------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/15/2008 at 08:44:39 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod60.out | INPCRD: 116_1XCK_apo_temp320_prod59.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod60.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod60.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 = 80900.000 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) = 80901.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644407.4899 EKtot = 487285.8474 EPtot = -2131693.3372 BOND = 20454.6555 ANGLE = 54660.7974 DIHED = 76312.6516 1-4 NB = 25225.8674 1-4 EEL = 341281.9791 VDWAALS = 229731.2272 EELEC = -2879360.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 80902.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644412.2069 EKtot = 486893.5996 EPtot = -2131305.8065 BOND = 20548.0537 ANGLE = 54484.3229 DIHED = 76211.2832 1-4 NB = 25403.6290 1-4 EEL = 341508.0531 VDWAALS = 231244.6125 EELEC = -2880705.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 80903.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644412.8793 EKtot = 487760.0339 EPtot = -2132172.9132 BOND = 20299.8625 ANGLE = 54497.1172 DIHED = 76241.6160 1-4 NB = 25442.2805 1-4 EEL = 341444.2703 VDWAALS = 229824.9056 EELEC = -2879922.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 80904.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644410.1411 EKtot = 487702.3079 EPtot = -2132112.4490 BOND = 20491.9805 ANGLE = 54411.6276 DIHED = 76114.1576 1-4 NB = 25216.6938 1-4 EEL = 341189.9022 VDWAALS = 230540.3939 EELEC = -2880077.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 80905.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644406.8186 EKtot = 488295.9911 EPtot = -2132702.8096 BOND = 20551.3278 ANGLE = 54408.3211 DIHED = 76352.3949 1-4 NB = 25203.5820 1-4 EEL = 341227.0024 VDWAALS = 230253.1698 EELEC = -2880698.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 80906.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644408.8909 EKtot = 487786.6425 EPtot = -2132195.5334 BOND = 20497.6997 ANGLE = 54365.1533 DIHED = 76130.7273 1-4 NB = 25193.6008 1-4 EEL = 341129.0566 VDWAALS = 230969.7106 EELEC = -2880481.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 80907.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644401.2538 EKtot = 487389.1710 EPtot = -2131790.4248 BOND = 20480.4304 ANGLE = 54884.2130 DIHED = 76304.7447 1-4 NB = 25250.2686 1-4 EEL = 341195.7548 VDWAALS = 230173.3101 EELEC = -2880079.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 80908.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644412.9946 EKtot = 488335.3770 EPtot = -2132748.3715 BOND = 20557.6839 ANGLE = 54285.9029 DIHED = 76505.8246 1-4 NB = 25329.5803 1-4 EEL = 341171.1689 VDWAALS = 230772.1632 EELEC = -2881370.6954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 80909.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644413.4749 EKtot = 487710.2611 EPtot = -2132123.7360 BOND = 20493.3004 ANGLE = 54228.2953 DIHED = 76469.5232 1-4 NB = 25251.7159 1-4 EEL = 341475.8103 VDWAALS = 231340.0114 EELEC = -2881382.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 80910.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644408.7058 EKtot = 487676.3797 EPtot = -2132085.0855 BOND = 20470.6279 ANGLE = 54719.6478 DIHED = 76424.6527 1-4 NB = 25381.6281 1-4 EEL = 341071.7644 VDWAALS = 230468.2335 EELEC = -2880621.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 80911.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644410.5654 EKtot = 487107.9149 EPtot = -2131518.4802 BOND = 20530.6769 ANGLE = 54777.2904 DIHED = 76358.9859 1-4 NB = 25201.8324 1-4 EEL = 340962.6886 VDWAALS = 231438.4058 EELEC = -2880788.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 80912.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644408.8554 EKtot = 487788.4551 EPtot = -2132197.3105 BOND = 20502.0617 ANGLE = 54492.1667 DIHED = 76356.6918 1-4 NB = 25278.0106 1-4 EEL = 341087.9879 VDWAALS = 230726.9988 EELEC = -2880641.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 80913.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644406.8412 EKtot = 487751.5603 EPtot = -2132158.4015 BOND = 20608.3802 ANGLE = 54388.8096 DIHED = 76236.4382 1-4 NB = 25251.2874 1-4 EEL = 341514.2511 VDWAALS = 231060.1616 EELEC = -2881217.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 80914.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644408.9880 EKtot = 488242.8212 EPtot = -2132651.8092 BOND = 20687.3071 ANGLE = 54538.7657 DIHED = 76175.1055 1-4 NB = 25224.0756 1-4 EEL = 341160.6504 VDWAALS = 230643.4923 EELEC = -2881081.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 80915.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644409.0193 EKtot = 488130.5091 EPtot = -2132539.5284 BOND = 20619.7531 ANGLE = 54456.0818 DIHED = 76214.2577 1-4 NB = 25115.3968 1-4 EEL = 341244.9065 VDWAALS = 230593.9110 EELEC = -2880783.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 80916.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644411.6798 EKtot = 487466.6639 EPtot = -2131878.3437 BOND = 20523.1882 ANGLE = 54406.9171 DIHED = 76149.3595 1-4 NB = 25314.6449 1-4 EEL = 341293.2593 VDWAALS = 231166.8778 EELEC = -2880732.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 80917.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644408.9765 EKtot = 487429.0012 EPtot = -2131837.9777 BOND = 20234.2940 ANGLE = 54584.2113 DIHED = 76425.4457 1-4 NB = 25281.7943 1-4 EEL = 341341.9254 VDWAALS = 231345.6343 EELEC = -2881051.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 80918.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644410.5040 EKtot = 488014.9990 EPtot = -2132425.5029 BOND = 20519.4392 ANGLE = 54588.7262 DIHED = 76226.6932 1-4 NB = 25229.7968 1-4 EEL = 341285.4491 VDWAALS = 230942.6701 EELEC = -2881218.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 80919.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644407.2157 EKtot = 487465.4633 EPtot = -2131872.6790 BOND = 20755.9175 ANGLE = 54664.1715 DIHED = 76255.1040 1-4 NB = 25230.6195 1-4 EEL = 341161.7132 VDWAALS = 230923.9486 EELEC = -2880864.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 80920.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644408.1887 EKtot = 488123.7357 EPtot = -2132531.9244 BOND = 20758.8203 ANGLE = 54304.9090 DIHED = 76143.5835 1-4 NB = 25416.2123 1-4 EEL = 341588.6411 VDWAALS = 230811.3653 EELEC = -2881555.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 80921.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644407.5815 EKtot = 487750.4265 EPtot = -2132158.0080 BOND = 20472.8004 ANGLE = 54647.8665 DIHED = 76123.5155 1-4 NB = 25291.8230 1-4 EEL = 341364.6044 VDWAALS = 230299.6958 EELEC = -2880358.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 80922.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644408.6790 EKtot = 486951.9982 EPtot = -2131360.6772 BOND = 20461.5073 ANGLE = 54438.6255 DIHED = 76125.0365 1-4 NB = 25346.3417 1-4 EEL = 341353.4492 VDWAALS = 231701.7996 EELEC = -2880787.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 80923.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644408.5382 EKtot = 488125.7809 EPtot = -2132534.3192 BOND = 20643.8796 ANGLE = 54497.3682 DIHED = 76244.3834 1-4 NB = 25251.2155 1-4 EEL = 341291.7670 VDWAALS = 231213.9461 EELEC = -2881676.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 80924.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644414.0525 EKtot = 488446.4546 EPtot = -2132860.5071 BOND = 20510.1936 ANGLE = 54287.8142 DIHED = 76154.3942 1-4 NB = 25323.4846 1-4 EEL = 341266.8929 VDWAALS = 231057.8853 EELEC = -2881461.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 80925.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644409.5059 EKtot = 487949.7598 EPtot = -2132359.2657 BOND = 20518.5939 ANGLE = 54301.2673 DIHED = 76350.2326 1-4 NB = 25311.5274 1-4 EEL = 341398.6961 VDWAALS = 230149.1763 EELEC = -2880388.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 80926.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644406.7043 EKtot = 488062.6059 EPtot = -2132469.3102 BOND = 20465.8729 ANGLE = 54415.9103 DIHED = 76210.1746 1-4 NB = 25322.6800 1-4 EEL = 341179.7730 VDWAALS = 229993.0358 EELEC = -2880056.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 80927.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644406.2434 EKtot = 487727.1202 EPtot = -2132133.3635 BOND = 20493.3872 ANGLE = 54776.6803 DIHED = 76170.8486 1-4 NB = 25322.0370 1-4 EEL = 340907.3609 VDWAALS = 230092.6868 EELEC = -2879896.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 80928.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644405.7123 EKtot = 487454.1047 EPtot = -2131859.8170 BOND = 20475.0615 ANGLE = 54575.4915 DIHED = 76203.3927 1-4 NB = 25176.5935 1-4 EEL = 341362.8430 VDWAALS = 230638.8247 EELEC = -2880292.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 80929.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644405.4047 EKtot = 487884.4145 EPtot = -2132289.8191 BOND = 20612.0665 ANGLE = 54261.0279 DIHED = 76281.1581 1-4 NB = 25227.3053 1-4 EEL = 341472.5021 VDWAALS = 229351.0808 EELEC = -2879494.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 80930.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644414.2160 EKtot = 487744.4666 EPtot = -2132158.6826 BOND = 20350.1124 ANGLE = 54447.6757 DIHED = 76260.2693 1-4 NB = 25266.7941 1-4 EEL = 341091.5504 VDWAALS = 231847.5150 EELEC = -2881422.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 80931.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644408.9715 EKtot = 488041.1037 EPtot = -2132450.0752 BOND = 20578.9915 ANGLE = 54472.9860 DIHED = 76278.3041 1-4 NB = 25194.4198 1-4 EEL = 341252.2059 VDWAALS = 231445.5978 EELEC = -2881672.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 80932.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644408.2626 EKtot = 488377.3683 EPtot = -2132785.6309 BOND = 20541.6834 ANGLE = 54253.8412 DIHED = 76092.3792 1-4 NB = 25262.9348 1-4 EEL = 341119.8986 VDWAALS = 230872.4283 EELEC = -2880928.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 80933.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644405.1019 EKtot = 487578.3879 EPtot = -2131983.4898 BOND = 20547.8852 ANGLE = 54318.3218 DIHED = 76272.7174 1-4 NB = 25238.7540 1-4 EEL = 341161.8310 VDWAALS = 230690.0714 EELEC = -2880213.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 80934.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644413.9121 EKtot = 487554.3404 EPtot = -2131968.2525 BOND = 20252.2240 ANGLE = 54389.7838 DIHED = 76364.3481 1-4 NB = 25343.2379 1-4 EEL = 341263.6584 VDWAALS = 231529.0718 EELEC = -2881110.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 80935.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644402.0725 EKtot = 487405.2901 EPtot = -2131807.3626 BOND = 20401.4347 ANGLE = 54623.1753 DIHED = 76137.1454 1-4 NB = 25334.2118 1-4 EEL = 341278.5110 VDWAALS = 230657.6441 EELEC = -2880239.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 80936.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644407.7441 EKtot = 487947.2590 EPtot = -2132355.0031 BOND = 20445.2889 ANGLE = 54269.2542 DIHED = 76189.6501 1-4 NB = 25376.7126 1-4 EEL = 341410.3407 VDWAALS = 230064.2541 EELEC = -2880110.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 80937.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644408.8658 EKtot = 487565.6628 EPtot = -2131974.5286 BOND = 20466.9289 ANGLE = 54328.7041 DIHED = 76285.5372 1-4 NB = 25375.8304 1-4 EEL = 341441.4443 VDWAALS = 229445.0328 EELEC = -2879318.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 80938.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644411.7066 EKtot = 487874.9498 EPtot = -2132286.6564 BOND = 20385.7092 ANGLE = 54538.0320 DIHED = 76168.3275 1-4 NB = 25350.3317 1-4 EEL = 341410.2352 VDWAALS = 231238.1300 EELEC = -2881377.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 80939.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644412.4336 EKtot = 487238.1369 EPtot = -2131650.5705 BOND = 20374.7743 ANGLE = 54742.4111 DIHED = 76179.4431 1-4 NB = 25435.8444 1-4 EEL = 341479.5639 VDWAALS = 229943.5508 EELEC = -2879806.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 80940.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644410.6246 EKtot = 488210.1866 EPtot = -2132620.8112 BOND = 20377.2754 ANGLE = 54664.5496 DIHED = 76190.7681 1-4 NB = 25308.3161 1-4 EEL = 341085.3479 VDWAALS = 231445.3458 EELEC = -2881692.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 80941.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644400.7146 EKtot = 488088.5533 EPtot = -2132489.2678 BOND = 20420.7612 ANGLE = 54580.8659 DIHED = 76291.6575 1-4 NB = 25237.6850 1-4 EEL = 341140.3677 VDWAALS = 230030.9883 EELEC = -2880191.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 80942.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644403.7255 EKtot = 488001.4083 EPtot = -2132405.1338 BOND = 20538.8363 ANGLE = 54404.8324 DIHED = 76209.7754 1-4 NB = 25259.7989 1-4 EEL = 341177.4479 VDWAALS = 232521.7817 EELEC = -2882517.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 80943.