC = -2880835.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 83138.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644370.6924 EKtot = 487009.4123 EPtot = -2131380.1048 BOND = 20365.6490 ANGLE = 54343.3136 DIHED = 76308.0176 1-4 NB = 25356.2337 1-4 EEL = 341513.0248 VDWAALS = 230864.7329 EELEC = -2880131.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 83139.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644371.4547 EKtot = 487089.3203 EPtot = -2131460.7751 BOND = 20525.3640 ANGLE = 54507.3673 DIHED = 76281.5547 1-4 NB = 25303.2627 1-4 EEL = 341285.9472 VDWAALS = 230178.5516 EELEC = -2879542.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 83140.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644374.0560 EKtot = 487804.3111 EPtot = -2132178.3672 BOND = 20395.2187 ANGLE = 54409.9798 DIHED = 76174.7887 1-4 NB = 25262.7814 1-4 EEL = 341373.1615 VDWAALS = 231079.0915 EELEC = -2880873.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 83141.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644368.7025 EKtot = 488319.6188 EPtot = -2132688.3213 BOND = 20386.1769 ANGLE = 54412.6073 DIHED = 76210.6512 1-4 NB = 25232.1094 1-4 EEL = 341346.6721 VDWAALS = 230916.7908 EELEC = -2881193.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 83142.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644374.1575 EKtot = 488153.6254 EPtot = -2132527.7829 BOND = 20394.5022 ANGLE = 54355.9324 DIHED = 76240.4403 1-4 NB = 25160.8854 1-4 EEL = 341334.1439 VDWAALS = 230220.9952 EELEC = -2880234.6822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 83143.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644375.6271 EKtot = 487662.2029 EPtot = -2132037.8300 BOND = 20442.8820 ANGLE = 53940.0324 DIHED = 76111.2236 1-4 NB = 25171.0031 1-4 EEL = 341284.4772 VDWAALS = 230936.9479 EELEC = -2879924.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 83144.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644380.2082 EKtot = 488478.8956 EPtot = -2132859.1038 BOND = 20500.0757 ANGLE = 54036.8024 DIHED = 76263.1056 1-4 NB = 25292.5331 1-4 EEL = 341333.0134 VDWAALS = 229258.2634 EELEC = -2879542.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 83145.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644370.8045 EKtot = 487677.4360 EPtot = -2132048.2404 BOND = 20469.7063 ANGLE = 54194.6095 DIHED = 76391.7526 1-4 NB = 25170.8495 1-4 EEL = 341234.5202 VDWAALS = 230895.9279 EELEC = -2880405.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 83146.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644367.9218 EKtot = 487401.6619 EPtot = -2131769.5836 BOND = 20588.0006 ANGLE = 54077.4574 DIHED = 76422.3153 1-4 NB = 25359.4680 1-4 EEL = 341162.2286 VDWAALS = 230159.9178 EELEC = -2879538.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 83147.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644378.4906 EKtot = 487723.8756 EPtot = -2132102.3662 BOND = 20328.7629 ANGLE = 54116.4143 DIHED = 76474.8797 1-4 NB = 25329.8975 1-4 EEL = 341393.4525 VDWAALS = 231739.5662 EELEC = -2881485.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 83148.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644372.3666 EKtot = 487818.8415 EPtot = -2132191.2081 BOND = 20548.1281 ANGLE = 54077.8079 DIHED = 76224.5676 1-4 NB = 25416.3996 1-4 EEL = 341498.9608 VDWAALS = 230830.8188 EELEC = -2880787.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 83149.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644377.3005 EKtot = 487686.1686 EPtot = -2132063.4692 BOND = 20391.3324 ANGLE = 54324.8234 DIHED = 76121.6138 1-4 NB = 25478.7894 1-4 EEL = 341420.2474 VDWAALS = 230318.1077 EELEC = -2880118.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 83150.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644370.1451 EKtot = 488142.4420 EPtot = -2132512.5871 BOND = 20449.6789 ANGLE = 54448.6224 DIHED = 76085.4566 1-4 NB = 25201.9071 1-4 EEL = 341377.4403 VDWAALS = 231089.0250 EELEC = -2881164.7174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 83151.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644373.8171 EKtot = 487327.0571 EPtot = -2131700.8742 BOND = 20267.1350 ANGLE = 54462.6724 DIHED = 76105.7969 1-4 NB = 25289.4994 1-4 EEL = 341403.4278 VDWAALS = 231686.5023 EELEC = -2880915.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 83152.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644376.1596 EKtot = 487902.8871 EPtot = -2132279.0466 BOND = 20495.6393 ANGLE = 54469.9038 DIHED = 76171.6979 1-4 NB = 25307.4159 1-4 EEL = 341280.2967 VDWAALS = 231438.2274 EELEC = -2881442.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 83153.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644378.1886 EKtot = 488625.8313 EPtot = -2133004.0200 BOND = 20362.4017 ANGLE = 54296.1081 DIHED = 76148.6482 1-4 NB = 25276.7209 1-4 EEL = 341502.9128 VDWAALS = 231415.5468 EELEC = -2882006.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 83154.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644370.6083 EKtot = 487709.6074 EPtot = -2132080.2158 BOND = 20435.4772 ANGLE = 54374.9008 DIHED = 76258.1593 1-4 NB = 25300.7130 1-4 EEL = 341334.3318 VDWAALS = 231308.7675 EELEC = -2881092.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 83155.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644367.2786 EKtot = 487159.8122 EPtot = -2131527.0907 BOND = 20690.1782 ANGLE = 54330.6230 DIHED = 76214.2769 1-4 NB = 25319.1849 1-4 EEL = 341373.1830 VDWAALS = 229807.4191 EELEC = -2879261.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 83156.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644368.5175 EKtot = 487350.3292 EPtot = -2131718.8467 BOND = 20467.3666 ANGLE = 54549.7792 DIHED = 76358.5099 1-4 NB = 25193.8068 1-4 EEL = 340979.4478 VDWAALS = 230425.7199 EELEC = -2879693.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 83157.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644375.6699 EKtot = 487851.5568 EPtot = -2132227.2266 BOND = 20612.1271 ANGLE = 54216.3984 DIHED = 76127.9171 1-4 NB = 25266.4150 1-4 EEL = 341275.2318 VDWAALS = 229996.9200 EELEC = -2879722.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 83158.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644375.6874 EKtot = 487770.1589 EPtot = -2132145.8463 BOND = 20361.9900 ANGLE = 54138.6296 DIHED = 76200.3065 1-4 NB = 25324.0292 1-4 EEL = 341679.7069 VDWAALS = 228653.2457 EELEC = -2878503.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 83159.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644369.6264 EKtot = 488032.9257 EPtot = -2132402.5521 BOND = 20420.7827 ANGLE = 54260.8852 DIHED = 76192.9641 1-4 NB = 25283.2647 1-4 EEL = 341534.6304 VDWAALS = 231520.4118 EELEC = -2881615.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 83160.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644372.7331 EKtot = 487129.7620 EPtot = -2131502.4952 BOND = 20327.9848 ANGLE = 54025.9953 DIHED = 76137.0120 1-4 NB = 25328.7698 1-4 EEL = 341312.3505 VDWAALS = 230721.0392 EELEC = -2879355.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 83161.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644374.7346 EKtot = 487869.8886 EPtot = -2132244.6232 BOND = 20427.8898 ANGLE = 54291.8491 DIHED = 76273.2598 1-4 NB = 25246.7376 1-4 EEL = 341025.1822 VDWAALS = 231292.2735 EELEC = -2880801.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 83162.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644379.8042 EKtot = 487692.4022 EPtot = -2132072.2064 BOND = 20413.2770 ANGLE = 54111.2133 DIHED = 76232.7934 1-4 NB = 25341.4336 1-4 EEL = 341188.3544 VDWAALS = 230572.4894 EELEC = -2879931.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 83163.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644372.6825 EKtot = 487558.8916 EPtot = -2131931.5740 BOND = 20414.1453 ANGLE = 54351.3328 DIHED = 76166.8182 1-4 NB = 25248.4979 1-4 EEL = 341099.0956 VDWAALS = 231015.4636 EELEC = -2880226.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 83164.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644379.6255 EKtot = 488296.4977 EPtot = -2132676.1231 BOND = 20315.4934 ANGLE = 54356.0233 DIHED = 76217.6669 1-4 NB = 25341.5578 1-4 EEL = 341176.6299 VDWAALS = 230879.2048 EELEC = -2880962.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 83165.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644378.0743 EKtot = 488082.7552 EPtot = -2132460.8295 BOND = 20438.8345 ANGLE = 54217.6929 DIHED = 76181.1344 1-4 NB = 25277.3355 1-4 EEL = 341019.8145 VDWAALS = 232387.9680 EELEC = -2881983.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 83166.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644380.7399 EKtot = 487798.4984 EPtot = -2132179.2384 BOND = 20577.0633 ANGLE = 54219.8074 DIHED = 76397.6427 1-4 NB = 25184.6506 1-4 EEL = 341130.6492 VDWAALS = 232387.5213 EELEC = -2882076.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 83167.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644372.4031 EKtot = 487115.4063 EPtot = -2131487.8094 BOND = 20603.4370 ANGLE = 54422.2176 DIHED = 76318.7147 1-4 NB = 25189.1912 1-4 EEL = 341184.9700 VDWAALS = 232034.9547 EELEC = -2881241.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 83168.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644370.5420 EKtot = 487294.9017 EPtot = -2131665.4436 BOND = 20514.8323 ANGLE = 54558.7328 DIHED = 76346.8590 1-4 NB = 25202.5971 1-4 EEL = 341175.6342 VDWAALS = 230021.2079 EELEC = -2879485.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 83169.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644381.0527 EKtot = 487482.5133 EPtot = -2131863.5660 BOND = 20435.8767 ANGLE = 54213.2385 DIHED = 76121.3687 1-4 NB = 25473.0993 1-4 EEL = 341305.1517 VDWAALS = 230969.9643 EELEC = -2880382.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 83170.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644378.3737 EKtot = 488098.2441 EPtot = -2132476.6178 BOND = 20693.6905 ANGLE = 54362.4804 DIHED = 76154.7278 1-4 NB = 25170.9406 1-4 EEL = 341319.5002 VDWAALS = 230854.3668 EELEC = -2881032.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 83171.