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644409.4748 EKtot = 487958.7914 EPtot = -2132368.2662 BOND = 20431.4711 ANGLE = 54392.5807 DIHED = 76259.4686 1-4 NB = 25292.1651 1-4 EEL = 341229.5092 VDWAALS = 230841.0444 EELEC = -2880814.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 80944.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644415.5402 EKtot = 487862.4141 EPtot = -2132277.9543 BOND = 20550.6874 ANGLE = 54187.0797 DIHED = 76214.4747 1-4 NB = 25318.4658 1-4 EEL = 341213.2493 VDWAALS = 230406.7427 EELEC = -2880168.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 80945.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644409.6587 EKtot = 487427.0254 EPtot = -2131836.6841 BOND = 20339.4243 ANGLE = 54422.7464 DIHED = 76338.3232 1-4 NB = 25356.8836 1-4 EEL = 341390.8241 VDWAALS = 230379.7894 EELEC = -2880064.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 80946.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644410.9482 EKtot = 487572.6331 EPtot = -2131983.5812 BOND = 20454.1789 ANGLE = 54342.1897 DIHED = 76167.5951 1-4 NB = 25286.3706 1-4 EEL = 341287.1160 VDWAALS = 230785.7306 EELEC = -2880306.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 80947.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644411.2293 EKtot = 488307.4146 EPtot = -2132718.6439 BOND = 20399.4976 ANGLE = 54423.1215 DIHED = 76224.9881 1-4 NB = 25298.3559 1-4 EEL = 341157.8436 VDWAALS = 229977.1234 EELEC = -2880199.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 80948.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644412.3962 EKtot = 488030.9838 EPtot = -2132443.3800 BOND = 20420.0816 ANGLE = 54465.2224 DIHED = 76239.7603 1-4 NB = 25236.4468 1-4 EEL = 341453.5224 VDWAALS = 232389.3110 EELEC = -2882647.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 80949.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644406.5039 EKtot = 487889.7989 EPtot = -2132296.3028 BOND = 20307.8845 ANGLE = 54598.0592 DIHED = 76255.6778 1-4 NB = 25373.0293 1-4 EEL = 341205.0255 VDWAALS = 231021.3597 EELEC = -2881057.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 80950.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644406.1206 EKtot = 487103.0256 EPtot = -2131509.1462 BOND = 20340.7326 ANGLE = 54358.1632 DIHED = 76317.1835 1-4 NB = 25235.4936 1-4 EEL = 341291.1411 VDWAALS = 230083.3174 EELEC = -2879135.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 80951.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644414.4204 EKtot = 488562.3272 EPtot = -2132976.7476 BOND = 20377.7132 ANGLE = 54146.6747 DIHED = 76407.8273 1-4 NB = 25176.5641 1-4 EEL = 341326.6160 VDWAALS = 231888.9607 EELEC = -2882301.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 80952.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644410.3706 EKtot = 487599.1407 EPtot = -2132009.5114 BOND = 20436.3954 ANGLE = 54385.3124 DIHED = 76251.7766 1-4 NB = 25379.2106 1-4 EEL = 341350.3108 VDWAALS = 230722.8797 EELEC = -2880535.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 80953.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644410.3547 EKtot = 487344.7560 EPtot = -2131755.1107 BOND = 20596.1548 ANGLE = 54069.9025 DIHED = 76364.1503 1-4 NB = 25226.2382 1-4 EEL = 341160.1160 VDWAALS = 230926.3413 EELEC = -2880098.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 80954.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644404.3887 EKtot = 487007.8046 EPtot = -2131412.1933 BOND = 20589.2460 ANGLE = 54365.6399 DIHED = 76143.7965 1-4 NB = 25321.4802 1-4 EEL = 341198.7251 VDWAALS = 230425.0191 EELEC = -2879456.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 80955.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644415.6295 EKtot = 488345.8492 EPtot = -2132761.4786 BOND = 20547.9602 ANGLE = 54660.3831 DIHED = 76250.0512 1-4 NB = 25169.8182 1-4 EEL = 341151.3876 VDWAALS = 229900.4309 EELEC = -2880441.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 80956.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644415.4547 EKtot = 487034.5667 EPtot = -2131450.0214 BOND = 20577.9735 ANGLE = 54586.0572 DIHED = 76366.4948 1-4 NB = 25233.0149 1-4 EEL = 341023.0715 VDWAALS = 230165.9795 EELEC = -2879402.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 80957.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644413.1319 EKtot = 487643.7142 EPtot = -2132056.8461 BOND = 20548.6811 ANGLE = 54609.1732 DIHED = 76157.2408 1-4 NB = 25303.3615 1-4 EEL = 341180.7659 VDWAALS = 230142.7542 EELEC = -2879998.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 80958.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644410.3524 EKtot = 488396.2210 EPtot = -2132806.5735 BOND = 20578.4949 ANGLE = 54715.3795 DIHED = 76151.7338 1-4 NB = 25257.7126 1-4 EEL = 341097.5671 VDWAALS = 230767.6690 EELEC = -2881375.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 80959.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644417.6274 EKtot = 488392.2489 EPtot = -2132809.8763 BOND = 20533.1399 ANGLE = 54513.9040 DIHED = 76262.6642 1-4 NB = 25410.6165 1-4 EEL = 341004.9361 VDWAALS = 230188.5794 EELEC = -2880723.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 80960.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644411.7741 EKtot = 487797.2626 EPtot = -2132209.0366 BOND = 20661.8779 ANGLE = 54354.0870 DIHED = 76370.2272 1-4 NB = 25174.4252 1-4 EEL = 341341.9866 VDWAALS = 230852.6277 EELEC = -2880964.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 80961.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644414.6248 EKtot = 488336.8214 EPtot = -2132751.4462 BOND = 20282.7234 ANGLE = 54634.6476 DIHED = 76118.3006 1-4 NB = 25409.3571 1-4 EEL = 341295.9748 VDWAALS = 230994.2302 EELEC = -2881486.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 80962.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644408.2680 EKtot = 487346.1614 EPtot = -2131754.4293 BOND = 20429.9574 ANGLE = 54849.8978 DIHED = 76173.7200 1-4 NB = 25176.7922 1-4 EEL = 341007.9053 VDWAALS = 231326.2920 EELEC = -2880718.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 80963.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644407.0433 EKtot = 486781.1543 EPtot = -2131188.1977 BOND = 20694.8934 ANGLE = 54378.4402 DIHED = 76207.4847 1-4 NB = 25311.2450 1-4 EEL = 341266.5067 VDWAALS = 231276.4266 EELEC = -2880323.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 80964.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644413.3312 EKtot = 488532.7488 EPtot = -2132946.0800 BOND = 20646.7787 ANGLE = 54398.1547 DIHED = 76321.0856 1-4 NB = 25310.3653 1-4 EEL = 341047.6904 VDWAALS = 229625.8385 EELEC = -2880295.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 80965.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644411.6295 EKtot = 487477.7337 EPtot = -2131889.3632 BOND = 20535.5068 ANGLE = 54668.8183 DIHED = 76326.3640 1-4 NB = 25348.7151 1-4 EEL = 340881.8288 VDWAALS = 231516.3299 EELEC = -2881166.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 80966.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644420.4255 EKtot = 488590.9300 EPtot = -2133011.3556 BOND = 20802.5854 ANGLE = 54084.8644 DIHED = 76282.7886 1-4 NB = 25253.9549 1-4 EEL = 340861.6169 VDWAALS = 231361.3166 EELEC = -2881658.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 80967.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644413.8490 EKtot = 487711.8079 EPtot = -2132125.6569 BOND = 20664.0088 ANGLE = 54338.9143 DIHED = 76201.8244 1-4 NB = 25220.0147 1-4 EEL = 340895.6696 VDWAALS = 230927.2016 EELEC = -2880373.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 80968.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644421.1952 EKtot = 488203.8535 EPtot = -2132625.0487 BOND = 20577.5184 ANGLE = 54429.8637 DIHED = 76270.0074 1-4 NB = 25156.3991 1-4 EEL = 340903.9892 VDWAALS = 231212.8196 EELEC = -2881175.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 80969.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644415.4949 EKtot = 488357.1168 EPtot = -2132772.6117 BOND = 20554.5352 ANGLE = 54628.9919 DIHED = 76135.9675 1-4 NB = 25345.9195 1-4 EEL = 341293.8235 VDWAALS = 230376.4514 EELEC = -2881108.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 80970.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644410.9922 EKtot = 488094.6682 EPtot = -2132505.6604 BOND = 20441.4459 ANGLE = 54671.8848 DIHED = 76047.5339 1-4 NB = 25139.7374 1-4 EEL = 340727.3227 VDWAALS = 230042.4400 EELEC = -2879576.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 80971.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644408.2079 EKtot = 488175.0345 EPtot = -2132583.2424 BOND = 20553.3868 ANGLE = 54288.8457 DIHED = 76155.3977 1-4 NB = 25279.7898 1-4 EEL = 341163.0824 VDWAALS = 230306.8045 EELEC = -2880330.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 80972.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644409.5841 EKtot = 487996.7808 EPtot = -2132406.3650 BOND = 20418.4456 ANGLE = 54303.9260 DIHED = 76240.3055 1-4 NB = 25264.7741 1-4 EEL = 341051.2668 VDWAALS = 231599.2913 EELEC = -2881284.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 80973.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644407.5911 EKtot = 488233.9115 EPtot = -2132641.5026 BOND = 20467.0885 ANGLE = 54203.0372 DIHED = 76413.2121 1-4 NB = 25308.9202 1-4 EEL = 341286.6018 VDWAALS = 232397.2284 EELEC = -2882717.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 80974.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644405.9314 EKtot = 488116.8795 EPtot = -2132522.8109 BOND = 20646.2297 ANGLE = 54479.0742 DIHED = 76231.6492 1-4 NB = 25279.5835 1-4 EEL = 341374.0643 VDWAALS = 230961.8437 EELEC = -2881495.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 80975.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644400.3898 EKtot = 486709.2435 EPtot = -2131109.6333 BOND = 20545.5524 ANGLE = 54382.6935 DIHED = 76190.3925 1-4 NB = 25225.8315 1-4 EEL = 341342.1940 VDWAALS = 229896.0576 EELEC = -2878692.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 80976.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644408.6688 EKtot = 487663.3039 EPtot = -2132071.9728 BOND = 20245.6894 ANGLE = 54554.9009 DIHED = 76225.0407 1-4 NB = 25370.9307 1-4 EEL = 341069.8066 VDWAALS = 230135.3179 EELEC = -2879673.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 80977.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644411.0530 EKtot = 488283.9311 EPtot = -2132694.9842 BOND = 20285.6401 ANGLE = 54415.8310 DIHED = 76131.0303 1-4 NB = 25336.7317 1-4 EEL = 341366.3000 VDWAALS = 230270.6401 EELEC = -2880501.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 80978.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644408.7942 EKtot = 487698.9223 EPtot = -2132107.7165 BOND = 20545.7608 ANGLE = 54375.6255 DIHED = 76220.5090 1-4 NB = 25332.0950 1-4 EEL = 341240.0969 VDWAALS = 231312.0604 EELEC = -2881133.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 80979.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644409.7484 EKtot = 488329.6959 EPtot = -2132739.4442 BOND = 20556.2595 ANGLE = 54249.1227 DIHED = 76269.5683 1-4 NB = 25242.0267 1-4 EEL = 341090.7065 VDWAALS = 229478.7918 EELEC = -2879625.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 80980.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644408.1454 EKtot = 487754.4299 EPtot = -2132162.5752 BOND = 20512.9828 ANGLE = 54503.1207 DIHED = 76186.3544 1-4 NB = 25283.6608 1-4 EEL = 340893.8345 VDWAALS = 230226.2692 EELEC = -2879768.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 80981.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644410.5613 EKtot = 487072.5827 EPtot = -2131483.1440 BOND = 20530.6429 ANGLE = 54427.8391 DIHED = 76089.8412 1-4 NB = 25248.4456 1-4 EEL = 341221.4050 VDWAALS = 230500.6093 EELEC = -2879501.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 80982.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644411.7412 EKtot = 487879.9328 EPtot = -2132291.6739 BOND = 20369.2574 ANGLE = 54366.4243 DIHED = 76118.0838 1-4 NB = 25300.5204 1-4 EEL = 341213.0250 VDWAALS = 232101.2419 EELEC = -2881760.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 80983.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644412.3027 EKtot = 488617.9439 EPtot = -2133030.2467 BOND = 20584.2293 ANGLE = 54441.6029 DIHED = 76168.5461 1-4 NB = 25229.9738 1-4 EEL = 341108.7763 VDWAALS = 230315.6073 EELEC = -2880878.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 80984.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644408.3903 EKtot = 487800.9027 EPtot = -2132209.2930 BOND = 20615.3222 ANGLE = 54406.9040 DIHED = 76157.7513 1-4 NB = 25219.9523 1-4 EEL = 341287.0757 VDWAALS = 230500.5858 EELEC = -2880396.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 80985.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644406.4838 EKtot = 487189.3868 EPtot = -2131595.8706 BOND = 20288.8047 ANGLE = 54585.2655 DIHED = 76095.6362 1-4 NB = 25228.1629 1-4 EEL = 341326.7309 VDWAALS = 230044.9745 EELEC = -2879165.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 80986.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644407.7886 EKtot = 487807.4645 EPtot = -2132215.2531 BOND = 20599.2327 ANGLE = 54159.3359 DIHED = 76139.5744 1-4 NB = 25281.4258 1-4 EEL = 341402.9618 VDWAALS = 231088.6079 EELEC = -2880886.