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644371.2329 EKtot = 487654.9936 EPtot = -2132026.2265 BOND = 20580.8516 ANGLE = 54526.8247 DIHED = 76251.6058 1-4 NB = 25266.6020 1-4 EEL = 341131.8751 VDWAALS = 230741.3768 EELEC = -2880525.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 83172.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644377.2531 EKtot = 487794.3379 EPtot = -2132171.5910 BOND = 20576.2056 ANGLE = 54334.4684 DIHED = 76087.6750 1-4 NB = 25258.0615 1-4 EEL = 341311.9411 VDWAALS = 231240.1235 EELEC = -2880980.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 83173.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644373.6010 EKtot = 486903.9797 EPtot = -2131277.5807 BOND = 20609.5522 ANGLE = 54401.0731 DIHED = 76271.6141 1-4 NB = 25359.2174 1-4 EEL = 341197.6340 VDWAALS = 230798.1719 EELEC = -2879914.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 83174.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644372.1344 EKtot = 487928.6633 EPtot = -2132300.7977 BOND = 20707.0364 ANGLE = 54321.2638 DIHED = 76347.7478 1-4 NB = 25162.0075 1-4 EEL = 341286.1512 VDWAALS = 231005.9549 EELEC = -2881130.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 83175.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644376.0575 EKtot = 488345.4312 EPtot = -2132721.4887 BOND = 20456.1764 ANGLE = 54625.2578 DIHED = 76256.3826 1-4 NB = 25282.7787 1-4 EEL = 340914.9083 VDWAALS = 230520.8717 EELEC = -2880777.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 83176.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644376.7403 EKtot = 487759.3912 EPtot = -2132136.1315 BOND = 20528.6117 ANGLE = 54620.9785 DIHED = 76302.7832 1-4 NB = 25282.6436 1-4 EEL = 340846.8225 VDWAALS = 230687.9938 EELEC = -2880405.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 83177.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644375.7680 EKtot = 487823.8001 EPtot = -2132199.5681 BOND = 20525.0076 ANGLE = 54637.7238 DIHED = 76130.4639 1-4 NB = 25257.9953 1-4 EEL = 341126.0735 VDWAALS = 230941.2930 EELEC = -2880818.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 83178.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644378.5503 EKtot = 487947.6791 EPtot = -2132326.2294 BOND = 20519.0401 ANGLE = 54042.7832 DIHED = 76248.4234 1-4 NB = 25278.6788 1-4 EEL = 341306.7037 VDWAALS = 231903.9449 EELEC = -2881625.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 83179.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644377.5770 EKtot = 488040.7249 EPtot = -2132418.3020 BOND = 20254.6687 ANGLE = 54372.7036 DIHED = 76134.6373 1-4 NB = 25240.6201 1-4 EEL = 341070.9942 VDWAALS = 230843.6582 EELEC = -2880335.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 83180.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644373.9471 EKtot = 487502.8212 EPtot = -2131876.7683 BOND = 20585.0469 ANGLE = 54330.8314 DIHED = 76320.0571 1-4 NB = 25134.8638 1-4 EEL = 340678.0016 VDWAALS = 230724.8080 EELEC = -2879650.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 83181.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644374.5099 EKtot = 488413.6342 EPtot = -2132788.1441 BOND = 20460.4509 ANGLE = 54198.1831 DIHED = 76086.0974 1-4 NB = 25290.9024 1-4 EEL = 341301.7238 VDWAALS = 230174.1753 EELEC = -2880299.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 83182.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644371.5868 EKtot = 487148.5318 EPtot = -2131520.1186 BOND = 20365.3624 ANGLE = 54480.7213 DIHED = 76212.1123 1-4 NB = 25274.2583 1-4 EEL = 341083.1938 VDWAALS = 231814.1809 EELEC = -2880749.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 83183.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644380.2507 EKtot = 488038.7870 EPtot = -2132419.0378 BOND = 20331.2296 ANGLE = 54049.1609 DIHED = 76178.7796 1-4 NB = 25284.5125 1-4 EEL = 341063.7506 VDWAALS = 230886.7801 EELEC = -2880213.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 83184.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644369.6766 EKtot = 488564.2429 EPtot = -2132933.9195 BOND = 20660.3135 ANGLE = 54368.7111 DIHED = 76284.1619 1-4 NB = 25102.6205 1-4 EEL = 340988.5109 VDWAALS = 230780.4170 EELEC = -2881118.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 83185.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644375.8539 EKtot = 487744.0417 EPtot = -2132119.8956 BOND = 20520.0776 ANGLE = 54182.8772 DIHED = 76392.9844 1-4 NB = 25229.3103 1-4 EEL = 341022.7632 VDWAALS = 230559.8167 EELEC = -2880027.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 83186.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644369.9499 EKtot = 487427.4467 EPtot = -2131797.3966 BOND = 20527.9586 ANGLE = 54098.9080 DIHED = 76073.9857 1-4 NB = 25425.0711 1-4 EEL = 341213.2906 VDWAALS = 230939.9221 EELEC = -2880076.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 83187.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644368.5102 EKtot = 487374.0018 EPtot = -2131742.5120 BOND = 20437.2000 ANGLE = 54278.0148 DIHED = 76137.8915 1-4 NB = 25192.7709 1-4 EEL = 341209.7296 VDWAALS = 230145.6795 EELEC = -2879143.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 83188.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644372.0868 EKtot = 487922.1679 EPtot = -2132294.2547 BOND = 20388.2801 ANGLE = 54198.9043 DIHED = 76079.8743 1-4 NB = 25348.6684 1-4 EEL = 341228.7171 VDWAALS = 229629.5196 EELEC = -2879168.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 83189.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644378.2927 EKtot = 487446.4218 EPtot = -2131824.7144 BOND = 20404.5102 ANGLE = 54082.4814 DIHED = 76421.7275 1-4 NB = 25358.2437 1-4 EEL = 341191.8878 VDWAALS = 230939.6407 EELEC = -2880223.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 83190.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644372.4926 EKtot = 487659.1001 EPtot = -2132031.5927 BOND = 20444.8479 ANGLE = 54333.0209 DIHED = 76217.9780 1-4 NB = 25343.0540 1-4 EEL = 341222.5426 VDWAALS = 231302.0708 EELEC = -2880895.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 83191.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644369.6095 EKtot = 487422.3976 EPtot = -2131792.0071 BOND = 20483.2262 ANGLE = 54493.2268 DIHED = 76311.5502 1-4 NB = 25236.6722 1-4 EEL = 340956.7464 VDWAALS = 230844.3494 EELEC = -2880117.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 83192.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644372.4447 EKtot = 488338.6736 EPtot = -2132711.1184 BOND = 20604.9858 ANGLE = 54238.2451 DIHED = 76297.5443 1-4 NB = 25215.9187 1-4 EEL = 341144.4035 VDWAALS = 229870.8404 EELEC = -2880083.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 83193.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644371.5872 EKtot = 487294.8866 EPtot = -2131666.4738 BOND = 20515.3152 ANGLE = 54273.9909 DIHED = 76254.6506 1-4 NB = 25240.0639 1-4 EEL = 341138.9601 VDWAALS = 230727.2505 EELEC = -2879816.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 83194.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644368.4506 EKtot = 488041.6138 EPtot = -2132410.0644 BOND = 20698.6528 ANGLE = 54066.5224 DIHED = 76211.2635 1-4 NB = 25139.2347 1-4 EEL = 340951.1570 VDWAALS = 230388.9163 EELEC = -2879865.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 83195.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644369.0059 EKtot = 487442.4227 EPtot = -2131811.4286 BOND = 20411.6172 ANGLE = 54341.0979 DIHED = 76033.5080 1-4 NB = 25236.0355 1-4 EEL = 341180.4480 VDWAALS = 230802.3917 EELEC = -2879816.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 83196.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644379.6514 EKtot = 487600.6874 EPtot = -2131980.3388 BOND = 20400.7299 ANGLE = 54272.5083 DIHED = 76244.9800 1-4 NB = 25185.4801 1-4 EEL = 341158.7086 VDWAALS = 230195.2416 EELEC = -2879437.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 83197.000 TEMP(K) = 318.10 PRESS = 0.0 Etot = -1644373.1939 EKtot = 486607.4071 EPtot = -2130980.6010 BOND = 20433.8991 ANGLE = 54542.1411 DIHED = 76194.1645 1-4 NB = 25217.6764 1-4 EEL = 341194.0475 VDWAALS = 230390.5114 EELEC = -2878953.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 83198.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644372.6132 EKtot = 487303.7735 EPtot = -2131676.3867 BOND = 20422.8907 ANGLE = 54384.7927 DIHED = 76421.1357 1-4 NB = 25325.9760 1-4 EEL = 341066.0333 VDWAALS = 229786.5956 EELEC = -2879083.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 83199.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644372.5275 EKtot = 487708.9369 EPtot = -2132081.4644 BOND = 20466.9304 ANGLE = 54386.1132 DIHED = 76208.5557 1-4 NB = 25276.1521 1-4 EEL = 341286.9854 VDWAALS = 231636.9131 EELEC = -2881343.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 83200.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644374.3588 EKtot = 488469.1075 EPtot = -2132843.4663 BOND = 20470.5119 ANGLE = 54310.2444 DIHED = 76263.1165 1-4 NB = 25363.1787 1-4 EEL = 341261.9037 VDWAALS = 231370.7961 EELEC = -2881883.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 83201.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644370.8276 EKtot = 486969.4085 EPtot = -2131340.2361 BOND = 20312.1504 ANGLE = 54678.5685 DIHED = 76098.3325 1-4 NB = 25310.0006 1-4 EEL = 341321.6631 VDWAALS = 230927.8217 EELEC = -2879988.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 83202.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644374.8023 EKtot = 488585.3662 EPtot = -2132960.1685 BOND = 20669.1239 ANGLE = 54414.7725 DIHED = 76331.9727 1-4 NB = 25250.7294 1-4 EEL = 341212.6036 VDWAALS = 230406.5963 EELEC = -2881245.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 83203.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644367.2657 EKtot = 487449.6387 EPtot = -2131816.9044 BOND = 20661.9247 ANGLE = 54693.0309 DIHED = 76097.3548 1-4 NB = 25197.2283 1-4 EEL = 341220.9850 VDWAALS = 231049.9592 EELEC = -2880737.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 83204.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644376.3499 EKtot = 488567.1245 EPtot = -2132943.4744 BOND = 20480.0567 ANGLE = 54433.4788 DIHED = 76217.6998 1-4 NB = 25305.6085 1-4 EEL = 341104.4197 VDWAALS = 230366.6427 EELEC = -2880851.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 83205.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644372.4942 EKtot = 488108.5448 EPtot = -2132481.0391 BOND = 20620.4882 ANGLE = 54410.2944 DIHED = 76129.7254 1-4 NB = 25199.5198 1-4 EEL = 340937.2430 VDWAALS = 230780.9699 EELEC = -2880559.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 83206.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644375.1674 EKtot = 487446.8281 EPtot = -2131821.9955 BOND = 20392.4989 ANGLE = 54537.8339 DIHED = 76140.9508 1-4 NB = 25292.6059 1-4 EEL = 341285.3922 VDWAALS = 230807.1318 EELEC = -2880278.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 83207.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644373.0306 EKtot = 487963.7780 EPtot = -2132336.8086 BOND = 20630.4602 ANGLE = 54267.5965 DIHED = 76304.5650 1-4 NB = 25245.8838 1-4 EEL = 341403.7299 VDWAALS = 230454.7869 EELEC = -2880643.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 83208.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644370.3593 EKtot = 487084.0816 EPtot = -2131454.4410 BOND = 20728.2284 ANGLE = 54404.9339 DIHED = 76192.3435 1-4 NB = 25358.5644 1-4 EEL = 341282.8619 VDWAALS = 232109.1562 EELEC = -2881530.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 83209.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644369.1502 EKtot = 487009.0254 EPtot = -2131378.1756 BOND = 20554.7191 ANGLE = 54293.6977 DIHED = 76150.3736 1-4 NB = 25293.5254 1-4 EEL = 341089.9493 VDWAALS = 230015.9933 EELEC = -2878776.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 83210.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644375.0862 EKtot = 488051.4671 EPtot = -2132426.5533 BOND = 20536.5869 ANGLE = 54106.2836 DIHED = 76262.5513 1-4 NB = 25165.8090 1-4 EEL = 340978.1451 VDWAALS = 230408.0864 EELEC = -2879884.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 83211.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644377.9379 EKtot = 488192.6260 EPtot = -2132570.5639 BOND = 20297.6661 ANGLE = 54377.8690 DIHED = 76192.3720 1-4 NB = 25231.5734 1-4 EEL = 341148.1077 VDWAALS = 230677.3549 EELEC = -2880495.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 83212.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644373.4719 EKtot = 487807.6998 EPtot = -2132181.1717 BOND = 20281.4577 ANGLE = 54463.8028 DIHED = 76091.9166 1-4 NB = 25214.2151 1-4 EEL = 341270.5667 VDWAALS = 232153.7309 EELEC = -2881656.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 83213.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644370.8894 EKtot = 487582.4193 EPtot = -2131953.3087 BOND = 20659.6224 ANGLE = 54451.7894 DIHED = 76394.0963 1-4 NB = 25113.8673 1-4 EEL = 341125.5473 VDWAALS = 230121.6311 EELEC = -2879819.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 83214.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644375.6801 EKtot = 487874.4226 EPtot = -2132250.1027 BOND = 20477.0084 ANGLE = 54538.4779 DIHED = 76149.0109 1-4 NB = 25252.9594 1-4 EEL = 341013.1275 VDWAALS = 229616.4217 EELEC = -2879297.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 83215.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644369.5652 EKtot = 487459.0301 EPtot = -2131828.5953 BOND = 20507.4613 ANGLE = 54237.4610 DIHED = 76042.9766 1-4 NB = 25270.3244 1-4 EEL = 341262.4981 VDWAALS = 231514.1537 EELEC = -2880663.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 83216.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644375.4303 EKtot = 488113.6062 EPtot = -2132489.0366 BOND = 20472.2875 ANGLE = 54100.1702 DIHED = 76205.3008 1-4 NB = 25181.8685 1-4 EEL = 341390.3437 VDWAALS = 231274.5839 EELEC = -2881113.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 83217.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644373.6087 EKtot = 488331.4180 EPtot = -2132705.0267 BOND = 20580.1434 ANGLE = 54476.3558 DIHED = 76194.7586 1-4 NB = 25333.8473 1-4 EEL = 341065.6564 VDWAALS = 232012.2333 EELEC = -2882368.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 83218.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644379.6868 EKtot = 488285.7412 EPtot = -2132665.4281 BOND = 20191.8225 ANGLE = 54374.4668 DIHED = 76141.7122 1-4 NB = 25258.9513 1-4 EEL = 341170.8468 VDWAALS = 229873.2226 EELEC = -2879676.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 83219.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644375.7011 EKtot = 487709.2414 EPtot = -2132084.9425 BOND = 20492.1807 ANGLE = 54035.5454 DIHED = 76228.7587 1-4 NB = 25148.8935 1-4 EEL = 341290.1236 VDWAALS = 231593.2670 EELEC = -2880873.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 83220.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644376.2195 EKtot = 487795.7629 EPtot = -2132171.9824 BOND = 20673.6174 ANGLE = 53833.4115 DIHED = 76232.4346 1-4 NB = 25284.1003 1-4 EEL = 341282.5532 VDWAALS = 230767.0893 EELEC = -2880245.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 83221.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644374.7563 EKtot = 487697.5796 EPtot = -2132072.3359 BOND = 20511.2719 ANGLE = 54252.5748 DIHED = 76251.6672 1-4 NB = 25221.7973 1-4 EEL = 341031.0739 VDWAALS = 230256.6745 EELEC = -2879597.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 83222.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644373.6860 EKtot = 487874.2568 EPtot = -2132247.9428 BOND = 20584.2304 ANGLE = 54168.7015 DIHED = 76399.2572 1-4 NB = 25129.4448 1-4 EEL = 341051.4461 VDWAALS = 229847.6987 EELEC = -2879428.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 83223.000 TEMP(K) = 317.81 PRESS = 0.0 Etot = -1644368.8403 EKtot = 486156.4677 EPtot = -2130525.3080 BOND = 20592.2947 ANGLE = 54390.0031 DIHED = 76205.9293 1-4 NB = 25275.2900 1-4 EEL = 341186.4300 VDWAALS = 230196.2283 EELEC = -2878371.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 83224.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644370.8653 EKtot = 488061.1970 EPtot = -2132432.0622 BOND = 20352.8259 ANGLE = 54416.2301 DIHED = 76091.6984 1-4 NB = 25240.7949 1-4 EEL = 341267.2582 VDWAALS = 230833.5519 EELEC = -2880634.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 83225.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644372.9915 EKtot = 488177.5864 EPtot = -2132550.5779 BOND = 20295.7417 ANGLE = 54298.9005 DIHED = 76167.2270 1-4 NB = 25265.6607 1-4 EEL = 341549.3998 VDWAALS = 231104.0478 EELEC = -2881231.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 83226.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644374.5124 EKtot = 487343.5545 EPtot = -2131718.0670 BOND = 20306.9114 ANGLE = 54348.7055 DIHED = 76344.8546 1-4 NB = 25249.4332 1-4 EEL = 341290.0812 VDWAALS = 230124.8473 EELEC = -2879382.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 83227.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644374.8656 EKtot = 487003.2420 EPtot = -2131378.1076 BOND = 20545.8437 ANGLE = 54227.8637 DIHED = 76319.7603 1-4 NB = 25209.5293 1-4 EEL = 341217.8025 VDWAALS = 230702.3667 EELEC = -2879601.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 83228.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644373.6327 EKtot = 487972.8743 EPtot = -2132346.5070 BOND = 20325.9254 ANGLE = 54356.5657 DIHED = 76290.3441 1-4 NB = 25272.7148 1-4 EEL = 341241.6967 VDWAALS = 231017.6951 EELEC = -2880851.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 83229.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644373.1856 EKtot = 487588.0821 EPtot = -2131961.2677 BOND = 20451.9442 ANGLE = 54272.9292 DIHED = 76121.5354 1-4 NB = 25225.2386 1-4 EEL = 341265.3931 VDWAALS = 230520.2849 EELEC = -2879818.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 83230.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644369.3289 EKtot = 488217.4945 EPtot = -2132586.8234 BOND = 20451.4516 ANGLE = 54460.5630 DIHED = 76115.2445 1-4 NB = 25222.1268 1-4 EEL = 341124.2872 VDWAALS = 231905.3426 EELEC = -2881865.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 83231.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644372.3711 EKtot = 487538.6447 EPtot = -2131911.0159 BOND = 20160.7722 ANGLE = 54211.4368 DIHED = 76129.6967 1-4 NB = 25283.2557 1-4 EEL = 341323.1220 VDWAALS = 230116.3019 EELEC = -2879135.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 83232.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644373.9180 EKtot = 487520.1564 EPtot = -2131894.0744 BOND = 20538.2614 ANGLE = 54125.0467 DIHED = 76245.7928 1-4 NB = 25248.7835 1-4 EEL = 340889.9202 VDWAALS = 230711.4646 EELEC = -2879653.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 83233.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644369.5237 EKtot = 487102.5646 EPtot = -2131472.0883 BOND = 20248.6537 ANGLE = 54465.6678 DIHED = 76363.4652 1-4 NB = 25314.0917 1-4 EEL = 341027.4034 VDWAALS = 230824.6933 EELEC = -2879716.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 83234.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644382.5902 EKtot = 488069.1543 EPtot = -2132451.7446 BOND = 20483.4040 ANGLE = 54141.9887 DIHED = 76220.4086 1-4 NB = 25187.2613 1-4 EEL = 341259.3262 VDWAALS = 230690.8645 EELEC = -2880434.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 83235.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = -1644371.8524 EKtot = 486638.2174 EPtot = -2131010.0698 BOND = 20695.9753 ANGLE = 54476.6232 DIHED = 76201.6793 1-4 NB = 25337.1094 1-4 EEL = 341129.5166 VDWAALS = 228590.4148 EELEC = -2877441.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 83236.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644380.1541 EKtot = 488012.7285 EPtot = -2132392.8827 BOND = 20547.0251 ANGLE = 54116.6976 DIHED = 76163.8946 1-4 NB = 25313.3032 1-4 EEL = 341174.9820 VDWAALS = 230648.2964 EELEC = -2880357.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 83237.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644376.2489 EKtot = 487261.4751 EPtot = -2131637.7241 BOND = 20376.2145 ANGLE = 54685.1400 DIHED = 76224.3583 1-4 NB = 25255.2359 1-4 EEL = 341333.4748 VDWAALS = 230934.8760 EELEC = -2880447.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 83238.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644379.1599 EKtot = 488088.9458 EPtot = -2132468.1057 BOND = 20573.2639 ANGLE = 54093.8860 DIHED = 76188.7680 1-4 NB = 25321.9646 1-4 EEL = 341240.0594 VDWAALS = 230226.6427 EELEC = -2880112.