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 80987.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644408.1328 EKtot = 487605.3440 EPtot = -2132013.4768 BOND = 20386.9454 ANGLE = 54155.7578 DIHED = 76121.0572 1-4 NB = 25451.9618 1-4 EEL = 341409.0057 VDWAALS = 230320.2803 EELEC = -2879858.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 80988.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644408.7865 EKtot = 488015.5156 EPtot = -2132424.3020 BOND = 20413.2857 ANGLE = 54163.2706 DIHED = 76399.9010 1-4 NB = 25239.9162 1-4 EEL = 341046.3318 VDWAALS = 229930.2698 EELEC = -2879617.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 80989.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644404.6264 EKtot = 487574.6365 EPtot = -2131979.2629 BOND = 20477.0917 ANGLE = 54476.1232 DIHED = 76012.7732 1-4 NB = 25315.3547 1-4 EEL = 341229.6726 VDWAALS = 230094.4609 EELEC = -2879584.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 80990.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644405.5425 EKtot = 487099.8837 EPtot = -2131505.4261 BOND = 20479.9600 ANGLE = 54332.3011 DIHED = 76177.6096 1-4 NB = 25378.8776 1-4 EEL = 341450.9459 VDWAALS = 230130.7908 EELEC = -2879455.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 80991.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644407.7477 EKtot = 487291.6421 EPtot = -2131699.3898 BOND = 20532.6969 ANGLE = 54253.5763 DIHED = 76192.9380 1-4 NB = 25231.2926 1-4 EEL = 341188.0922 VDWAALS = 230485.8469 EELEC = -2879583.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 80992.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644407.3458 EKtot = 487856.3184 EPtot = -2132263.6642 BOND = 20590.6292 ANGLE = 54230.7892 DIHED = 76208.9162 1-4 NB = 25394.7175 1-4 EEL = 341452.9976 VDWAALS = 229345.1674 EELEC = -2879486.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 80993.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644402.6711 EKtot = 487347.4118 EPtot = -2131750.0829 BOND = 20532.9700 ANGLE = 54066.9633 DIHED = 76186.9314 1-4 NB = 25284.9973 1-4 EEL = 341343.1695 VDWAALS = 229892.2735 EELEC = -2879057.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 80994.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644403.9012 EKtot = 488183.4337 EPtot = -2132587.3349 BOND = 20511.6199 ANGLE = 54483.3847 DIHED = 76110.8555 1-4 NB = 25163.4613 1-4 EEL = 340990.6741 VDWAALS = 231672.7070 EELEC = -2881520.0375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 80995.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644408.8922 EKtot = 487254.4984 EPtot = -2131663.3905 BOND = 20343.0164 ANGLE = 54257.9642 DIHED = 76161.4009 1-4 NB = 25319.2120 1-4 EEL = 341396.3656 VDWAALS = 230571.8724 EELEC = -2879713.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 80996.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644405.8468 EKtot = 487560.6887 EPtot = -2131966.5355 BOND = 20451.9657 ANGLE = 54327.3179 DIHED = 76307.1078 1-4 NB = 25369.7211 1-4 EEL = 341331.3115 VDWAALS = 231325.4099 EELEC = -2881079.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 80997.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644410.1631 EKtot = 487536.2166 EPtot = -2131946.3797 BOND = 20519.2118 ANGLE = 54502.3603 DIHED = 76370.2369 1-4 NB = 25333.7853 1-4 EEL = 341117.1804 VDWAALS = 230127.6656 EELEC = -2879916.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 80998.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644409.7870 EKtot = 487607.6178 EPtot = -2132017.4048 BOND = 20464.5206 ANGLE = 54319.7488 DIHED = 76257.7637 1-4 NB = 25366.1658 1-4 EEL = 341022.2588 VDWAALS = 230762.1792 EELEC = -2880210.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 80999.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644402.1338 EKtot = 487659.8039 EPtot = -2132061.9376 BOND = 20752.6277 ANGLE = 54486.2796 DIHED = 76265.6130 1-4 NB = 25303.6310 1-4 EEL = 341201.6552 VDWAALS = 230543.6408 EELEC = -2880615.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 81000.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644414.8164 EKtot = 488799.1263 EPtot = -2133213.9427 BOND = 20354.4921 ANGLE = 54080.1246 DIHED = 76347.4491 1-4 NB = 25277.1997 1-4 EEL = 341240.1916 VDWAALS = 230350.5541 EELEC = -2880863.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 81001.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644404.9196 EKtot = 488360.5041 EPtot = -2132765.4237 BOND = 20363.4684 ANGLE = 54523.9096 DIHED = 76152.7202 1-4 NB = 25370.4602 1-4 EEL = 341280.7268 VDWAALS = 230222.0117 EELEC = -2880678.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 81002.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644400.6974 EKtot = 487557.7752 EPtot = -2131958.4726 BOND = 20660.1946 ANGLE = 54131.4359 DIHED = 76185.6844 1-4 NB = 25320.4422 1-4 EEL = 341140.7593 VDWAALS = 230800.3867 EELEC = -2880197.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 81003.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644409.4505 EKtot = 488291.9530 EPtot = -2132701.4035 BOND = 20368.6509 ANGLE = 54363.5236 DIHED = 76148.2450 1-4 NB = 25089.7003 1-4 EEL = 341049.3376 VDWAALS = 231318.8199 EELEC = -2881039.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 81004.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644409.6863 EKtot = 488039.8949 EPtot = -2132449.5813 BOND = 20605.0020 ANGLE = 54529.6154 DIHED = 76211.4242 1-4 NB = 25237.7935 1-4 EEL = 341047.5734 VDWAALS = 230395.7803 EELEC = -2880476.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 81005.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644412.2433 EKtot = 487746.0192 EPtot = -2132158.2625 BOND = 20698.6614 ANGLE = 54307.0277 DIHED = 76368.1349 1-4 NB = 25184.7487 1-4 EEL = 341017.0108 VDWAALS = 230977.1518 EELEC = -2880710.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 81006.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644407.2710 EKtot = 487621.1585 EPtot = -2132028.4294 BOND = 20615.0597 ANGLE = 54207.9585 DIHED = 76283.2008 1-4 NB = 25323.8811 1-4 EEL = 341316.2625 VDWAALS = 229424.1156 EELEC = -2879198.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 81007.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644409.6470 EKtot = 488063.0662 EPtot = -2132472.7132 BOND = 20480.9923 ANGLE = 54464.0203 DIHED = 76205.7250 1-4 NB = 25308.5336 1-4 EEL = 341132.2060 VDWAALS = 230483.9724 EELEC = -2880548.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 81008.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644412.1823 EKtot = 487652.5359 EPtot = -2132064.7182 BOND = 20553.4203 ANGLE = 54366.4744 DIHED = 76384.6323 1-4 NB = 25188.2760 1-4 EEL = 341245.0587 VDWAALS = 230936.2262 EELEC = -2880738.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 81009.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644410.1691 EKtot = 487770.0004 EPtot = -2132180.1694 BOND = 20375.5367 ANGLE = 54626.8645 DIHED = 76278.1295 1-4 NB = 25325.5487 1-4 EEL = 341429.4424 VDWAALS = 231196.0517 EELEC = -2881411.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 81010.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644415.0009 EKtot = 488357.3861 EPtot = -2132772.3870 BOND = 20669.7019 ANGLE = 54349.3083 DIHED = 76289.5514 1-4 NB = 25251.2230 1-4 EEL = 340876.6783 VDWAALS = 230244.5095 EELEC = -2880453.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 81011.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644417.7054 EKtot = 488033.9930 EPtot = -2132451.6983 BOND = 20603.7381 ANGLE = 54379.5488 DIHED = 76206.3128 1-4 NB = 25412.0052 1-4 EEL = 341227.7570 VDWAALS = 231127.2652 EELEC = -2881408.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 81012.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644410.9181 EKtot = 487414.2564 EPtot = -2131825.1746 BOND = 20524.5350 ANGLE = 54377.4221 DIHED = 76298.6540 1-4 NB = 25334.2433 1-4 EEL = 341168.3417 VDWAALS = 231025.7633 EELEC = -2880554.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 81013.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644417.6776 EKtot = 487779.7423 EPtot = -2132197.4199 BOND = 20418.6610 ANGLE = 54343.1918 DIHED = 76300.6626 1-4 NB = 25331.4644 1-4 EEL = 341209.6497 VDWAALS = 232110.3120 EELEC = -2881911.3613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 81014.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644412.7914 EKtot = 488335.5431 EPtot = -2132748.3346 BOND = 20559.4521 ANGLE = 54209.0722 DIHED = 76327.3071 1-4 NB = 25225.5980 1-4 EEL = 340908.6238 VDWAALS = 230536.9192 EELEC = -2880515.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 81015.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644412.6927 EKtot = 488416.7909 EPtot = -2132829.4836 BOND = 20422.7844 ANGLE = 54051.6699 DIHED = 76365.7777 1-4 NB = 25278.3873 1-4 EEL = 341106.2435 VDWAALS = 230531.0346 EELEC = -2880585.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 81016.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644408.6770 EKtot = 488186.4052 EPtot = -2132595.0821 BOND = 20307.7306 ANGLE = 54546.6970 DIHED = 76283.1274 1-4 NB = 25308.7788 1-4 EEL = 340903.5306 VDWAALS = 230879.9433 EELEC = -2880824.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 81017.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644415.8269 EKtot = 488485.5808 EPtot = -2132901.4077 BOND = 20502.2071 ANGLE = 54315.3080 DIHED = 76263.8651 1-4 NB = 25181.1754 1-4 EEL = 341217.2366 VDWAALS = 230683.1126 EELEC = -2881064.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 81018.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644405.4881 EKtot = 488544.8428 EPtot = -2132950.3309 BOND = 20656.6452 ANGLE = 54448.7472 DIHED = 76329.3617 1-4 NB = 25252.8649 1-4 EEL = 341124.2660 VDWAALS = 231854.6381 EELEC = -2882616.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 81019.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644406.1318 EKtot = 487672.9473 EPtot = -2132079.0790 BOND = 20280.9867 ANGLE = 54560.8399 DIHED = 76286.2476 1-4 NB = 25297.2676 1-4 EEL = 341160.9682 VDWAALS = 230647.0602 EELEC = -2880312.4492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 81020.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644409.6492 EKtot = 487611.8952 EPtot = -2132021.5444 BOND = 20377.7076 ANGLE = 54277.9350 DIHED = 76306.7047 1-4 NB = 25269.1934 1-4 EEL = 341381.0198 VDWAALS = 231293.7644 EELEC = -2880927.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 81021.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644410.7624 EKtot = 487757.2370 EPtot = -2132167.9994 BOND = 20433.7743 ANGLE = 54095.0282 DIHED = 75978.8759 1-4 NB = 25428.3723 1-4 EEL = 341650.1243 VDWAALS = 230270.9226 EELEC = -2880025.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 81022.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644410.2120 EKtot = 487902.9758 EPtot = -2132313.1877 BOND = 20279.8381 ANGLE = 54346.5702 DIHED = 76243.2441 1-4 NB = 25328.3765 1-4 EEL = 341423.6618 VDWAALS = 230467.7924 EELEC = -2880402.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 81023.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644409.0509 EKtot = 487211.7055 EPtot = -2131620.7564 BOND = 20458.6330 ANGLE = 54155.6660 DIHED = 76212.2968 1-4 NB = 25267.3593 1-4 EEL = 341236.1905 VDWAALS = 230089.7620 EELEC = -2879040.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 81024.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644406.6346 EKtot = 487557.9461 EPtot = -2131964.5807 BOND = 20348.2127 ANGLE = 54336.1066 DIHED = 76188.0909 1-4 NB = 25194.8244 1-4 EEL = 340988.0673 VDWAALS = 230547.8363 EELEC = -2879567.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 81025.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644409.3697 EKtot = 487811.7483 EPtot = -2132221.1179 BOND = 20553.2050 ANGLE = 54301.3267 DIHED = 76308.5790 1-4 NB = 25014.9856 1-4 EEL = 341051.0244 VDWAALS = 229188.4092 EELEC = -2878638.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 81026.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644412.3172 EKtot = 488688.7105 EPtot = -2133101.0276 BOND = 20262.3995 ANGLE = 54367.1579 DIHED = 76265.3797 1-4 NB = 25246.4809 1-4 EEL = 341129.3162 VDWAALS = 230689.3745 EELEC = -2881061.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 81027.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644414.2468 EKtot = 488361.0180 EPtot = -2132775.2648 BOND = 20202.9218 ANGLE = 54324.0734 DIHED = 76416.8488 1-4 NB = 25368.3369 1-4 EEL = 341212.2037 VDWAALS = 231806.8168 EELEC = -2882106.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 81028.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644405.4074 EKtot = 487690.8762 EPtot = -2132096.2836 BOND = 20415.9768 ANGLE = 54097.0024 DIHED = 76141.6556 1-4 NB = 25367.4405 1-4 EEL = 341436.5741 VDWAALS = 231452.2460 EELEC = -2881007.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 81029.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644408.2774 EKtot = 488194.3204 EPtot = -2132602.5978 BOND = 20581.4214 ANGLE = 54352.7724 DIHED = 76090.5054 1-4 NB = 25287.2610 1-4 EEL = 341166.8940 VDWAALS = 231124.6415 EELEC = -2881206.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 81030.