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 83239.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644376.4201 EKtot = 486836.8528 EPtot = -2131213.2729 BOND = 20493.6539 ANGLE = 54497.6094 DIHED = 76110.5215 1-4 NB = 25405.2479 1-4 EEL = 341351.6287 VDWAALS = 231134.4480 EELEC = -2880206.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 83240.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644379.2178 EKtot = 487120.6183 EPtot = -2131499.8361 BOND = 20272.1963 ANGLE = 54314.6035 DIHED = 76426.8859 1-4 NB = 25172.3907 1-4 EEL = 341113.0331 VDWAALS = 229455.7398 EELEC = -2878254.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 83241.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644373.0657 EKtot = 487597.1296 EPtot = -2131970.1953 BOND = 20366.1436 ANGLE = 54387.9822 DIHED = 76462.9443 1-4 NB = 25327.0770 1-4 EEL = 341199.5576 VDWAALS = 230296.4266 EELEC = -2880010.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 83242.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644369.0928 EKtot = 487329.7362 EPtot = -2131698.8290 BOND = 20286.3017 ANGLE = 54325.4094 DIHED = 76134.0572 1-4 NB = 25163.0496 1-4 EEL = 341568.7478 VDWAALS = 229001.3644 EELEC = -2878177.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 83243.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644371.5378 EKtot = 487303.9568 EPtot = -2131675.4946 BOND = 20484.7775 ANGLE = 54347.5294 DIHED = 76143.0826 1-4 NB = 25195.3835 1-4 EEL = 340743.9117 VDWAALS = 229202.7489 EELEC = -2877792.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 83244.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644373.5634 EKtot = 487549.6113 EPtot = -2131923.1747 BOND = 20542.2023 ANGLE = 54461.2214 DIHED = 76341.9990 1-4 NB = 25185.4466 1-4 EEL = 340882.7493 VDWAALS = 230160.3671 EELEC = -2879497.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 83245.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644378.1388 EKtot = 487771.5605 EPtot = -2132149.6993 BOND = 20385.5054 ANGLE = 54193.4465 DIHED = 76285.0515 1-4 NB = 25206.1375 1-4 EEL = 341162.9754 VDWAALS = 229562.1213 EELEC = -2878944.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 83246.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644370.1445 EKtot = 487254.2599 EPtot = -2131624.4044 BOND = 20811.8045 ANGLE = 54126.2412 DIHED = 76154.6380 1-4 NB = 25312.6295 1-4 EEL = 341176.9904 VDWAALS = 230517.8098 EELEC = -2879724.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 83247.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644367.7059 EKtot = 487950.2549 EPtot = -2132317.9607 BOND = 20329.8066 ANGLE = 54365.0665 DIHED = 76156.8055 1-4 NB = 25381.4451 1-4 EEL = 341372.1536 VDWAALS = 229565.1697 EELEC = -2879488.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 83248.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644378.4136 EKtot = 487898.2887 EPtot = -2132276.7023 BOND = 20470.5365 ANGLE = 54082.5398 DIHED = 76253.6749 1-4 NB = 25424.0493 1-4 EEL = 341166.3916 VDWAALS = 230257.6999 EELEC = -2879931.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 83249.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644375.2095 EKtot = 487924.5906 EPtot = -2132299.8001 BOND = 20474.3869 ANGLE = 54516.0701 DIHED = 76287.6312 1-4 NB = 25134.7382 1-4 EEL = 340937.8714 VDWAALS = 231171.0447 EELEC = -2880821.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 83250.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644369.9353 EKtot = 487931.7434 EPtot = -2132301.6787 BOND = 20476.0016 ANGLE = 54046.6798 DIHED = 76223.9817 1-4 NB = 25366.2726 1-4 EEL = 341357.6823 VDWAALS = 229956.2421 EELEC = -2879728.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 83251.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644373.3888 EKtot = 488053.6476 EPtot = -2132427.0364 BOND = 20474.1483 ANGLE = 54290.8094 DIHED = 76363.2909 1-4 NB = 25245.9535 1-4 EEL = 341129.4036 VDWAALS = 231178.6150 EELEC = -2881109.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 83252.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644369.0159 EKtot = 487847.5212 EPtot = -2132216.5371 BOND = 20592.7866 ANGLE = 54321.4311 DIHED = 76188.1670 1-4 NB = 25232.4167 1-4 EEL = 340895.8864 VDWAALS = 230398.5964 EELEC = -2879845.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 83253.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644372.7990 EKtot = 487953.8340 EPtot = -2132326.6330 BOND = 20403.1378 ANGLE = 54284.8244 DIHED = 76349.6820 1-4 NB = 25302.0208 1-4 EEL = 341210.8949 VDWAALS = 229727.1390 EELEC = -2879604.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 83254.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644371.1456 EKtot = 487865.4014 EPtot = -2132236.5469 BOND = 20374.1456 ANGLE = 54304.3243 DIHED = 76214.9002 1-4 NB = 25287.2942 1-4 EEL = 341036.1950 VDWAALS = 231538.1844 EELEC = -2880991.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 83255.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644373.8034 EKtot = 487668.7841 EPtot = -2132042.5875 BOND = 20573.0118 ANGLE = 54233.3817 DIHED = 76140.4190 1-4 NB = 25218.9609 1-4 EEL = 341210.4008 VDWAALS = 230508.1533 EELEC = -2879926.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 83256.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644374.8759 EKtot = 487568.1297 EPtot = -2131943.0056 BOND = 20545.3634 ANGLE = 54152.7345 DIHED = 76093.5965 1-4 NB = 25312.6814 1-4 EEL = 341265.8559 VDWAALS = 230324.3020 EELEC = -2879637.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 83257.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644375.2743 EKtot = 487934.7644 EPtot = -2132310.0388 BOND = 20377.9307 ANGLE = 54422.1066 DIHED = 76127.8444 1-4 NB = 25289.3065 1-4 EEL = 341303.1431 VDWAALS = 231259.1415 EELEC = -2881089.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 83258.000 TEMP(K) = 318.11 PRESS = 0.0 Etot = -1644361.4142 EKtot = 486615.5649 EPtot = -2130976.9790 BOND = 20585.0009 ANGLE = 54814.4817 DIHED = 76122.5098 1-4 NB = 25153.1676 1-4 EEL = 341159.8879 VDWAALS = 231921.4013 EELEC = -2880733.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 83259.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644371.3748 EKtot = 487177.5361 EPtot = -2131548.9109 BOND = 20483.0979 ANGLE = 54263.0433 DIHED = 76235.4969 1-4 NB = 25209.5901 1-4 EEL = 341278.5292 VDWAALS = 229924.6722 EELEC = -2878943.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 83260.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644376.5535 EKtot = 487544.5069 EPtot = -2131921.0605 BOND = 20500.5660 ANGLE = 54337.2683 DIHED = 76224.4982 1-4 NB = 25325.7409 1-4 EEL = 341583.8297 VDWAALS = 231391.9410 EELEC = -2881284.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 83261.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644377.4175 EKtot = 488043.0999 EPtot = -2132420.5173 BOND = 20306.0873 ANGLE = 54132.8149 DIHED = 76190.9499 1-4 NB = 25191.1862 1-4 EEL = 341253.0832 VDWAALS = 230079.5871 EELEC = -2879574.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 83262.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644372.8677 EKtot = 487996.2435 EPtot = -2132369.1111 BOND = 20318.8511 ANGLE = 54411.6453 DIHED = 76275.1824 1-4 NB = 25282.1046 1-4 EEL = 341068.0310 VDWAALS = 230289.1336 EELEC = -2880014.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 83263.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644367.6625 EKtot = 487580.2790 EPtot = -2131947.9415 BOND = 20477.4617 ANGLE = 54274.3071 DIHED = 76082.0184 1-4 NB = 25396.3203 1-4 EEL = 341406.6029 VDWAALS = 230636.0894 EELEC = -2880220.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 83264.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644368.6152 EKtot = 487978.8867 EPtot = -2132347.5019 BOND = 20551.8250 ANGLE = 54189.5799 DIHED = 76202.9059 1-4 NB = 25106.3300 1-4 EEL = 341148.3624 VDWAALS = 230569.5504 EELEC = -2880116.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 83265.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644376.1691 EKtot = 488079.8789 EPtot = -2132456.0480 BOND = 20500.3639 ANGLE = 54021.2656 DIHED = 76221.6228 1-4 NB = 25396.9499 1-4 EEL = 341201.2623 VDWAALS = 231356.7723 EELEC = -2881154.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 83266.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644370.7018 EKtot = 487338.7224 EPtot = -2131709.4243 BOND = 20307.9924 ANGLE = 54553.2366 DIHED = 76129.9259 1-4 NB = 25357.7950 1-4 EEL = 341269.4233 VDWAALS = 230481.6749 EELEC = -2879809.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 83267.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644371.9224 EKtot = 487038.2896 EPtot = -2131410.2120 BOND = 20333.7007 ANGLE = 54417.4133 DIHED = 76150.7213 1-4 NB = 25338.6524 1-4 EEL = 341228.7778 VDWAALS = 229926.8328 EELEC = -2878806.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 83268.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644366.5838 EKtot = 487252.5202 EPtot = -2131619.1040 BOND = 20414.0314 ANGLE = 54322.2880 DIHED = 76325.3355 1-4 NB = 25320.4230 1-4 EEL = 341314.3433 VDWAALS = 230569.6203 EELEC = -2879885.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 83269.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644370.8595 EKtot = 487544.9395 EPtot = -2131915.7991 BOND = 20329.3107 ANGLE = 54422.5442 DIHED = 76197.9410 1-4 NB = 25282.5272 1-4 EEL = 341317.4962 VDWAALS = 230250.4055 EELEC = -2879716.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 83270.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644370.7213 EKtot = 487721.1732 EPtot = -2132091.8945 BOND = 20626.8027 ANGLE = 54544.4246 DIHED = 76123.6337 1-4 NB = 25235.4257 1-4 EEL = 341057.4379 VDWAALS = 231129.1766 EELEC = -2880808.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 83271.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644372.9756 EKtot = 488328.4116 EPtot = -2132701.3872 BOND = 20621.1803 ANGLE = 54284.3446 DIHED = 76364.8167 1-4 NB = 25295.4282 1-4 EEL = 341235.6206 VDWAALS = 232109.5695 EELEC = -2882612.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 83272.