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644406.7666 EKtot = 487087.8829 EPtot = -2131494.6495 BOND = 20497.3438 ANGLE = 54269.4156 DIHED = 76289.0701 1-4 NB = 25365.8502 1-4 EEL = 341260.7921 VDWAALS = 229562.8723 EELEC = -2878739.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 81031.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644403.5566 EKtot = 487437.9129 EPtot = -2131841.4695 BOND = 20429.6870 ANGLE = 54279.5213 DIHED = 76239.5700 1-4 NB = 25390.5672 1-4 EEL = 341439.8556 VDWAALS = 230940.8856 EELEC = -2880561.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 81032.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644406.3245 EKtot = 487642.7898 EPtot = -2132049.1143 BOND = 20712.6834 ANGLE = 54239.7306 DIHED = 76247.1436 1-4 NB = 25360.2024 1-4 EEL = 341113.1672 VDWAALS = 230971.7107 EELEC = -2880693.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 81033.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644407.1155 EKtot = 487797.8413 EPtot = -2132204.9568 BOND = 20312.4322 ANGLE = 54092.0645 DIHED = 76282.3729 1-4 NB = 25296.3253 1-4 EEL = 341538.7816 VDWAALS = 229890.8798 EELEC = -2879617.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 81034.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644405.7513 EKtot = 487637.3145 EPtot = -2132043.0658 BOND = 20382.8509 ANGLE = 54325.8122 DIHED = 76239.2678 1-4 NB = 25259.5902 1-4 EEL = 341159.3068 VDWAALS = 231869.7098 EELEC = -2881279.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 81035.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644406.9351 EKtot = 488620.5140 EPtot = -2133027.4491 BOND = 20368.7553 ANGLE = 54041.3918 DIHED = 76385.3966 1-4 NB = 25351.8879 1-4 EEL = 341303.6800 VDWAALS = 230193.7706 EELEC = -2880672.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 81036.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644408.0246 EKtot = 488069.2389 EPtot = -2132477.2635 BOND = 20435.3186 ANGLE = 54152.4848 DIHED = 76272.2518 1-4 NB = 25179.0532 1-4 EEL = 340981.6898 VDWAALS = 231099.6355 EELEC = -2880597.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 81037.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644406.6531 EKtot = 487722.6423 EPtot = -2132129.2954 BOND = 20512.5323 ANGLE = 54477.8353 DIHED = 76109.6834 1-4 NB = 25227.4889 1-4 EEL = 340930.3998 VDWAALS = 231591.6144 EELEC = -2880978.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 81038.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644407.9011 EKtot = 487827.9294 EPtot = -2132235.8305 BOND = 20564.9756 ANGLE = 54313.4856 DIHED = 76118.2897 1-4 NB = 25293.2837 1-4 EEL = 341069.8262 VDWAALS = 230189.0968 EELEC = -2879784.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 81039.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644407.8310 EKtot = 487270.1769 EPtot = -2131678.0080 BOND = 20380.9355 ANGLE = 54144.4021 DIHED = 76201.2470 1-4 NB = 25359.3915 1-4 EEL = 341057.6113 VDWAALS = 230418.2410 EELEC = -2879239.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 81040.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644413.6524 EKtot = 487864.1578 EPtot = -2132277.8102 BOND = 20579.7969 ANGLE = 53889.5042 DIHED = 76205.2939 1-4 NB = 25446.6753 1-4 EEL = 341186.9496 VDWAALS = 230946.1837 EELEC = -2880532.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 81041.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644407.3217 EKtot = 487423.6013 EPtot = -2131830.9230 BOND = 20233.2264 ANGLE = 54116.2374 DIHED = 76225.1874 1-4 NB = 25216.3189 1-4 EEL = 341350.5551 VDWAALS = 230238.6866 EELEC = -2879211.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 81042.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644404.3691 EKtot = 487204.9031 EPtot = -2131609.2722 BOND = 20658.7118 ANGLE = 54297.6653 DIHED = 76297.3993 1-4 NB = 25224.3949 1-4 EEL = 341256.4942 VDWAALS = 231327.4190 EELEC = -2880671.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 81043.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644408.5864 EKtot = 487870.5625 EPtot = -2132279.1489 BOND = 20331.7544 ANGLE = 54416.8393 DIHED = 76312.3693 1-4 NB = 25131.1113 1-4 EEL = 341352.0402 VDWAALS = 230226.4505 EELEC = -2880049.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 81044.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644403.8647 EKtot = 487630.2673 EPtot = -2132034.1320 BOND = 20441.5235 ANGLE = 54587.2754 DIHED = 76145.2395 1-4 NB = 25196.9398 1-4 EEL = 341165.7489 VDWAALS = 231458.9051 EELEC = -2881029.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 81045.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644407.3737 EKtot = 487820.7878 EPtot = -2132228.1615 BOND = 20333.0520 ANGLE = 54439.0253 DIHED = 76231.9528 1-4 NB = 25259.1774 1-4 EEL = 341398.5020 VDWAALS = 230206.6401 EELEC = -2880096.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 81046.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644408.3348 EKtot = 487699.6017 EPtot = -2132107.9366 BOND = 20499.1536 ANGLE = 54207.2847 DIHED = 76223.0357 1-4 NB = 25189.8830 1-4 EEL = 341235.7055 VDWAALS = 229953.2378 EELEC = -2879416.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 81047.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644407.9166 EKtot = 486932.1938 EPtot = -2131340.1104 BOND = 20422.3273 ANGLE = 54219.4383 DIHED = 76345.3270 1-4 NB = 25338.1576 1-4 EEL = 341136.9630 VDWAALS = 230397.1027 EELEC = -2879199.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 81048.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644410.5223 EKtot = 488234.8799 EPtot = -2132645.4022 BOND = 20427.7024 ANGLE = 54216.9914 DIHED = 76120.8932 1-4 NB = 25348.0728 1-4 EEL = 341340.7424 VDWAALS = 230751.2926 EELEC = -2880851.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 81049.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644408.9468 EKtot = 487911.1400 EPtot = -2132320.0868 BOND = 20180.6973 ANGLE = 54573.5255 DIHED = 76244.1696 1-4 NB = 25357.9130 1-4 EEL = 341516.1887 VDWAALS = 230560.6355 EELEC = -2880753.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 81050.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644402.8406 EKtot = 487427.6049 EPtot = -2131830.4455 BOND = 20521.1464 ANGLE = 54096.6893 DIHED = 76290.8537 1-4 NB = 25301.5817 1-4 EEL = 341265.7879 VDWAALS = 230870.3922 EELEC = -2880176.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 81051.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644407.6980 EKtot = 488048.5788 EPtot = -2132456.2768 BOND = 20590.7008 ANGLE = 54319.4154 DIHED = 76249.7715 1-4 NB = 25282.6961 1-4 EEL = 341336.6144 VDWAALS = 230478.6758 EELEC = -2880714.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 81052.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644408.8781 EKtot = 487800.3613 EPtot = -2132209.2394 BOND = 20411.1589 ANGLE = 54353.0751 DIHED = 76217.0298 1-4 NB = 25245.8117 1-4 EEL = 341203.0057 VDWAALS = 230307.1074 EELEC = -2879946.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 81053.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644402.2542 EKtot = 487724.5260 EPtot = -2132126.7801 BOND = 20155.0736 ANGLE = 54254.2405 DIHED = 76107.1786 1-4 NB = 25394.3078 1-4 EEL = 341341.4341 VDWAALS = 230019.9581 EELEC = -2879398.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 81054.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644402.1228 EKtot = 487100.5217 EPtot = -2131502.6446 BOND = 20690.4370 ANGLE = 54247.0031 DIHED = 76224.1960 1-4 NB = 25240.6594 1-4 EEL = 341269.1726 VDWAALS = 230123.4213 EELEC = -2879297.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 81055.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644402.2262 EKtot = 487228.9368 EPtot = -2131631.1630 BOND = 20653.9433 ANGLE = 54323.6333 DIHED = 76266.7871 1-4 NB = 25246.2657 1-4 EEL = 341264.4943 VDWAALS = 231658.7597 EELEC = -2881045.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 81056.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644408.4830 EKtot = 487789.6611 EPtot = -2132198.1441 BOND = 20424.2296 ANGLE = 54105.7495 DIHED = 76245.6950 1-4 NB = 25293.1777 1-4 EEL = 341460.1320 VDWAALS = 230387.3228 EELEC = -2880114.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 81057.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644411.8558 EKtot = 487789.8554 EPtot = -2132201.7112 BOND = 20414.8552 ANGLE = 54155.2563 DIHED = 76158.2762 1-4 NB = 25299.6628 1-4 EEL = 341465.0173 VDWAALS = 229945.5118 EELEC = -2879640.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 81058.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644415.5672 EKtot = 488105.6765 EPtot = -2132521.2437 BOND = 20287.8359 ANGLE = 54134.1940 DIHED = 76164.0042 1-4 NB = 25356.6957 1-4 EEL = 341432.3593 VDWAALS = 230180.7681 EELEC = -2880077.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 81059.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644409.6049 EKtot = 487741.8851 EPtot = -2132151.4900 BOND = 20593.6258 ANGLE = 54193.6069 DIHED = 76039.1901 1-4 NB = 25180.3655 1-4 EEL = 341157.4917 VDWAALS = 230558.0350 EELEC = -2879873.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 81060.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644411.5010 EKtot = 487471.3570 EPtot = -2131882.8579 BOND = 20557.1648 ANGLE = 54212.1199 DIHED = 76167.2934 1-4 NB = 25263.5612 1-4 EEL = 341274.3750 VDWAALS = 230219.8053 EELEC = -2879577.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 81061.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644413.0776 EKtot = 488163.7602 EPtot = -2132576.8379 BOND = 20500.8210 ANGLE = 53985.1146 DIHED = 76086.6817 1-4 NB = 25266.8276 1-4 EEL = 341316.1849 VDWAALS = 230555.7155 EELEC = -2880288.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 81062.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644403.1580 EKtot = 488297.2474 EPtot = -2132700.4055 BOND = 20357.0528 ANGLE = 54219.3127 DIHED = 76163.7068 1-4 NB = 25338.2071 1-4 EEL = 341495.2607 VDWAALS = 229491.6613 EELEC = -2879765.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 81063.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644400.3105 EKtot = 487357.3690 EPtot = -2131757.6794 BOND = 20425.4801 ANGLE = 54420.4652 DIHED = 76221.5970 1-4 NB = 25266.3050 1-4 EEL = 341297.7734 VDWAALS = 230867.0454 EELEC = -2880256.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 81064.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644412.2903 EKtot = 488607.3504 EPtot = -2133019.6406 BOND = 20302.9182 ANGLE = 54416.6854 DIHED = 76086.8480 1-4 NB = 25305.0808 1-4 EEL = 341348.4316 VDWAALS = 230461.5051 EELEC = -2880941.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 81065.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644409.9388 EKtot = 488020.6299 EPtot = -2132430.5687 BOND = 20271.3116 ANGLE = 54205.7642 DIHED = 76287.7191 1-4 NB = 25166.2609 1-4 EEL = 341309.8289 VDWAALS = 230911.3274 EELEC = -2880582.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 81066.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644402.0446 EKtot = 487794.8257 EPtot = -2132196.8703 BOND = 20423.9009 ANGLE = 54187.8902 DIHED = 76128.8262 1-4 NB = 25290.7558 1-4 EEL = 341281.1130 VDWAALS = 231036.8576 EELEC = -2880546.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 81067.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644404.5485 EKtot = 487946.8195 EPtot = -2132351.3681 BOND = 20629.2680 ANGLE = 54296.5165 DIHED = 76087.5281 1-4 NB = 25249.5824 1-4 EEL = 341304.7085 VDWAALS = 230624.1464 EELEC = -2880543.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 81068.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644413.3037 EKtot = 488449.5978 EPtot = -2132862.9014 BOND = 20551.0761 ANGLE = 54138.5112 DIHED = 76213.6064 1-4 NB = 25154.4371 1-4 EEL = 341492.7202 VDWAALS = 231285.0218 EELEC = -2881698.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 81069.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644409.5079 EKtot = 488121.3601 EPtot = -2132530.8680 BOND = 20426.0643 ANGLE = 54319.0223 DIHED = 76302.9397 1-4 NB = 25293.5845 1-4 EEL = 341186.8856 VDWAALS = 229924.0933 EELEC = -2879983.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 81070.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644411.5668 EKtot = 487282.2253 EPtot = -2131693.7921 BOND = 20496.2034 ANGLE = 54385.9304 DIHED = 76160.1294 1-4 NB = 25233.0340 1-4 EEL = 341317.2548 VDWAALS = 231286.9399 EELEC = -2880573.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 81071.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644413.2021 EKtot = 488427.0013 EPtot = -2132840.2034 BOND = 20342.9747 ANGLE = 54751.6142 DIHED = 76058.4780 1-4 NB = 25286.3567 1-4 EEL = 341146.5799 VDWAALS = 232162.8977 EELEC = -2882589.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 81072.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644409.9415 EKtot = 487411.2475 EPtot = -2131821.1890 BOND = 20416.0435 ANGLE = 54379.8106 DIHED = 76135.3364 1-4 NB = 25278.9588 1-4 EEL = 341102.5049 VDWAALS = 230924.6836 EELEC = -2880058.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 81073.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644404.7000 EKtot = 487593.3302 EPtot = -2131998.0301 BOND = 20574.5047 ANGLE = 54327.1817 DIHED = 76267.9550 1-4 NB = 25221.9933 1-4 EEL = 341316.3528 VDWAALS = 230856.4496 EELEC = -2880562.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 81074.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644401.3326 EKtot = 488220.7001 EPtot = -2132622.0327 BOND = 20472.8000 ANGLE = 54136.0763 DIHED = 76138.8450 1-4 NB = 25257.6101 1-4 EEL = 341211.3227 VDWAALS = 230692.1962 EELEC = -2880530.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 81075.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644403.5372 EKtot = 486955.5405 EPtot = -2131359.0777 BOND = 20588.9431 ANGLE = 54313.0714 DIHED = 76214.8162 1-4 NB = 25307.7868 1-4 EEL = 341484.5414 VDWAALS = 228903.6772 EELEC = -2878171.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 81076.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644405.0552 EKtot = 487567.4266 EPtot = -2131972.4819 BOND = 20445.5025 ANGLE = 54231.0560 DIHED = 76261.6162 1-4 NB = 25257.4263 1-4 EEL = 341475.0673 VDWAALS = 230343.3431 EELEC = -2879986.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 81077.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644407.1718 EKtot = 488078.6228 EPtot = -2132485.7946 BOND = 20384.8035 ANGLE = 54401.2681 DIHED = 76284.2064 1-4 NB = 25294.6352 1-4 EEL = 341303.2746 VDWAALS = 230962.0050 EELEC = -2881115.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 81078.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644407.9131 EKtot = 487703.6670 EPtot = -2132111.5801 BOND = 20791.7659 ANGLE = 54112.7301 DIHED = 76244.8254 1-4 NB = 25249.6266 1-4 EEL = 341366.2848 VDWAALS = 231545.8672 EELEC = -2881422.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 81079.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644413.4119 EKtot = 487869.3889 EPtot = -2132282.8007 BOND = 20474.8299 ANGLE = 54253.3362 DIHED = 76163.3697 1-4 NB = 25193.7086 1-4 EEL = 341261.5309 VDWAALS = 229121.1286 EELEC = -2878750.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 81080.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644414.3260 EKtot = 487643.3903 EPtot = -2132057.7164 BOND = 20462.0044 ANGLE = 54312.5455 DIHED = 76288.9817 1-4 NB = 25344.0729 1-4 EEL = 341505.8496 VDWAALS = 230917.4876 EELEC = -2880888.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 81081.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644410.2902 EKtot = 488545.8514 EPtot = -2132956.1416 BOND = 20522.5886 ANGLE = 54486.9563 DIHED = 76244.6726 1-4 NB = 25230.8976 1-4 EEL = 341039.2718 VDWAALS = 230497.4324 EELEC = -2880977.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 81082.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644409.3992 EKtot = 487677.6136 EPtot = -2132087.0128 BOND = 20570.9566 ANGLE = 54519.2684 DIHED = 76133.0849 1-4 NB = 25288.4847 1-4 EEL = 341333.9034 VDWAALS = 229018.9439 EELEC = -2878951.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 81083.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644406.2539 EKtot = 487629.2597 EPtot = -2132035.5136 BOND = 20493.6323 ANGLE = 54743.7549 DIHED = 76332.6900 1-4 NB = 25236.7937 1-4 EEL = 341057.3370 VDWAALS = 231003.5020 EELEC = -2880903.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 81084.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644410.3451 EKtot = 488398.5324 EPtot = -2132808.8774 BOND = 20317.1470 ANGLE = 53964.9021 DIHED = 76315.5898 1-4 NB = 25382.5324 1-4 EEL = 341481.2171 VDWAALS = 231471.9457 EELEC = -2881742.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 81085.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644407.8145 EKtot = 487706.6935 EPtot = -2132114.5079 BOND = 20377.9424 ANGLE = 54291.1029 DIHED = 76219.9142 1-4 NB = 25328.4983 1-4 EEL = 341546.5932 VDWAALS = 231233.1791 EELEC = -2881111.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 81086.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644401.7184 EKtot = 488050.7600 EPtot = -2132452.4784 BOND = 20665.0595 ANGLE = 54441.7585 DIHED = 76313.5831 1-4 NB = 25190.3615 1-4 EEL = 341359.8062 VDWAALS = 230802.3186 EELEC = -2881225.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 81087.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644406.4453 EKtot = 488013.5389 EPtot = -2132419.9843 BOND = 20464.7234 ANGLE = 54591.1038 DIHED = 76215.0088 1-4 NB = 25285.3283 1-4 EEL = 341301.5962 VDWAALS = 231475.5166 EELEC = -2881753.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 81088.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644405.8926 EKtot = 487700.1111 EPtot = -2132106.0037 BOND = 20557.5968 ANGLE = 54386.6155 DIHED = 76207.4443 1-4 NB = 25325.1084 1-4 EEL = 341021.1368 VDWAALS = 230420.6531 EELEC = -2880024.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 81089.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644406.8782 EKtot = 488282.3249 EPtot = -2132689.2031 BOND = 20504.7577 ANGLE = 54567.5227 DIHED = 76158.1363 1-4 NB = 25168.4458 1-4 EEL = 341074.7240 VDWAALS = 229966.1694 EELEC = -2880128.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 81090.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644409.6338 EKtot = 487884.9033 EPtot = -2132294.5372 BOND = 20648.8333 ANGLE = 54410.1734 DIHED = 76347.2072 1-4 NB = 25276.3638 1-4 EEL = 341327.2005 VDWAALS = 231179.8306 EELEC = -2881484.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 81091.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644414.4484 EKtot = 488247.1703 EPtot = -2132661.6187 BOND = 20554.4931 ANGLE = 54230.2815 DIHED = 76241.0491 1-4 NB = 25383.7895 1-4 EEL = 341509.5551 VDWAALS = 232140.1826 EELEC = -2882720.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 81092.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644409.0371 EKtot = 488222.1158 EPtot = -2132631.1528 BOND = 20275.9648 ANGLE = 53786.6756 DIHED = 76191.4047 1-4 NB = 25343.1117 1-4 EEL = 341599.1643 VDWAALS = 230159.9791 EELEC = -2879987.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 81093.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644409.1371 EKtot = 488032.2552 EPtot = -2132441.3923 BOND = 20512.5245 ANGLE = 54331.9944 DIHED = 76088.5839 1-4 NB = 25206.4922 1-4 EEL = 341345.3336 VDWAALS = 230531.7811 EELEC = -2880458.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 81094.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644409.5057 EKtot = 487878.1390 EPtot = -2132287.6447 BOND = 20354.6637 ANGLE = 54244.7326 DIHED = 76171.8335 1-4 NB = 25407.9542 1-4 EEL = 341254.4917 VDWAALS = 230417.5621 EELEC = -2880138.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 81095.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644408.1409 EKtot = 488022.2404 EPtot = -2132430.3813 BOND = 20549.7950 ANGLE = 54480.6537 DIHED = 76365.4487 1-4 NB = 25171.3937 1-4 EEL = 341174.1661 VDWAALS = 230651.0976 EELEC = -2880822.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 81096.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644407.7970 EKtot = 488109.1965 EPtot = -2132516.9935 BOND = 20462.3203 ANGLE = 54324.0077 DIHED = 76191.5426 1-4 NB = 25157.3537 1-4 EEL = 341451.2511 VDWAALS = 232104.1236 EELEC = -2882207.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 81097.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644402.8635 EKtot = 487618.5479 EPtot = -2132021.4113 BOND = 20636.1416 ANGLE = 54478.9689 DIHED = 76152.8185 1-4 NB = 25271.8705 1-4 EEL = 341331.4664 VDWAALS = 230372.3207 EELEC = -2880264.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 81098.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644404.1017 EKtot = 488103.0193 EPtot = -2132507.1210 BOND = 20692.2953 ANGLE = 54272.3876 DIHED = 76089.7351 1-4 NB = 25310.5676 1-4 EEL = 341299.2626 VDWAALS = 230791.3080 EELEC = -2880962.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 81099.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644404.5159 EKtot = 487643.4949 EPtot = -2132048.0108 BOND = 20392.5493 ANGLE = 54457.7580 DIHED = 76247.9935 1-4 NB = 25347.1445 1-4 EEL = 341258.7703 VDWAALS = 231502.5349 EELEC = -2881254.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 81100.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644401.7704 EKtot = 487621.5333 EPtot = -2132023.3037 BOND = 20345.0785 ANGLE = 54311.1747 DIHED = 76432.1454 1-4 NB = 25435.7540 1-4 EEL = 341505.5650 VDWAALS = 231375.2745 EELEC = -2881428.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 81101.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644401.2535 EKtot = 488064.2148 EPtot = -2132465.4683 BOND = 20695.8922 ANGLE = 54319.1451 DIHED = 76371.5499 1-4 NB = 25199.6791 1-4 EEL = 340997.8462 VDWAALS = 230306.8149 EELEC = -2880356.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 81102.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644405.6630 EKtot = 488281.4438 EPtot = -2132687.1068 BOND = 20446.2054 ANGLE = 54728.1003 DIHED = 76204.4314 1-4 NB = 25238.3793 1-4 EEL = 341331.6545 VDWAALS = 230658.3633 EELEC = -2881294.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 81103.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644404.8000 EKtot = 487525.7711 EPtot = -2131930.5710 BOND = 20387.0482 ANGLE = 54593.0652 DIHED = 76090.7121 1-4 NB = 25258.8691 1-4 EEL = 340988.8383 VDWAALS = 231014.7254 EELEC = -2880263.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 81104.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644405.7695 EKtot = 488177.0493 EPtot = -2132582.8189 BOND = 20346.4414 ANGLE = 54488.0926 DIHED = 76236.4662 1-4 NB = 25367.1024 1-4 EEL = 341238.9698 VDWAALS = 230471.0938 EELEC = -2880730.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 81105.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644401.1554 EKtot = 487359.4512 EPtot = -2131760.6067 BOND = 20637.8206 ANGLE = 54398.8612 DIHED = 76235.4510 1-4 NB = 25276.8574 1-4 EEL = 341322.2645 VDWAALS = 230610.1246 EELEC = -2880241.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 81106.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644395.7894 EKtot = 487153.0488 EPtot = -2131548.8383 BOND = 20376.0380 ANGLE = 54342.3630 DIHED = 76240.4061 1-4 NB = 25449.6983 1-4 EEL = 341680.3354 VDWAALS = 229878.5238 EELEC = -2879516.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 81107.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644398.3544 EKtot = 487792.0965 EPtot = -2132190.4509 BOND = 20464.7997 ANGLE = 54504.8207 DIHED = 76273.7762 1-4 NB = 25267.1671 1-4 EEL = 341235.1394 VDWAALS = 230405.3932 EELEC = -2880341.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 81108.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644402.8902 EKtot = 488076.5949 EPtot = -2132479.4851 BOND = 20302.8743 ANGLE = 54542.6309 DIHED = 76149.6769 1-4 NB = 25247.5430 1-4 EEL = 341156.9878 VDWAALS = 229807.8706 EELEC = -2879687.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 81109.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644407.0727 EKtot = 487220.2022 EPtot = -2131627.2749 BOND = 20543.5397 ANGLE = 54337.2791 DIHED = 76243.1023 1-4 NB = 25222.9055 1-4 EEL = 340973.5610 VDWAALS = 229792.9350 EELEC = -2878740.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 81110.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644403.7185 EKtot = 488230.0842 EPtot = -2132633.8027 BOND = 20400.0196 ANGLE = 54261.5895 DIHED = 76176.6017 1-4 NB = 25232.0984 1-4 EEL = 341205.5498 VDWAALS = 231168.6272 EELEC = -2881078.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 81111.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644406.8023 EKtot = 488045.9519 EPtot = -2132452.7542 BOND = 20416.6981 ANGLE = 53900.5866 DIHED = 76269.3194 1-4 NB = 25311.7322 1-4 EEL = 341396.3276 VDWAALS = 229585.6792 EELEC = -2879333.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 81112.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644408.7565 EKtot = 487797.9229 EPtot = -2132206.6794 BOND = 20419.3332 ANGLE = 53965.4997 DIHED = 76300.3694 1-4 NB = 25321.3635 1-4 EEL = 341465.6276 VDWAALS = 229940.0774 EELEC = -2879618.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 81113.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644410.4771 EKtot = 488353.4788 EPtot = -2132763.9560 BOND = 20458.8890 ANGLE = 54011.5615 DIHED = 76186.6886 1-4 NB = 25315.7000 1-4 EEL = 341512.2209 VDWAALS = 228586.3728 EELEC = -2878835.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 81114.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644410.7757 EKtot = 488931.7434 EPtot = -2133342.5191 BOND = 20448.8550 ANGLE = 54020.4724 DIHED = 76344.3183 1-4 NB = 25187.9783 1-4 EEL = 341102.7569 VDWAALS = 231471.1048 EELEC = -2881918.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 81115.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644408.3352 EKtot = 487255.4931 EPtot = -2131663.8283 BOND = 20581.7410 ANGLE = 54220.8144 DIHED = 76273.3614 1-4 NB = 25201.2028 1-4 EEL = 341129.1137 VDWAALS = 230312.8847 EELEC = -2879382.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 81116.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644406.8486 EKtot = 487547.8240 EPtot = -2131954.6725 BOND = 20600.3121 ANGLE = 54322.1311 DIHED = 76142.4325 1-4 NB = 25334.0975 1-4 EEL = 341410.7929 VDWAALS = 231155.2742 EELEC = -2880919.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 81117.