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644372.2432 EKtot = 487911.7936 EPtot = -2132284.0367 BOND = 20533.7088 ANGLE = 54503.3458 DIHED = 76267.7331 1-4 NB = 25163.7966 1-4 EEL = 341130.9089 VDWAALS = 230679.5298 EELEC = -2880563.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 83273.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644375.0298 EKtot = 487688.9359 EPtot = -2132063.9657 BOND = 20613.4097 ANGLE = 54582.1936 DIHED = 76353.8015 1-4 NB = 25253.1887 1-4 EEL = 341109.9726 VDWAALS = 231379.3252 EELEC = -2881355.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 83274.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644377.8590 EKtot = 487259.9240 EPtot = -2131637.7830 BOND = 20560.5696 ANGLE = 54030.0925 DIHED = 76368.6575 1-4 NB = 25190.6330 1-4 EEL = 341312.1691 VDWAALS = 230070.4895 EELEC = -2879170.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 83275.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644376.4932 EKtot = 488015.3298 EPtot = -2132391.8230 BOND = 20388.6410 ANGLE = 54549.5926 DIHED = 76315.0016 1-4 NB = 25304.1160 1-4 EEL = 341308.4997 VDWAALS = 230196.1112 EELEC = -2880453.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 83276.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644373.1279 EKtot = 488069.9033 EPtot = -2132443.0312 BOND = 20501.1919 ANGLE = 54252.6135 DIHED = 76259.2787 1-4 NB = 25235.3543 1-4 EEL = 341406.1307 VDWAALS = 231069.1138 EELEC = -2881166.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 83277.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644368.9687 EKtot = 487782.4346 EPtot = -2132151.4033 BOND = 20286.6559 ANGLE = 54689.6602 DIHED = 76319.5948 1-4 NB = 25365.9169 1-4 EEL = 341318.1024 VDWAALS = 229973.1672 EELEC = -2880104.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 83278.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644375.7148 EKtot = 488048.3536 EPtot = -2132424.0685 BOND = 20561.0111 ANGLE = 54362.2357 DIHED = 76234.8714 1-4 NB = 25070.3943 1-4 EEL = 341080.3632 VDWAALS = 230398.4649 EELEC = -2880131.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 83279.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644374.8431 EKtot = 488461.0487 EPtot = -2132835.8918 BOND = 20263.3443 ANGLE = 53927.8175 DIHED = 76280.8493 1-4 NB = 25428.3164 1-4 EEL = 341444.6396 VDWAALS = 231321.7429 EELEC = -2881502.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 83280.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644370.4791 EKtot = 487947.1098 EPtot = -2132317.5889 BOND = 20686.7406 ANGLE = 54463.0137 DIHED = 76302.8057 1-4 NB = 25154.6645 1-4 EEL = 340843.2614 VDWAALS = 229977.1884 EELEC = -2879745.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 83281.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644373.5970 EKtot = 487966.2656 EPtot = -2132339.8625 BOND = 20477.7601 ANGLE = 54538.5930 DIHED = 76067.5662 1-4 NB = 25372.4563 1-4 EEL = 341340.0850 VDWAALS = 231185.3499 EELEC = -2881321.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 83282.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644375.2668 EKtot = 487782.6157 EPtot = -2132157.8825 BOND = 20397.0751 ANGLE = 54559.5153 DIHED = 76289.5183 1-4 NB = 25215.6625 1-4 EEL = 341120.4297 VDWAALS = 230645.2000 EELEC = -2880385.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 83283.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644374.8108 EKtot = 487837.0253 EPtot = -2132211.8361 BOND = 20460.4343 ANGLE = 54605.5318 DIHED = 76097.2222 1-4 NB = 25254.4002 1-4 EEL = 341029.7886 VDWAALS = 231259.3419 EELEC = -2880918.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 83284.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644376.5444 EKtot = 487559.5998 EPtot = -2131936.1442 BOND = 20328.4579 ANGLE = 54611.3203 DIHED = 76128.4407 1-4 NB = 25375.4980 1-4 EEL = 341385.6834 VDWAALS = 231722.3643 EELEC = -2881487.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 83285.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644378.5481 EKtot = 487004.3808 EPtot = -2131382.9289 BOND = 20466.3277 ANGLE = 54457.4813 DIHED = 76281.9682 1-4 NB = 25222.7723 1-4 EEL = 341323.3437 VDWAALS = 231016.7857 EELEC = -2880151.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 83286.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644375.6675 EKtot = 488436.2510 EPtot = -2132811.9185 BOND = 20526.5812 ANGLE = 54406.7652 DIHED = 75942.0574 1-4 NB = 25308.9764 1-4 EEL = 341074.1696 VDWAALS = 230472.4410 EELEC = -2880542.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 83287.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644373.7377 EKtot = 487891.0144 EPtot = -2132264.7521 BOND = 20416.4616 ANGLE = 54372.7949 DIHED = 76351.7792 1-4 NB = 25341.5139 1-4 EEL = 341258.3083 VDWAALS = 231483.0298 EELEC = -2881488.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 83288.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644373.5458 EKtot = 487701.8863 EPtot = -2132075.4320 BOND = 20563.5662 ANGLE = 54739.1893 DIHED = 76309.7599 1-4 NB = 25210.0818 1-4 EEL = 341281.0150 VDWAALS = 230593.1344 EELEC = -2880772.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 83289.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644377.6927 EKtot = 488320.3847 EPtot = -2132698.0774 BOND = 20540.4827 ANGLE = 54366.8726 DIHED = 76261.0566 1-4 NB = 25354.8740 1-4 EEL = 341130.8049 VDWAALS = 229856.6648 EELEC = -2880208.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 83290.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644375.7806 EKtot = 487962.6723 EPtot = -2132338.4529 BOND = 20422.0093 ANGLE = 54322.4563 DIHED = 76169.2893 1-4 NB = 25279.2563 1-4 EEL = 341168.7948 VDWAALS = 229865.6617 EELEC = -2879565.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 83291.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644368.9688 EKtot = 488353.6061 EPtot = -2132722.5749 BOND = 20583.5623 ANGLE = 54874.7712 DIHED = 76248.6420 1-4 NB = 25200.6371 1-4 EEL = 341009.2693 VDWAALS = 230033.2650 EELEC = -2880672.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 83292.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644372.8209 EKtot = 488219.3685 EPtot = -2132592.1894 BOND = 20558.4485 ANGLE = 54405.9504 DIHED = 76284.0667 1-4 NB = 25421.0567 1-4 EEL = 341522.5119 VDWAALS = 231168.4368 EELEC = -2881952.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 83293.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644376.0578 EKtot = 487911.7595 EPtot = -2132287.8173 BOND = 20587.4445 ANGLE = 54505.9902 DIHED = 76442.4957 1-4 NB = 25331.5478 1-4 EEL = 341461.0263 VDWAALS = 230585.7439 EELEC = -2881202.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 83294.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644378.6255 EKtot = 488068.2974 EPtot = -2132446.9229 BOND = 20618.3521 ANGLE = 54031.0744 DIHED = 76254.2262 1-4 NB = 25156.4706 1-4 EEL = 341073.9474 VDWAALS = 231185.4232 EELEC = -2880766.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 83295.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644368.6367 EKtot = 487011.7359 EPtot = -2131380.3725 BOND = 20508.2729 ANGLE = 54390.7892 DIHED = 76350.1145 1-4 NB = 25240.1958 1-4 EEL = 341301.4787 VDWAALS = 232510.9346 EELEC = -2881682.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 83296.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644371.5268 EKtot = 488277.5370 EPtot = -2132649.0638 BOND = 20334.2171 ANGLE = 54270.6932 DIHED = 76291.3343 1-4 NB = 25402.2211 1-4 EEL = 341644.1278 VDWAALS = 231132.8379 EELEC = -2881724.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 83297.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644374.9304 EKtot = 488042.6048 EPtot = -2132417.5353 BOND = 20482.3521 ANGLE = 54190.0413 DIHED = 76271.1912 1-4 NB = 25301.0209 1-4 EEL = 341178.6817 VDWAALS = 230808.9641 EELEC = -2880649.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 83298.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644368.9304 EKtot = 487405.5932 EPtot = -2131774.5236 BOND = 20474.0416 ANGLE = 54459.1392 DIHED = 76253.2073 1-4 NB = 25279.2156 1-4 EEL = 341339.4790 VDWAALS = 231124.7336 EELEC = -2880704.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 83299.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644371.6744 EKtot = 487187.2521 EPtot = -2131558.9265 BOND = 20597.5186 ANGLE = 54110.7638 DIHED = 76197.7025 1-4 NB = 25338.5347 1-4 EEL = 341521.1197 VDWAALS = 231796.8048 EELEC = -2881121.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 83300.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644374.0064 EKtot = 487745.0483 EPtot = -2132119.0547 BOND = 20322.1317 ANGLE = 54587.2714 DIHED = 76058.1384 1-4 NB = 25227.1665 1-4 EEL = 341167.0637 VDWAALS = 230786.5738 EELEC = -2880267.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 83301.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644371.0734 EKtot = 487143.9893 EPtot = -2131515.0627 BOND = 20313.0881 ANGLE = 54804.0030 DIHED = 76390.7764 1-4 NB = 25269.8950 1-4 EEL = 341306.6806 VDWAALS = 229916.6929 EELEC = -2879516.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 83302.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644376.1079 EKtot = 488276.8300 EPtot = -2132652.9379 BOND = 20288.7173 ANGLE = 54472.2415 DIHED = 76196.6985 1-4 NB = 25431.8973 1-4 EEL = 341573.8833 VDWAALS = 230082.9371 EELEC = -2880699.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 83303.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644377.8044 EKtot = 488203.7018 EPtot = -2132581.5062 BOND = 20316.5426 ANGLE = 54449.3669 DIHED = 76273.1112 1-4 NB = 25309.9450 1-4 EEL = 341309.3770 VDWAALS = 230631.4772 EELEC = -2880871.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 83304.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644374.8873 EKtot = 488178.5794 EPtot = -2132553.4667 BOND = 20596.4584 ANGLE = 54863.5706 DIHED = 76164.3514 1-4 NB = 25100.7930 1-4 EEL = 341095.3674 VDWAALS = 231824.4065 EELEC = -2882198.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 83305.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644368.7564 EKtot = 487723.8531 EPtot = -2132092.6094 BOND = 20594.6023 ANGLE = 54363.1674 DIHED = 76369.9060 1-4 NB = 25237.2161 1-4 EEL = 341417.7551 VDWAALS = 230028.2946 EELEC = -2880103.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 83306.