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644408.8733 EKtot = 487385.4987 EPtot = -2131794.3719 BOND = 20374.7367 ANGLE = 54431.0729 DIHED = 76213.4985 1-4 NB = 25242.0751 1-4 EEL = 341034.8426 VDWAALS = 230860.2890 EELEC = -2879950.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 81118.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644401.7706 EKtot = 488237.7411 EPtot = -2132639.5117 BOND = 20486.8921 ANGLE = 54403.0796 DIHED = 76117.6395 1-4 NB = 25325.4260 1-4 EEL = 341384.4630 VDWAALS = 229609.1393 EELEC = -2879966.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 81119.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644400.4044 EKtot = 487631.5133 EPtot = -2132031.9177 BOND = 20415.5501 ANGLE = 54588.9060 DIHED = 76193.7274 1-4 NB = 25315.0569 1-4 EEL = 341243.4842 VDWAALS = 229906.8003 EELEC = -2879695.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 81120.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644407.2784 EKtot = 488029.6487 EPtot = -2132436.9271 BOND = 20286.6537 ANGLE = 54360.3988 DIHED = 76185.3939 1-4 NB = 25271.3408 1-4 EEL = 341191.4043 VDWAALS = 231269.0190 EELEC = -2881001.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 81121.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644404.8362 EKtot = 487739.1666 EPtot = -2132144.0027 BOND = 20477.6984 ANGLE = 54225.3845 DIHED = 76180.3331 1-4 NB = 25294.4542 1-4 EEL = 341319.1719 VDWAALS = 230746.2759 EELEC = -2880387.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 81122.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644405.5842 EKtot = 488284.3160 EPtot = -2132689.9003 BOND = 20231.0002 ANGLE = 54535.7268 DIHED = 76269.8681 1-4 NB = 25276.6945 1-4 EEL = 341226.6572 VDWAALS = 231077.5013 EELEC = -2881307.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 81123.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644404.0810 EKtot = 487991.3633 EPtot = -2132395.4444 BOND = 20609.6985 ANGLE = 54266.3048 DIHED = 76434.5008 1-4 NB = 25212.3082 1-4 EEL = 341219.4769 VDWAALS = 232104.1763 EELEC = -2882241.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 81124.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644409.4506 EKtot = 487791.1519 EPtot = -2132200.6025 BOND = 20426.8130 ANGLE = 54331.8202 DIHED = 76103.6748 1-4 NB = 25374.4637 1-4 EEL = 341213.8281 VDWAALS = 231691.5258 EELEC = -2881342.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 81125.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644406.2868 EKtot = 487998.8159 EPtot = -2132405.1027 BOND = 20482.1462 ANGLE = 54164.5281 DIHED = 76341.0565 1-4 NB = 25317.2527 1-4 EEL = 341183.0503 VDWAALS = 230599.9748 EELEC = -2880493.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 81126.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644406.3119 EKtot = 488361.1552 EPtot = -2132767.4671 BOND = 20225.2321 ANGLE = 54234.9281 DIHED = 76284.4746 1-4 NB = 25250.3927 1-4 EEL = 341418.5091 VDWAALS = 230515.3343 EELEC = -2880696.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 81127.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644403.1202 EKtot = 487779.1040 EPtot = -2132182.2241 BOND = 20692.1877 ANGLE = 53848.8477 DIHED = 76207.9968 1-4 NB = 25304.6265 1-4 EEL = 341048.2271 VDWAALS = 230906.7787 EELEC = -2880190.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 81128.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644403.7449 EKtot = 488467.2853 EPtot = -2132871.0303 BOND = 20413.8642 ANGLE = 54433.9880 DIHED = 76274.2004 1-4 NB = 25279.7039 1-4 EEL = 341205.6242 VDWAALS = 230278.4317 EELEC = -2880756.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 81129.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644405.6949 EKtot = 487954.5307 EPtot = -2132360.2256 BOND = 20441.3797 ANGLE = 54268.1710 DIHED = 76140.6623 1-4 NB = 25252.8182 1-4 EEL = 341195.7880 VDWAALS = 230508.3406 EELEC = -2880167.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 81130.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644403.1256 EKtot = 487790.2055 EPtot = -2132193.3312 BOND = 20555.3257 ANGLE = 54267.2012 DIHED = 76223.7989 1-4 NB = 25216.1372 1-4 EEL = 341045.9700 VDWAALS = 231930.7998 EELEC = -2881432.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 81131.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644407.5061 EKtot = 488393.5617 EPtot = -2132801.0678 BOND = 20294.1200 ANGLE = 54079.0090 DIHED = 76290.5560 1-4 NB = 25301.3744 1-4 EEL = 341261.6723 VDWAALS = 232396.4081 EELEC = -2882424.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 81132.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644409.1651 EKtot = 488099.3523 EPtot = -2132508.5175 BOND = 20404.5060 ANGLE = 54164.4580 DIHED = 76218.9201 1-4 NB = 25208.6132 1-4 EEL = 341370.2212 VDWAALS = 229898.1262 EELEC = -2879773.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 81133.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644406.7515 EKtot = 487726.1491 EPtot = -2132132.9006 BOND = 20552.9906 ANGLE = 54382.8843 DIHED = 76253.4486 1-4 NB = 25238.5302 1-4 EEL = 341128.8613 VDWAALS = 231117.3344 EELEC = -2880806.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 81134.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644407.6115 EKtot = 488532.8139 EPtot = -2132940.4254 BOND = 20271.9537 ANGLE = 54277.4261 DIHED = 76212.4892 1-4 NB = 25378.5852 1-4 EEL = 341436.3842 VDWAALS = 230376.9692 EELEC = -2880894.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 81135.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644404.4856 EKtot = 487861.4903 EPtot = -2132265.9759 BOND = 20264.9803 ANGLE = 54400.2854 DIHED = 76342.6687 1-4 NB = 25277.0665 1-4 EEL = 341417.5964 VDWAALS = 230487.5660 EELEC = -2880456.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 81136.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644406.5217 EKtot = 487206.9980 EPtot = -2131613.5197 BOND = 20438.1544 ANGLE = 54303.4066 DIHED = 76339.8051 1-4 NB = 25307.9996 1-4 EEL = 341250.1009 VDWAALS = 230568.7734 EELEC = -2879821.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 81137.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644406.8072 EKtot = 487856.1719 EPtot = -2132262.9791 BOND = 20501.9382 ANGLE = 54467.6613 DIHED = 76300.0338 1-4 NB = 25365.2150 1-4 EEL = 341345.8329 VDWAALS = 231668.2838 EELEC = -2881911.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 81138.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644402.9736 EKtot = 486662.9668 EPtot = -2131065.9404 BOND = 20572.4898 ANGLE = 54236.3783 DIHED = 76395.8255 1-4 NB = 25416.4026 1-4 EEL = 341496.0178 VDWAALS = 231114.1428 EELEC = -2880297.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 81139.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644407.3063 EKtot = 487011.0872 EPtot = -2131418.3935 BOND = 20495.0001 ANGLE = 54276.6610 DIHED = 76366.0711 1-4 NB = 25254.9908 1-4 EEL = 341221.2640 VDWAALS = 230764.2073 EELEC = -2879796.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 81140.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644408.4634 EKtot = 487998.5336 EPtot = -2132406.9969 BOND = 20288.6892 ANGLE = 54117.0005 DIHED = 76218.9987 1-4 NB = 25351.2578 1-4 EEL = 341433.8994 VDWAALS = 231108.8993 EELEC = -2880925.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 81141.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644406.2283 EKtot = 487593.8073 EPtot = -2132000.0356 BOND = 20479.2110 ANGLE = 54551.5923 DIHED = 76167.0924 1-4 NB = 25315.5140 1-4 EEL = 341284.8967 VDWAALS = 231392.4191 EELEC = -2881190.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 81142.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644405.4147 EKtot = 487852.3464 EPtot = -2132257.7612 BOND = 20328.2583 ANGLE = 54388.5382 DIHED = 76333.2604 1-4 NB = 25163.0026 1-4 EEL = 341152.1098 VDWAALS = 229694.7658 EELEC = -2879317.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 81143.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644402.1124 EKtot = 487726.9474 EPtot = -2132129.0598 BOND = 20680.3353 ANGLE = 54531.6947 DIHED = 76358.8458 1-4 NB = 25164.1091 1-4 EEL = 341001.3532 VDWAALS = 231014.4202 EELEC = -2880879.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 81144.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644406.2799 EKtot = 487649.0409 EPtot = -2132055.3208 BOND = 20594.5568 ANGLE = 54655.4344 DIHED = 76321.5698 1-4 NB = 25252.7623 1-4 EEL = 341071.9643 VDWAALS = 231133.4969 EELEC = -2881085.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 81145.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644408.1393 EKtot = 488059.1552 EPtot = -2132467.2945 BOND = 20375.2354 ANGLE = 54217.7504 DIHED = 76403.7436 1-4 NB = 25302.2256 1-4 EEL = 341367.0109 VDWAALS = 230962.0285 EELEC = -2881095.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 81146.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644406.3529 EKtot = 487395.7219 EPtot = -2131802.0748 BOND = 20532.8118 ANGLE = 54447.3458 DIHED = 76312.4828 1-4 NB = 25239.4447 1-4 EEL = 341042.3884 VDWAALS = 230857.7777 EELEC = -2880234.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 81147.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644398.0357 EKtot = 487887.6251 EPtot = -2132285.6608 BOND = 20567.6976 ANGLE = 54384.1139 DIHED = 76285.7782 1-4 NB = 25315.6794 1-4 EEL = 341344.3222 VDWAALS = 231977.8803 EELEC = -2882161.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 81148.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644401.5952 EKtot = 488153.2450 EPtot = -2132554.8401 BOND = 20504.7583 ANGLE = 54274.1119 DIHED = 76349.1065 1-4 NB = 25249.4205 1-4 EEL = 341285.7940 VDWAALS = 230253.0737 EELEC = -2880471.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 81149.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644409.9024 EKtot = 488431.4751 EPtot = -2132841.3774 BOND = 20377.3572 ANGLE = 54087.7708 DIHED = 76204.8480 1-4 NB = 25298.1119 1-4 EEL = 341442.3196 VDWAALS = 230453.3241 EELEC = -2880705.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 81150.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644404.7191 EKtot = 488469.7044 EPtot = -2132874.4234 BOND = 20401.8302 ANGLE = 54310.9294 DIHED = 76164.1153 1-4 NB = 25233.9244 1-4 EEL = 341260.8411 VDWAALS = 231946.3593 EELEC = -2882192.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 81151.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644407.2456 EKtot = 488248.4430 EPtot = -2132655.6887 BOND = 20353.1267 ANGLE = 54344.8433 DIHED = 76432.0742 1-4 NB = 25175.2706 1-4 EEL = 340979.6199 VDWAALS = 230476.3318 EELEC = -2880416.9551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 81152.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644405.2183 EKtot = 487541.3202 EPtot = -2131946.5385 BOND = 20588.1429 ANGLE = 54451.5955 DIHED = 76341.5629 1-4 NB = 25363.9030 1-4 EEL = 341380.4488 VDWAALS = 231650.1172 EELEC = -2881722.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 81153.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644404.1229 EKtot = 487707.8639 EPtot = -2132111.9868 BOND = 20556.3274 ANGLE = 54536.8948 DIHED = 76277.9168 1-4 NB = 25270.2369 1-4 EEL = 341346.4471 VDWAALS = 231380.8215 EELEC = -2881480.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 81154.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644411.2240 EKtot = 488395.9691 EPtot = -2132807.1931 BOND = 20523.8500 ANGLE = 54486.4476 DIHED = 76323.5358 1-4 NB = 25243.1885 1-4 EEL = 341138.7463 VDWAALS = 231117.0046 EELEC = -2881639.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 81155.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644407.3957 EKtot = 487434.9926 EPtot = -2131842.3884 BOND = 20664.6626 ANGLE = 54347.9627 DIHED = 76101.6406 1-4 NB = 25345.7820 1-4 EEL = 341459.2288 VDWAALS = 230715.0051 EELEC = -2880476.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 81156.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644402.7818 EKtot = 487890.1372 EPtot = -2132292.9190 BOND = 20320.4197 ANGLE = 54629.7669 DIHED = 76236.6068 1-4 NB = 25407.1151 1-4 EEL = 341554.9361 VDWAALS = 231655.7896 EELEC = -2882097.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 81157.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644406.2690 EKtot = 488599.0327 EPtot = -2133005.3017 BOND = 20427.3811 ANGLE = 54450.8113 DIHED = 76215.2715 1-4 NB = 25237.4786 1-4 EEL = 341235.0403 VDWAALS = 230401.6534 EELEC = -2880972.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 81158.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644406.9408 EKtot = 488022.1510 EPtot = -2132429.0918 BOND = 20494.2150 ANGLE = 54456.7383 DIHED = 76201.7480 1-4 NB = 25410.5731 1-4 EEL = 341216.0268 VDWAALS = 231258.3971 EELEC = -2881466.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 81159.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644409.6863 EKtot = 488293.0507 EPtot = -2132702.7370 BOND = 20562.7906 ANGLE = 54421.5898 DIHED = 76109.0191 1-4 NB = 25227.9684 1-4 EEL = 341249.6529 VDWAALS = 231493.1710 EELEC = -2881766.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 81160.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644404.3442 EKtot = 487493.2200 EPtot = -2131897.5642 BOND = 20496.5885 ANGLE = 54628.1166 DIHED = 76284.8741 1-4 NB = 25344.5683 1-4 EEL = 341532.0047 VDWAALS = 230609.2509 EELEC = -2880792.