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644371.9924 EKtot = 487673.5275 EPtot = -2132045.5198 BOND = 20680.7775 ANGLE = 54116.2576 DIHED = 76284.2877 1-4 NB = 25242.0802 1-4 EEL = 340957.8238 VDWAALS = 230014.6443 EELEC = -2879341.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 83307.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644371.7825 EKtot = 488111.8846 EPtot = -2132483.6670 BOND = 20532.0880 ANGLE = 54301.5456 DIHED = 76384.1980 1-4 NB = 25447.9527 1-4 EEL = 341362.0076 VDWAALS = 229427.3310 EELEC = -2879938.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 83308.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644374.0722 EKtot = 486574.4048 EPtot = -2130948.4770 BOND = 20489.7266 ANGLE = 54626.1311 DIHED = 76346.8827 1-4 NB = 25321.1048 1-4 EEL = 341046.7868 VDWAALS = 230252.4103 EELEC = -2879031.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 83309.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644376.1248 EKtot = 488765.7718 EPtot = -2133141.8966 BOND = 20386.1950 ANGLE = 53977.9625 DIHED = 76285.1444 1-4 NB = 25293.1310 1-4 EEL = 341278.1040 VDWAALS = 231044.9178 EELEC = -2881407.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 83310.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644370.2113 EKtot = 487762.0941 EPtot = -2132132.3054 BOND = 20237.4325 ANGLE = 54240.2010 DIHED = 76203.8764 1-4 NB = 25369.9435 1-4 EEL = 341414.9619 VDWAALS = 230861.1239 EELEC = -2880459.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 83311.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644371.7116 EKtot = 487782.1924 EPtot = -2132153.9040 BOND = 20276.5867 ANGLE = 54371.3272 DIHED = 76025.8139 1-4 NB = 25311.9903 1-4 EEL = 341433.0543 VDWAALS = 229837.7943 EELEC = -2879410.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 83312.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644376.3089 EKtot = 487871.6792 EPtot = -2132247.9881 BOND = 20504.6301 ANGLE = 54346.1972 DIHED = 76100.9994 1-4 NB = 25228.9221 1-4 EEL = 341324.5041 VDWAALS = 231187.2656 EELEC = -2880940.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 83313.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644372.1865 EKtot = 488874.9477 EPtot = -2133247.1342 BOND = 20480.2133 ANGLE = 54594.2962 DIHED = 76095.2045 1-4 NB = 25218.1384 1-4 EEL = 341196.2149 VDWAALS = 230241.8744 EELEC = -2881073.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 83314.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644367.0389 EKtot = 487763.4184 EPtot = -2132130.4573 BOND = 20242.3003 ANGLE = 54321.5866 DIHED = 76099.4737 1-4 NB = 25230.3499 1-4 EEL = 341389.8058 VDWAALS = 230047.3702 EELEC = -2879461.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 83315.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644373.6665 EKtot = 487957.4164 EPtot = -2132331.0829 BOND = 20478.1323 ANGLE = 54274.5890 DIHED = 76159.4326 1-4 NB = 25270.4878 1-4 EEL = 341013.1126 VDWAALS = 230489.0599 EELEC = -2880015.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 83316.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644373.3616 EKtot = 487298.1392 EPtot = -2131671.5007 BOND = 20615.2636 ANGLE = 54126.6859 DIHED = 76192.2600 1-4 NB = 25285.3996 1-4 EEL = 341424.9684 VDWAALS = 230717.8896 EELEC = -2880033.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 83317.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644371.6116 EKtot = 487881.4817 EPtot = -2132253.0933 BOND = 20323.3298 ANGLE = 54322.8177 DIHED = 76226.9372 1-4 NB = 25287.8977 1-4 EEL = 341221.0412 VDWAALS = 230402.2043 EELEC = -2880037.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 83318.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644370.9308 EKtot = 487578.1520 EPtot = -2131949.0828 BOND = 20501.7112 ANGLE = 54244.9120 DIHED = 76369.9742 1-4 NB = 25315.3768 1-4 EEL = 341262.7073 VDWAALS = 231328.4136 EELEC = -2880972.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 83319.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644373.3398 EKtot = 488352.4773 EPtot = -2132725.8171 BOND = 20557.4619 ANGLE = 54330.5474 DIHED = 76145.8507 1-4 NB = 25202.9256 1-4 EEL = 341067.4603 VDWAALS = 229719.0419 EELEC = -2879749.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 83320.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644375.5053 EKtot = 487531.6581 EPtot = -2131907.1634 BOND = 20626.4860 ANGLE = 54635.0079 DIHED = 76286.5008 1-4 NB = 25112.4577 1-4 EEL = 341125.3985 VDWAALS = 230318.8467 EELEC = -2880011.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 83321.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644374.0610 EKtot = 488313.7995 EPtot = -2132687.8604 BOND = 20579.9787 ANGLE = 54589.1783 DIHED = 76142.7307 1-4 NB = 25296.6358 1-4 EEL = 340851.5085 VDWAALS = 231298.9818 EELEC = -2881446.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 83322.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644382.0487 EKtot = 488230.5191 EPtot = -2132612.5678 BOND = 20726.7286 ANGLE = 54108.4421 DIHED = 76257.6717 1-4 NB = 25254.6792 1-4 EEL = 341439.2625 VDWAALS = 230732.9396 EELEC = -2881132.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 83323.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644376.5566 EKtot = 488214.8815 EPtot = -2132591.4381 BOND = 20561.3992 ANGLE = 54665.5242 DIHED = 76232.2245 1-4 NB = 25221.0195 1-4 EEL = 340948.3816 VDWAALS = 231504.6710 EELEC = -2881724.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 83324.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644376.0060 EKtot = 488115.6696 EPtot = -2132491.6756 BOND = 20432.6582 ANGLE = 54692.3509 DIHED = 76363.1041 1-4 NB = 25136.8277 1-4 EEL = 341031.4069 VDWAALS = 231096.4715 EELEC = -2881244.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 83325.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644369.5044 EKtot = 488211.4430 EPtot = -2132580.9474 BOND = 20562.5624 ANGLE = 54462.6336 DIHED = 76164.6569 1-4 NB = 25173.9755 1-4 EEL = 340807.8078 VDWAALS = 230545.7911 EELEC = -2880298.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 83326.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644375.6029 EKtot = 488215.5679 EPtot = -2132591.1708 BOND = 20445.4592 ANGLE = 54225.6940 DIHED = 76464.7205 1-4 NB = 25329.3719 1-4 EEL = 341309.4609 VDWAALS = 230886.4525 EELEC = -2881252.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 83327.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644373.4166 EKtot = 488220.9820 EPtot = -2132594.3987 BOND = 20577.4741 ANGLE = 54457.6643 DIHED = 76291.1038 1-4 NB = 25275.6177 1-4 EEL = 341194.0035 VDWAALS = 230859.4607 EELEC = -2881249.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 83328.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644366.7961 EKtot = 488001.0999 EPtot = -2132367.8960 BOND = 20359.4875 ANGLE = 54784.2114 DIHED = 76253.7294 1-4 NB = 25251.5081 1-4 EEL = 341104.7819 VDWAALS = 229840.1346 EELEC = -2879961.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 83329.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644371.7415 EKtot = 487976.5577 EPtot = -2132348.2992 BOND = 20405.6932 ANGLE = 54432.4933 DIHED = 76182.1344 1-4 NB = 25223.9804 1-4 EEL = 341099.3368 VDWAALS = 231145.5972 EELEC = -2880837.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 83330.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644373.0341 EKtot = 487326.2602 EPtot = -2131699.2943 BOND = 20254.6711 ANGLE = 54280.6175 DIHED = 76154.2465 1-4 NB = 25329.8577 1-4 EEL = 341604.0610 VDWAALS = 229970.7283 EELEC = -2879293.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 83331.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644369.8511 EKtot = 487376.3478 EPtot = -2131746.1990 BOND = 20636.3828 ANGLE = 54177.7836 DIHED = 76245.9177 1-4 NB = 25247.0713 1-4 EEL = 341020.4150 VDWAALS = 230402.3570 EELEC = -2879476.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 83332.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644376.9198 EKtot = 487481.5371 EPtot = -2131858.4568 BOND = 20339.8284 ANGLE = 54326.2609 DIHED = 76077.6546 1-4 NB = 25290.0331 1-4 EEL = 341246.0892 VDWAALS = 231030.1933 EELEC = -2880168.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 83333.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644375.6377 EKtot = 488318.9590 EPtot = -2132694.5967 BOND = 20473.4063 ANGLE = 54160.6351 DIHED = 75984.7269 1-4 NB = 25328.2568 1-4 EEL = 341200.3308 VDWAALS = 231270.4146 EELEC = -2881112.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 83334.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644378.9914 EKtot = 487276.6659 EPtot = -2131655.6573 BOND = 20519.2719 ANGLE = 54385.7601 DIHED = 76169.8024 1-4 NB = 25203.7369 1-4 EEL = 341382.0698 VDWAALS = 229509.5522 EELEC = -2878825.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 83335.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644370.5652 EKtot = 487575.9360 EPtot = -2131946.5013 BOND = 20588.8178 ANGLE = 54346.9371 DIHED = 76162.7148 1-4 NB = 25317.0516 1-4 EEL = 341163.6228 VDWAALS = 230796.3381 EELEC = -2880321.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 83336.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644373.9497 EKtot = 487910.0029 EPtot = -2132283.9526 BOND = 20466.2199 ANGLE = 54446.5956 DIHED = 76233.1472 1-4 NB = 25269.2748 1-4 EEL = 341284.8172 VDWAALS = 231079.2043 EELEC = -2881063.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 83337.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644371.1261 EKtot = 488484.6429 EPtot = -2132855.7690 BOND = 20370.5613 ANGLE = 54613.7011 DIHED = 76350.5720 1-4 NB = 25168.3405 1-4 EEL = 341550.2995 VDWAALS = 230804.8455 EELEC = -2881714.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 83338.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644367.9209 EKtot = 487705.2464 EPtot = -2132073.1673 BOND = 20520.0627 ANGLE = 54445.1163 DIHED = 76290.9228 1-4 NB = 25237.1579 1-4 EEL = 341529.7949 VDWAALS = 230831.4143 EELEC = -2880927.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 83339.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644366.6401 EKtot = 487975.1534 EPtot = -2132341.7935 BOND = 20416.7830 ANGLE = 54294.2617 DIHED = 76269.6644 1-4 NB = 25195.9461 1-4 EEL = 341360.3307 VDWAALS = 230151.8226 EELEC = -2880030.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 83340.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644371.3970 EKtot = 486948.3558 EPtot = -2131319.7528 BOND = 20501.7952 ANGLE = 54908.5239 DIHED = 76264.4632 1-4 NB = 25392.0121 1-4 EEL = 341273.1655 VDWAALS = 230367.4169 EELEC = -2880027.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 83341.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644378.7761 EKtot = 487801.0493 EPtot = -2132179.8254 BOND = 20637.4523 ANGLE = 54435.8248 DIHED = 76336.4128 1-4 NB = 25242.5995 1-4 EEL = 341055.3610 VDWAALS = 229872.7217 EELEC = -2879760.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 83342.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644377.0097 EKtot = 488020.4092 EPtot = -2132397.4189 BOND = 20742.9915 ANGLE = 54291.2234 DIHED = 76305.1624 1-4 NB = 25306.2154 1-4 EEL = 341384.0971 VDWAALS = 231174.2552 EELEC = -2881601.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 83343.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644378.8337 EKtot = 488217.9805 EPtot = -2132596.8142 BOND = 20664.9104 ANGLE = 54119.8315 DIHED = 76321.3355 1-4 NB = 25369.3781 1-4 EEL = 341290.3117 VDWAALS = 231225.7462 EELEC = -2881588.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 83344.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644378.1911 EKtot = 488670.7343 EPtot = -2133048.9254 BOND = 20383.6053 ANGLE = 54546.4150 DIHED = 76216.7541 1-4 NB = 25322.4170 1-4 EEL = 341301.4218 VDWAALS = 230514.3339 EELEC = -2881333.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 83345.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644375.1567 EKtot = 488332.2417 EPtot = -2132707.3984 BOND = 20577.2378 ANGLE = 54464.1805 DIHED = 76286.0084 1-4 NB = 25320.4269 1-4 EEL = 341161.1482 VDWAALS = 231408.4040 EELEC = -2881924.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 83346.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644379.2712 EKtot = 487582.9285 EPtot = -2131962.1997 BOND = 20508.7588 ANGLE = 54630.4129 DIHED = 76392.9955 1-4 NB = 25248.4366 1-4 EEL = 341624.6682 VDWAALS = 230511.6623 EELEC = -2880879.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 83347.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644370.9428 EKtot = 487905.7894 EPtot = -2132276.7322 BOND = 20483.6977 ANGLE = 54573.8835 DIHED = 76040.0417 1-4 NB = 25332.3471 1-4 EEL = 341673.5352 VDWAALS = 230716.5396 EELEC = -2881096.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 83348.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644372.1578 EKtot = 487861.0728 EPtot = -2132233.2307 BOND = 20471.0379 ANGLE = 54403.4619 DIHED = 76204.8957 1-4 NB = 25378.9134 1-4 EEL = 341425.1593 VDWAALS = 230268.9134 EELEC = -2880385.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 83349.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644376.6881 EKtot = 488731.9534 EPtot = -2133108.6415 BOND = 20439.1943 ANGLE = 54711.1397 DIHED = 76185.4959 1-4 NB = 25298.9138 1-4 EEL = 341199.9449 VDWAALS = 232209.0723 EELEC = -2883152.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 83350.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644373.3270 EKtot = 488180.2240 EPtot = -2132553.5510 BOND = 20607.2838 ANGLE = 54442.2592 DIHED = 76145.5915 1-4 NB = 25309.4720 1-4 EEL = 341369.6131 VDWAALS = 230580.1908 EELEC = -2881007.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 83351.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644370.5205 EKtot = 487931.5414 EPtot = -2132302.0619 BOND = 20557.9739 ANGLE = 54807.8797 DIHED = 76238.6776 1-4 NB = 25279.6843 1-4 EEL = 341096.4603 VDWAALS = 230919.1003 EELEC = -2881201.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 83352.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644377.9919 EKtot = 488684.0140 EPtot = -2133062.0059 BOND = 20498.9894 ANGLE = 54507.6524 DIHED = 76227.8845 1-4 NB = 25172.8878 1-4 EEL = 341206.0100 VDWAALS = 230892.5159 EELEC = -2881567.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 83353.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644376.7401 EKtot = 488206.0788 EPtot = -2132582.8189 BOND = 20425.5932 ANGLE = 54562.1277 DIHED = 76283.4097 1-4 NB = 25447.0264 1-4 EEL = 341489.8181 VDWAALS = 231998.5023 EELEC = -2882789.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 83354.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644372.9462 EKtot = 487229.1903 EPtot = -2131602.1365 BOND = 20499.3544 ANGLE = 54435.3971 DIHED = 76333.8751 1-4 NB = 25281.6579 1-4 EEL = 341104.5705 VDWAALS = 231604.5820 EELEC = -2880861.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 83355.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644370.4831 EKtot = 487463.9306 EPtot = -2131834.4137 BOND = 20518.8152 ANGLE = 54131.8174 DIHED = 76233.0195 1-4 NB = 25301.3240 1-4 EEL = 341461.0619 VDWAALS = 231335.0582 EELEC = -2880815.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 83356.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644362.2826 EKtot = 487992.1137 EPtot = -2132354.3962 BOND = 20460.0526 ANGLE = 54608.1442 DIHED = 76269.9127 1-4 NB = 25276.2758 1-4 EEL = 341340.1114 VDWAALS = 231578.8666 EELEC = -2881887.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 83357.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644364.8592 EKtot = 487090.2553 EPtot = -2131455.1145 BOND = 20683.0584 ANGLE = 54346.8831 DIHED = 76440.1092 1-4 NB = 25184.7310 1-4 EEL = 341203.3394 VDWAALS = 229859.1894 EELEC = -2879172.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 83358.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644374.5548 EKtot = 488954.8698 EPtot = -2133329.4247 BOND = 20299.0663 ANGLE = 54193.7031 DIHED = 76175.1350 1-4 NB = 25309.0717 1-4 EEL = 341416.8027 VDWAALS = 229151.4944 EELEC = -2879874.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 83359.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644371.5440 EKtot = 487682.5999 EPtot = -2132054.1439 BOND = 20381.7329 ANGLE = 54593.5929 DIHED = 76204.6258 1-4 NB = 25234.8712 1-4 EEL = 341017.8533 VDWAALS = 231361.2105 EELEC = -2880848.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 83360.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644372.7654 EKtot = 488187.5626 EPtot = -2132560.3280 BOND = 20574.0783 ANGLE = 54310.1996 DIHED = 76086.1639 1-4 NB = 25311.6052 1-4 EEL = 341184.4705 VDWAALS = 231671.8015 EELEC = -2881698.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 83361.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644374.3961 EKtot = 487739.1693 EPtot = -2132113.5654 BOND = 20364.5950 ANGLE = 54254.1200 DIHED = 75949.2706 1-4 NB = 25299.5499 1-4 EEL = 341246.9172 VDWAALS = 230534.3623 EELEC = -2879762.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 83362.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644369.4510 EKtot = 487298.2577 EPtot = -2131667.7087 BOND = 20693.0754 ANGLE = 54280.5955 DIHED = 76254.8207 1-4 NB = 25243.9999 1-4 EEL = 341306.7194 VDWAALS = 231056.3280 EELEC = -2880503.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 83363.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644368.8060 EKtot = 487364.7918 EPtot = -2131733.5977 BOND = 20546.3389 ANGLE = 54008.2289 DIHED = 76353.1615 1-4 NB = 25347.4205 1-4 EEL = 341505.0147 VDWAALS = 230573.7191 EELEC = -2880067.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 83364.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644374.1655 EKtot = 488317.4687 EPtot = -2132691.6342 BOND = 20530.8890 ANGLE = 54253.9113 DIHED = 76246.7588 1-4 NB = 25304.0060 1-4 EEL = 341255.8912 VDWAALS = 229788.6899 EELEC = -2880071.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 83365.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644370.3951 EKtot = 487895.9500 EPtot = -2132266.3451 BOND = 20419.0236 ANGLE = 54414.8591 DIHED = 76303.0635 1-4 NB = 25461.5482 1-4 EEL = 341567.3452 VDWAALS = 231027.1144 EELEC = -2881459.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 83366.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644362.7693 EKtot = 487338.8525 EPtot = -2131701.6218 BOND = 20694.3124 ANGLE = 54533.2390 DIHED = 76220.7995 1-4 NB = 25152.6968 1-4 EEL = 341224.9534 VDWAALS = 230898.9715 EELEC = -2880426.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 83367.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644367.8166 EKtot = 487811.1563 EPtot = -2132178.9730 BOND = 20529.9250 ANGLE = 54281.7820 DIHED = 76320.0946 1-4 NB = 25266.2233 1-4 EEL = 341201.6352 VDWAALS = 231078.0955 EELEC = -2880856.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 83368.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644371.4073 EKtot = 487902.6745 EPtot = -2132274.0818 BOND = 20677.3932 ANGLE = 54348.2643 DIHED = 76394.9729 1-4 NB = 25215.7975 1-4 EEL = 341071.1296 VDWAALS = 231266.6135 EELEC = -2881248.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 83369.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644371.4522 EKtot = 488070.9640 EPtot = -2132442.4162 BOND = 20596.2628 ANGLE = 54531.8140 DIHED = 76288.3828 1-4 NB = 25290.8125 1-4 EEL = 341244.8104 VDWAALS = 231196.7911 EELEC = -2881591.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 83370.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644373.8065 EKtot = 487532.5844 EPtot = -2131906.3909 BOND = 20556.5008 ANGLE = 54322.6019 DIHED = 76273.5742 1-4 NB = 25251.2103 1-4 EEL = 341304.2790 VDWAALS = 231056.8049 EELEC = -2880671.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 83371.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644364.1244 EKtot = 486716.2481 EPtot = -2131080.3726 BOND = 20531.0806 ANGLE = 54726.3727 DIHED = 76203.4274 1-4 NB = 25260.3199 1-4 EEL = 341201.6927 VDWAALS = 231722.9835 EELEC = -2880726.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 83372.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644373.4542 EKtot = 488159.1321 EPtot = -2132532.5863 BOND = 20515.1953 ANGLE = 54331.0522 DIHED = 76299.5473 1-4 NB = 25362.3125 1-4 EEL = 341382.6862 VDWAALS = 232118.3527 EELEC = -2882541.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 83373.