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 81161.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644410.6711 EKtot = 488359.0198 EPtot = -2132769.6909 BOND = 20337.2317 ANGLE = 54461.0145 DIHED = 76218.2315 1-4 NB = 25378.1424 1-4 EEL = 341059.7974 VDWAALS = 231193.3693 EELEC = -2881417.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 81162.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644408.8639 EKtot = 487794.6573 EPtot = -2132203.5212 BOND = 20423.7453 ANGLE = 54259.9570 DIHED = 76244.4855 1-4 NB = 25280.6789 1-4 EEL = 341229.2915 VDWAALS = 229756.0558 EELEC = -2879397.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 81163.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644405.8681 EKtot = 488185.9442 EPtot = -2132591.8123 BOND = 20506.0564 ANGLE = 54405.3616 DIHED = 76393.8561 1-4 NB = 25253.9564 1-4 EEL = 341198.0422 VDWAALS = 230388.6434 EELEC = -2880737.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 81164.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644403.3917 EKtot = 487644.8246 EPtot = -2132048.2163 BOND = 20573.5092 ANGLE = 54335.9114 DIHED = 76236.1714 1-4 NB = 25385.9753 1-4 EEL = 341462.8437 VDWAALS = 229851.1713 EELEC = -2879893.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 81165.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644402.9530 EKtot = 487740.6958 EPtot = -2132143.6488 BOND = 20684.5198 ANGLE = 54478.7962 DIHED = 76329.6685 1-4 NB = 25221.9489 1-4 EEL = 340917.9692 VDWAALS = 231224.2749 EELEC = -2881000.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 81166.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644398.2983 EKtot = 487378.7343 EPtot = -2131777.0326 BOND = 20490.4664 ANGLE = 54334.5217 DIHED = 76277.6882 1-4 NB = 25369.3936 1-4 EEL = 341372.1036 VDWAALS = 229597.8787 EELEC = -2879219.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 81167.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644399.9974 EKtot = 487871.0449 EPtot = -2132271.0424 BOND = 20502.6361 ANGLE = 54459.3954 DIHED = 76333.8431 1-4 NB = 25324.5693 1-4 EEL = 341095.6567 VDWAALS = 230417.5049 EELEC = -2880404.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 81168.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644404.4417 EKtot = 487230.1089 EPtot = -2131634.5506 BOND = 20437.7896 ANGLE = 54265.2777 DIHED = 76274.2814 1-4 NB = 25286.2847 1-4 EEL = 341374.1965 VDWAALS = 231990.5989 EELEC = -2881262.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 81169.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644405.6333 EKtot = 487784.1153 EPtot = -2132189.7486 BOND = 20631.5282 ANGLE = 54180.9046 DIHED = 76180.8549 1-4 NB = 25278.2426 1-4 EEL = 341451.2841 VDWAALS = 232215.8621 EELEC = -2882128.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 81170.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644401.2531 EKtot = 488030.1063 EPtot = -2132431.3594 BOND = 20481.0655 ANGLE = 54593.9782 DIHED = 76224.4680 1-4 NB = 25278.1187 1-4 EEL = 341094.7113 VDWAALS = 229683.1214 EELEC = -2879786.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 81171.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644403.5295 EKtot = 488250.6816 EPtot = -2132654.2110 BOND = 20485.7217 ANGLE = 54275.2731 DIHED = 76206.8921 1-4 NB = 25308.2892 1-4 EEL = 341257.1081 VDWAALS = 230305.7177 EELEC = -2880493.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 81172.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644409.0464 EKtot = 488511.0208 EPtot = -2132920.0672 BOND = 20225.5448 ANGLE = 54182.8264 DIHED = 76182.9243 1-4 NB = 25346.3630 1-4 EEL = 341416.8939 VDWAALS = 230351.5866 EELEC = -2880626.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 81173.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644403.4723 EKtot = 487398.7736 EPtot = -2131802.2459 BOND = 20490.3225 ANGLE = 54149.4871 DIHED = 76385.1683 1-4 NB = 25221.1450 1-4 EEL = 341322.7184 VDWAALS = 230385.2818 EELEC = -2879756.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 81174.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644396.9048 EKtot = 487297.1917 EPtot = -2131694.0965 BOND = 20658.7960 ANGLE = 54384.0999 DIHED = 76214.3962 1-4 NB = 25202.5542 1-4 EEL = 341094.6475 VDWAALS = 231432.9565 EELEC = -2880681.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 81175.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644405.5246 EKtot = 488394.6059 EPtot = -2132800.1304 BOND = 20543.8837 ANGLE = 54214.0636 DIHED = 76254.1154 1-4 NB = 25291.5681 1-4 EEL = 341441.9540 VDWAALS = 230342.8148 EELEC = -2880888.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 81176.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644401.8284 EKtot = 487081.0615 EPtot = -2131482.8899 BOND = 20629.2518 ANGLE = 54537.3725 DIHED = 76170.6381 1-4 NB = 25226.3226 1-4 EEL = 341254.0535 VDWAALS = 229937.5208 EELEC = -2879238.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 81177.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644402.0650 EKtot = 487936.4420 EPtot = -2132338.5071 BOND = 20470.7358 ANGLE = 54689.9605 DIHED = 76311.2291 1-4 NB = 25352.0043 1-4 EEL = 341367.3770 VDWAALS = 232354.5755 EELEC = -2882884.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 81178.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644406.4046 EKtot = 488435.6735 EPtot = -2132842.0781 BOND = 20582.2127 ANGLE = 54048.0791 DIHED = 76363.3579 1-4 NB = 25321.5479 1-4 EEL = 341184.9954 VDWAALS = 230640.0578 EELEC = -2880982.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 81179.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644408.2773 EKtot = 487481.3884 EPtot = -2131889.6657 BOND = 20587.5937 ANGLE = 54331.8093 DIHED = 76271.5564 1-4 NB = 25371.2634 1-4 EEL = 341276.5513 VDWAALS = 230807.5678 EELEC = -2880536.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 81180.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644406.3714 EKtot = 487869.2052 EPtot = -2132275.5765 BOND = 20454.7237 ANGLE = 54292.9399 DIHED = 76219.2478 1-4 NB = 25236.2496 1-4 EEL = 341315.8384 VDWAALS = 230388.2710 EELEC = -2880182.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 81181.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644404.4442 EKtot = 488754.3673 EPtot = -2133158.8115 BOND = 20566.3965 ANGLE = 54235.6056 DIHED = 76258.7341 1-4 NB = 25268.3090 1-4 EEL = 340887.9413 VDWAALS = 231639.3132 EELEC = -2882015.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 81182.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644398.8489 EKtot = 487367.7607 EPtot = -2131766.6097 BOND = 20775.5013 ANGLE = 54436.5968 DIHED = 76191.6976 1-4 NB = 25278.8361 1-4 EEL = 341456.0833 VDWAALS = 231428.9328 EELEC = -2881334.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 81183.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644398.5151 EKtot = 487466.8261 EPtot = -2131865.3413 BOND = 20470.7841 ANGLE = 54172.5709 DIHED = 76368.0272 1-4 NB = 25247.3865 1-4 EEL = 341517.1769 VDWAALS = 230480.4045 EELEC = -2880121.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 81184.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644406.4552 EKtot = 487567.6119 EPtot = -2131974.0671 BOND = 20390.3551 ANGLE = 54231.3556 DIHED = 76049.8761 1-4 NB = 25178.8884 1-4 EEL = 341161.8076 VDWAALS = 229295.9424 EELEC = -2878282.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 81185.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644411.6917 EKtot = 488225.2787 EPtot = -2132636.9705 BOND = 20434.3395 ANGLE = 54082.4971 DIHED = 76217.1406 1-4 NB = 25305.5744 1-4 EEL = 341489.8962 VDWAALS = 230971.1985 EELEC = -2881137.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 81186.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644406.9265 EKtot = 487956.0699 EPtot = -2132362.9964 BOND = 20158.2178 ANGLE = 54089.7564 DIHED = 76022.3902 1-4 NB = 25280.8500 1-4 EEL = 341302.4899 VDWAALS = 229547.0411 EELEC = -2878763.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 81187.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644402.7658 EKtot = 488234.1604 EPtot = -2132636.9262 BOND = 20511.4469 ANGLE = 54350.9688 DIHED = 76182.4795 1-4 NB = 25220.7936 1-4 EEL = 341328.0646 VDWAALS = 230036.9333 EELEC = -2880267.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 81188.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644401.3796 EKtot = 488480.5022 EPtot = -2132881.8818 BOND = 20273.8844 ANGLE = 54218.0743 DIHED = 76195.6752 1-4 NB = 25280.1854 1-4 EEL = 341225.8416 VDWAALS = 230128.8774 EELEC = -2880204.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 81189.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644405.3308 EKtot = 488049.9518 EPtot = -2132455.2826 BOND = 20443.5233 ANGLE = 54137.6068 DIHED = 76385.1090 1-4 NB = 25236.9118 1-4 EEL = 341370.7445 VDWAALS = 229533.7882 EELEC = -2879562.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 81190.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644406.1643 EKtot = 487316.7940 EPtot = -2131722.9583 BOND = 20466.9116 ANGLE = 54174.8159 DIHED = 76268.1740 1-4 NB = 25307.1936 1-4 EEL = 341164.1157 VDWAALS = 230165.3031 EELEC = -2879269.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 81191.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644408.3559 EKtot = 488314.0745 EPtot = -2132722.4304 BOND = 20435.4280 ANGLE = 54373.6674 DIHED = 76219.7252 1-4 NB = 25316.0876 1-4 EEL = 341312.0682 VDWAALS = 230717.3876 EELEC = -2881096.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 81192.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644403.1754 EKtot = 487870.0869 EPtot = -2132273.2623 BOND = 20711.6415 ANGLE = 54617.5799 DIHED = 76295.0257 1-4 NB = 25170.7240 1-4 EEL = 341156.5213 VDWAALS = 228338.7911 EELEC = -2878563.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 81193.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644407.7906 EKtot = 487240.5663 EPtot = -2131648.3569 BOND = 20517.3295 ANGLE = 54333.3438 DIHED = 76231.1108 1-4 NB = 25336.0068 1-4 EEL = 341322.6903 VDWAALS = 230627.8853 EELEC = -2880016.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 81194.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644406.2651 EKtot = 487903.5225 EPtot = -2132309.7875 BOND = 20374.8678 ANGLE = 54593.4322 DIHED = 76201.4948 1-4 NB = 25297.1507 1-4 EEL = 341408.0160 VDWAALS = 229722.4425 EELEC = -2879907.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 81195.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644399.1724 EKtot = 487793.0027 EPtot = -2132192.1751 BOND = 20446.6296 ANGLE = 54559.7560 DIHED = 76217.1391 1-4 NB = 25346.5916 1-4 EEL = 341432.6006 VDWAALS = 230285.9486 EELEC = -2880480.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 81196.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644404.9096 EKtot = 488412.7685 EPtot = -2132817.6781 BOND = 20455.5909 ANGLE = 54114.1637 DIHED = 76242.8072 1-4 NB = 25414.0454 1-4 EEL = 341307.0611 VDWAALS = 232253.4434 EELEC = -2882604.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 81197.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644406.5408 EKtot = 486957.8139 EPtot = -2131364.3548 BOND = 20379.9821 ANGLE = 54391.5485 DIHED = 76390.0699 1-4 NB = 25246.7415 1-4 EEL = 341518.9018 VDWAALS = 230241.7376 EELEC = -2879533.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 81198.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644403.1078 EKtot = 487344.4900 EPtot = -2131747.5978 BOND = 20443.0779 ANGLE = 54433.7151 DIHED = 76202.3184 1-4 NB = 25232.7418 1-4 EEL = 341285.2054 VDWAALS = 230465.0580 EELEC = -2879809.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 81199.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644406.6636 EKtot = 488747.2661 EPtot = -2133153.9297 BOND = 20391.0188 ANGLE = 54148.3554 DIHED = 76225.7296 1-4 NB = 25339.4539 1-4 EEL = 341285.2384 VDWAALS = 231592.7416 EELEC = -2882136.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 81200.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644399.0823 EKtot = 487471.7690 EPtot = -2131870.8513 BOND = 20493.9516 ANGLE = 54188.0494 DIHED = 76206.0888 1-4 NB = 25228.0508 1-4 EEL = 341429.1349 VDWAALS = 230494.2774 EELEC = -2879910.4042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 81201.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644412.2334 EKtot = 488520.6220 EPtot = -2132932.8555 BOND = 20501.0415 ANGLE = 54010.7786 DIHED = 76201.2762 1-4 NB = 25372.4191 1-4 EEL = 341500.1739 VDWAALS = 230160.3475 EELEC = -2880678.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 81202.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644402.8953 EKtot = 487269.1562 EPtot = -2131672.0515 BOND = 20420.9396 ANGLE = 54165.5757 DIHED = 76265.7241 1-4 NB = 25299.7716 1-4 EEL = 341468.7903 VDWAALS = 230355.7937 EELEC = -2879648.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 81203.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644399.0168 EKtot = 487170.6674 EPtot = -2131569.6842 BOND = 20473.6244 ANGLE = 54495.3117 DIHED = 76216.6110 1-4 NB = 25281.4544 1-4 EEL = 341273.7637 VDWAALS = 231285.9876 EELEC = -2880596.4370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 81204.