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644374.6861 EKtot = 488613.2499 EPtot = -2132987.9360 BOND = 20161.2920 ANGLE = 54548.1917 DIHED = 76214.4762 1-4 NB = 25379.6658 1-4 EEL = 341257.2517 VDWAALS = 229335.3317 EELEC = -2879884.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 83374.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644368.4963 EKtot = 487453.7914 EPtot = -2131822.2877 BOND = 20753.3612 ANGLE = 54312.3153 DIHED = 76213.5923 1-4 NB = 25260.1361 1-4 EEL = 341272.7720 VDWAALS = 230807.2975 EELEC = -2880441.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 83375.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644371.2629 EKtot = 487982.0547 EPtot = -2132353.3176 BOND = 20285.3513 ANGLE = 54363.0302 DIHED = 76187.2506 1-4 NB = 25275.3944 1-4 EEL = 341298.7444 VDWAALS = 231071.0645 EELEC = -2880834.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 83376.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644373.4199 EKtot = 488967.4828 EPtot = -2133340.9027 BOND = 20309.0493 ANGLE = 54328.5900 DIHED = 76285.0089 1-4 NB = 25261.5306 1-4 EEL = 341527.3581 VDWAALS = 230774.9570 EELEC = -2881827.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 83377.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644369.0428 EKtot = 488050.6890 EPtot = -2132419.7318 BOND = 20504.4771 ANGLE = 54764.3533 DIHED = 76154.2527 1-4 NB = 25222.6070 1-4 EEL = 341266.3198 VDWAALS = 231852.4128 EELEC = -2882184.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 83378.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644372.3195 EKtot = 488023.8924 EPtot = -2132396.2120 BOND = 20689.8134 ANGLE = 54203.9103 DIHED = 76233.0533 1-4 NB = 25190.9347 1-4 EEL = 341180.8320 VDWAALS = 229455.2811 EELEC = -2879350.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 83379.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644370.1813 EKtot = 488320.2885 EPtot = -2132690.4698 BOND = 20683.1532 ANGLE = 54242.1069 DIHED = 76239.2475 1-4 NB = 25323.2898 1-4 EEL = 341137.9784 VDWAALS = 231084.6002 EELEC = -2881400.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 83380.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644373.0403 EKtot = 487939.6406 EPtot = -2132312.6809 BOND = 20609.6419 ANGLE = 54164.4354 DIHED = 76209.1610 1-4 NB = 25280.5599 1-4 EEL = 341199.9628 VDWAALS = 230502.6003 EELEC = -2880279.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 83381.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644373.1490 EKtot = 487276.1918 EPtot = -2131649.3408 BOND = 20569.5347 ANGLE = 54601.4882 DIHED = 76111.9411 1-4 NB = 25360.2455 1-4 EEL = 341368.8691 VDWAALS = 231028.2112 EELEC = -2880689.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 83382.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644373.6169 EKtot = 488338.3191 EPtot = -2132711.9360 BOND = 20453.1452 ANGLE = 54355.7398 DIHED = 76100.4899 1-4 NB = 25222.3868 1-4 EEL = 341170.0454 VDWAALS = 231212.8339 EELEC = -2881226.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 83383.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644374.2500 EKtot = 488490.6976 EPtot = -2132864.9475 BOND = 20402.1179 ANGLE = 54451.5294 DIHED = 76169.0299 1-4 NB = 25198.4594 1-4 EEL = 341423.8336 VDWAALS = 231976.9702 EELEC = -2882486.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 83384.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644378.3075 EKtot = 488202.7788 EPtot = -2132581.0863 BOND = 20539.0870 ANGLE = 54369.8501 DIHED = 76318.6260 1-4 NB = 25286.4067 1-4 EEL = 341313.1963 VDWAALS = 231218.9635 EELEC = -2881627.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 83385.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644376.7356 EKtot = 488486.2551 EPtot = -2132862.9907 BOND = 20436.3690 ANGLE = 54511.9299 DIHED = 76199.4617 1-4 NB = 25225.1299 1-4 EEL = 341385.4738 VDWAALS = 230521.0263 EELEC = -2881142.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 83386.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644372.9381 EKtot = 487791.6637 EPtot = -2132164.6018 BOND = 20514.8411 ANGLE = 54250.9971 DIHED = 76423.6433 1-4 NB = 25318.5479 1-4 EEL = 341370.4026 VDWAALS = 231175.0625 EELEC = -2881218.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 83387.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644374.6745 EKtot = 487537.9080 EPtot = -2131912.5825 BOND = 20497.3446 ANGLE = 54045.0838 DIHED = 76360.0540 1-4 NB = 25198.6998 1-4 EEL = 341475.8301 VDWAALS = 231078.9324 EELEC = -2880568.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 83388.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644366.9448 EKtot = 487566.9757 EPtot = -2131933.9205 BOND = 20358.2097 ANGLE = 54545.6178 DIHED = 76076.6576 1-4 NB = 25281.8686 1-4 EEL = 341403.8041 VDWAALS = 230166.2768 EELEC = -2879766.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 83389.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644367.2839 EKtot = 487494.8830 EPtot = -2131862.1669 BOND = 20571.5297 ANGLE = 54271.1177 DIHED = 76283.6137 1-4 NB = 25212.9753 1-4 EEL = 341174.6415 VDWAALS = 229964.2359 EELEC = -2879340.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 83390.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644373.0040 EKtot = 488045.6938 EPtot = -2132418.6978 BOND = 20366.6864 ANGLE = 54391.6886 DIHED = 76237.1685 1-4 NB = 25242.0423 1-4 EEL = 341251.5492 VDWAALS = 230214.7929 EELEC = -2880122.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 83391.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644372.5513 EKtot = 487987.9641 EPtot = -2132360.5154 BOND = 20302.1195 ANGLE = 54350.4346 DIHED = 76144.4539 1-4 NB = 25293.0969 1-4 EEL = 341659.9966 VDWAALS = 230036.9369 EELEC = -2880147.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 83392.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644374.0230 EKtot = 487826.1782 EPtot = -2132200.2012 BOND = 20568.0727 ANGLE = 54459.6394 DIHED = 76313.3938 1-4 NB = 25340.6931 1-4 EEL = 341232.2477 VDWAALS = 228878.4934 EELEC = -2878992.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 83393.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644377.4703 EKtot = 487993.9622 EPtot = -2132371.4325 BOND = 20280.3585 ANGLE = 54328.7843 DIHED = 76374.1000 1-4 NB = 25257.6523 1-4 EEL = 341285.3879 VDWAALS = 230288.8909 EELEC = -2880186.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 83394.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644377.1453 EKtot = 487515.5151 EPtot = -2131892.6604 BOND = 20467.9284 ANGLE = 54207.6286 DIHED = 76219.3942 1-4 NB = 25360.2798 1-4 EEL = 341319.1851 VDWAALS = 230357.8641 EELEC = -2879824.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 83395.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644372.3721 EKtot = 487801.5620 EPtot = -2132173.9341 BOND = 20491.6917 ANGLE = 54240.5960 DIHED = 76246.0716 1-4 NB = 25293.8907 1-4 EEL = 341100.8851 VDWAALS = 229349.6881 EELEC = -2878896.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 83396.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644371.9747 EKtot = 487655.8581 EPtot = -2132027.8328 BOND = 20513.1050 ANGLE = 54445.2190 DIHED = 76273.5055 1-4 NB = 25254.0000 1-4 EEL = 341054.3124 VDWAALS = 231576.0790 EELEC = -2881144.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 83397.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644370.5219 EKtot = 487553.2951 EPtot = -2131923.8171 BOND = 20327.8967 ANGLE = 54412.2307 DIHED = 76424.9624 1-4 NB = 25274.9448 1-4 EEL = 341217.6039 VDWAALS = 231143.5552 EELEC = -2880725.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 83398.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644371.8208 EKtot = 488316.3060 EPtot = -2132688.1267 BOND = 20349.6161 ANGLE = 54401.3610 DIHED = 76213.5888 1-4 NB = 25219.5344 1-4 EEL = 341227.2467 VDWAALS = 229787.3423 EELEC = -2879886.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 83399.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644379.3736 EKtot = 488348.5098 EPtot = -2132727.8835 BOND = 20649.9464 ANGLE = 54337.2374 DIHED = 76202.7912 1-4 NB = 25080.6627 1-4 EEL = 340979.3735 VDWAALS = 230491.1714 EELEC = -2880469.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 83400.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644373.8618 EKtot = 487881.8248 EPtot = -2132255.6866 BOND = 20419.5389 ANGLE = 54546.2689 DIHED = 76289.0049 1-4 NB = 25248.0976 1-4 EEL = 341452.5866 VDWAALS = 230555.6653 EELEC = -2880766.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 83400.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644374.9837 EKtot = 487803.3140 EPtot = -2132178.2977 BOND = 20479.2163 ANGLE = 54357.9654 DIHED = 76242.3482 1-4 NB = 25270.4250 1-4 EEL = 341259.4853 VDWAALS = 230640.9826 EELEC = -2880428.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 83400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.0818 EKtot = 447.5143 EPtot = 448.7044 BOND = 123.4358 ANGLE = 179.8672 DIHED = 97.0237 1-4 NB = 73.3178 1-4 EEL = 169.4897 VDWAALS = 710.8842 EELEC = 903.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.3489 Ewald error estimate: 0.1902E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11597.19 25.54 | Nonbond 31736.66 69.90 | Bond 11.83 0.03 | Angle 95.50 0.21 | Dihedral 388.00 0.85 | Shake 792.34 1.75 | RunMD 783.11 1.72 | Other 0.62 0.00 | ------------------------------ | Total 45405.25 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.08 9.15 | Build List 1409.26 3.10 | --------------------------------- | Total 5562.34 12.25 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16458.35 36.25 | Exclude Masked 444.97 0.98 | Other 1488.55 3.28 | --------------------------------- | Total 18391.87 40.51 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 521.01 1.15 | Grid Charges 544.96 1.20 | Scalar Sum 1975.57 4.35 | Gradient Sum 817.41 1.80 | FFT 3696.50 8.14 | --------------------------------- | Total 7555.45 16.64 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.59 0.46 | Image Reassign 17.27 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 226.62 0.50 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 47299.91 seconds | Master Total CPU time: 47305.85 seconds 13.14 hours | Master Setup wall time: 8 seconds | Master NonSetup wall time: 47438 seconds | Master Total wall time: 47446 seconds 13.18 hours