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644402.3320 EKtot = 487831.1338 EPtot = -2132233.4658 BOND = 20296.8410 ANGLE = 54309.3841 DIHED = 76274.8684 1-4 NB = 25213.1595 1-4 EEL = 341295.8258 VDWAALS = 229667.8674 EELEC = -2879291.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 81205.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644396.8659 EKtot = 487829.6831 EPtot = -2132226.5490 BOND = 20445.1720 ANGLE = 54418.5570 DIHED = 76451.9513 1-4 NB = 25198.9380 1-4 EEL = 341349.6854 VDWAALS = 230678.2945 EELEC = -2880769.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 81206.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644402.3610 EKtot = 487598.8511 EPtot = -2132001.2121 BOND = 20289.9535 ANGLE = 54235.9367 DIHED = 76306.6808 1-4 NB = 25288.7878 1-4 EEL = 341398.3450 VDWAALS = 230738.8967 EELEC = -2880259.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 81207.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644402.5749 EKtot = 487246.3615 EPtot = -2131648.9364 BOND = 20446.6532 ANGLE = 54346.1903 DIHED = 76080.3231 1-4 NB = 25337.6770 1-4 EEL = 341467.6986 VDWAALS = 230541.4362 EELEC = -2879868.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 81208.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644403.0595 EKtot = 487529.5613 EPtot = -2131932.6208 BOND = 20547.3765 ANGLE = 54270.6873 DIHED = 76247.0814 1-4 NB = 25238.8730 1-4 EEL = 341401.4626 VDWAALS = 231239.8123 EELEC = -2880877.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 81209.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644407.2579 EKtot = 486916.9618 EPtot = -2131324.2198 BOND = 20382.3781 ANGLE = 54590.9119 DIHED = 76226.7877 1-4 NB = 25247.5773 1-4 EEL = 341241.5101 VDWAALS = 229987.9068 EELEC = -2879001.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 81210.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644407.9291 EKtot = 487401.9183 EPtot = -2131809.8474 BOND = 20435.2157 ANGLE = 54364.4243 DIHED = 76150.2344 1-4 NB = 25182.9294 1-4 EEL = 341141.7335 VDWAALS = 230913.1014 EELEC = -2879997.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 81211.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644406.6147 EKtot = 488296.2474 EPtot = -2132702.8622 BOND = 20365.8725 ANGLE = 54156.1109 DIHED = 76378.6440 1-4 NB = 25371.8560 1-4 EEL = 341260.7380 VDWAALS = 230849.8567 EELEC = -2881085.9403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 81212.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644404.9827 EKtot = 487970.5007 EPtot = -2132375.4834 BOND = 20345.6005 ANGLE = 54192.8335 DIHED = 76088.2329 1-4 NB = 25294.0837 1-4 EEL = 341508.5024 VDWAALS = 229357.1365 EELEC = -2879161.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 81213.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644407.0462 EKtot = 487023.7793 EPtot = -2131430.8256 BOND = 20477.8950 ANGLE = 54383.5464 DIHED = 76293.8416 1-4 NB = 25215.8878 1-4 EEL = 341248.4636 VDWAALS = 231163.7653 EELEC = -2880214.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 81214.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644402.2045 EKtot = 487989.8311 EPtot = -2132392.0356 BOND = 20644.8077 ANGLE = 54088.5179 DIHED = 76141.4085 1-4 NB = 25306.6318 1-4 EEL = 341308.0951 VDWAALS = 231107.8346 EELEC = -2880989.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 81215.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644405.7204 EKtot = 488120.3216 EPtot = -2132526.0420 BOND = 20293.6314 ANGLE = 54523.9401 DIHED = 76195.9446 1-4 NB = 25254.7067 1-4 EEL = 341198.5617 VDWAALS = 230377.1583 EELEC = -2880369.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 81216.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644413.7436 EKtot = 487653.3691 EPtot = -2132067.1127 BOND = 20288.0798 ANGLE = 53880.3944 DIHED = 76423.9413 1-4 NB = 25209.1158 1-4 EEL = 341367.5741 VDWAALS = 229849.8024 EELEC = -2879086.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 81217.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644406.3248 EKtot = 487382.0171 EPtot = -2131788.3419 BOND = 20298.2924 ANGLE = 54408.9967 DIHED = 76276.1206 1-4 NB = 25282.2947 1-4 EEL = 341589.2464 VDWAALS = 230652.4812 EELEC = -2880295.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 81218.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644403.4790 EKtot = 486899.2035 EPtot = -2131302.6825 BOND = 20206.2983 ANGLE = 54273.7582 DIHED = 76264.6538 1-4 NB = 25311.3581 1-4 EEL = 341290.8509 VDWAALS = 231470.7877 EELEC = -2880120.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 81219.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644407.6361 EKtot = 487475.1678 EPtot = -2131882.8040 BOND = 20366.1047 ANGLE = 54509.7195 DIHED = 76139.5836 1-4 NB = 25288.3213 1-4 EEL = 341279.4354 VDWAALS = 229812.5724 EELEC = -2879278.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 81220.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644404.6680 EKtot = 488038.1542 EPtot = -2132442.8223 BOND = 20447.4875 ANGLE = 54312.6783 DIHED = 76245.5725 1-4 NB = 25305.2769 1-4 EEL = 341294.1977 VDWAALS = 232663.0592 EELEC = -2882711.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 81221.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644405.9142 EKtot = 487201.9671 EPtot = -2131607.8813 BOND = 20371.1709 ANGLE = 54309.1097 DIHED = 76200.1971 1-4 NB = 25307.5706 1-4 EEL = 341555.8221 VDWAALS = 230295.9291 EELEC = -2879647.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 81222.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644400.7188 EKtot = 488554.6425 EPtot = -2132955.3613 BOND = 20426.7825 ANGLE = 54273.9077 DIHED = 76065.0392 1-4 NB = 25299.7111 1-4 EEL = 341411.4005 VDWAALS = 232233.1108 EELEC = -2882665.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 81223.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644411.5703 EKtot = 488089.5606 EPtot = -2132501.1309 BOND = 20349.7286 ANGLE = 54150.7345 DIHED = 76112.6463 1-4 NB = 25383.5003 1-4 EEL = 341400.0461 VDWAALS = 231128.0480 EELEC = -2881025.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 81224.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644407.7873 EKtot = 487238.7147 EPtot = -2131646.5020 BOND = 20391.3383 ANGLE = 54239.1876 DIHED = 76338.6729 1-4 NB = 25357.0795 1-4 EEL = 341511.9713 VDWAALS = 231066.7996 EELEC = -2880551.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 81225.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644407.3138 EKtot = 488438.0435 EPtot = -2132845.3573 BOND = 20346.7715 ANGLE = 54247.6462 DIHED = 76231.7141 1-4 NB = 25273.7354 1-4 EEL = 341299.9236 VDWAALS = 230176.1359 EELEC = -2880421.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 81226.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644402.7563 EKtot = 487460.3372 EPtot = -2131863.0935 BOND = 20362.1428 ANGLE = 54440.5525 DIHED = 76055.4063 1-4 NB = 25245.8382 1-4 EEL = 341424.4472 VDWAALS = 230649.4333 EELEC = -2880040.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 81227.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644406.2652 EKtot = 487718.4617 EPtot = -2132124.7269 BOND = 20464.2852 ANGLE = 54272.7164 DIHED = 75970.2787 1-4 NB = 25271.5593 1-4 EEL = 341472.0423 VDWAALS = 230883.0089 EELEC = -2880458.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 81228.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644399.7914 EKtot = 488066.8653 EPtot = -2132466.6568 BOND = 20440.1280 ANGLE = 54253.7420 DIHED = 76215.9681 1-4 NB = 25190.5617 1-4 EEL = 341297.8902 VDWAALS = 229870.2207 EELEC = -2879735.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 81229.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644403.6267 EKtot = 487350.1383 EPtot = -2131753.7650 BOND = 20355.2258 ANGLE = 54340.1225 DIHED = 76124.1278 1-4 NB = 25286.6192 1-4 EEL = 341742.1238 VDWAALS = 232179.1783 EELEC = -2881781.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 81230.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644397.6267 EKtot = 487941.7702 EPtot = -2132339.3970 BOND = 20326.9427 ANGLE = 54543.2213 DIHED = 76112.2105 1-4 NB = 25265.3264 1-4 EEL = 341190.3798 VDWAALS = 230361.8115 EELEC = -2880139.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 81231.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644401.7273 EKtot = 488065.8901 EPtot = -2132467.6175 BOND = 20432.8694 ANGLE = 54630.8537 DIHED = 76250.4022 1-4 NB = 25165.7013 1-4 EEL = 341066.6390 VDWAALS = 229351.8626 EELEC = -2879365.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 81232.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644405.3066 EKtot = 488414.4553 EPtot = -2132819.7619 BOND = 20586.5104 ANGLE = 54300.2825 DIHED = 76113.3587 1-4 NB = 25298.6390 1-4 EEL = 341135.0948 VDWAALS = 229851.7615 EELEC = -2880105.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 81233.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644408.1480 EKtot = 487839.4611 EPtot = -2132247.6091 BOND = 20276.6266 ANGLE = 54372.0784 DIHED = 76138.5986 1-4 NB = 25190.7808 1-4 EEL = 341038.9587 VDWAALS = 230734.5838 EELEC = -2879999.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 81234.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644407.7134 EKtot = 488052.0650 EPtot = -2132459.7784 BOND = 20400.5500 ANGLE = 54426.9218 DIHED = 76251.0610 1-4 NB = 25318.8683 1-4 EEL = 341282.8410 VDWAALS = 230276.9722 EELEC = -2880416.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 81235.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644402.3058 EKtot = 487475.0215 EPtot = -2131877.3273 BOND = 20615.7745 ANGLE = 54096.8826 DIHED = 76344.6744 1-4 NB = 25274.7912 1-4 EEL = 341196.3014 VDWAALS = 230354.9208 EELEC = -2879760.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 81236.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644400.6042 EKtot = 487945.2095 EPtot = -2132345.8138 BOND = 20396.8426 ANGLE = 54187.2237 DIHED = 76199.0061 1-4 NB = 25302.1091 1-4 EEL = 341420.5422 VDWAALS = 230825.1911 EELEC = -2880676.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 81237.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644403.4001 EKtot = 487186.3137 EPtot = -2131589.7139 BOND = 20287.4649 ANGLE = 54385.6759 DIHED = 76180.3681 1-4 NB = 25154.7032 1-4 EEL = 341054.4634 VDWAALS = 229434.4830 EELEC = -2878086.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 81238.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644404.2215 EKtot = 488726.6491 EPtot = -2133130.8707 BOND = 20322.8289 ANGLE = 54324.5906 DIHED = 76318.5440 1-4 NB = 25276.8041 1-4 EEL = 340910.0407 VDWAALS = 231089.0412 EELEC = -2881372.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 81239.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644402.2085 EKtot = 487857.0314 EPtot = -2132259.2399 BOND = 20352.3746 ANGLE = 54445.3363 DIHED = 76109.6946 1-4 NB = 25225.8262 1-4 EEL = 340970.9376 VDWAALS = 230455.0860 EELEC = -2879818.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 81240.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644398.8391 EKtot = 488384.7172 EPtot = -2132783.5564 BOND = 20396.0876 ANGLE = 54379.1482 DIHED = 75921.1118 1-4 NB = 25332.5156 1-4 EEL = 341220.9662 VDWAALS = 231198.4843 EELEC = -2881231.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 81241.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644399.5013 EKtot = 488773.9375 EPtot = -2133173.4387 BOND = 20470.6779 ANGLE = 54241.4690 DIHED = 76154.2244 1-4 NB = 25262.9118 1-4 EEL = 341136.8228 VDWAALS = 232443.3930 EELEC = -2882882.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 81242.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644401.7442 EKtot = 487911.8746 EPtot = -2132313.6188 BOND = 20462.3331 ANGLE = 54111.3870 DIHED = 76323.3328 1-4 NB = 25275.2526 1-4 EEL = 341196.6092 VDWAALS = 229908.3060 EELEC = -2879590.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 81243.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644401.0126 EKtot = 487711.7972 EPtot = -2132112.8098 BOND = 20671.0906 ANGLE = 54240.5437 DIHED = 76137.3835 1-4 NB = 25298.4123 1-4 EEL = 341289.6932 VDWAALS = 230380.9844 EELEC = -2880130.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 81244.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644411.9639 EKtot = 488047.2633 EPtot = -2132459.2273 BOND = 20446.5616 ANGLE = 54122.1505 DIHED = 76152.1474 1-4 NB = 25379.6462 1-4 EEL = 341279.4854 VDWAALS = 231094.9817 EELEC = -2880934.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 81245.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644407.4276 EKtot = 488488.9035 EPtot = -2132896.3310 BOND = 20573.1749 ANGLE = 54468.7603 DIHED = 76301.9912 1-4 NB = 25128.3626 1-4 EEL = 340967.9687 VDWAALS = 231237.6317 EELEC = -2881574.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 81246.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644410.0480 EKtot = 487594.5975 EPtot = -2132004.6456 BOND = 20437.2993 ANGLE = 54351.8205 DIHED = 76533.5115 1-4 NB = 25220.0920 1-4 EEL = 341191.0701 VDWAALS = 230735.5284 EELEC = -2880473.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 81247.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644405.8229 EKtot = 487788.6880 EPtot = -2132194.5109 BOND = 20476.8116 ANGLE = 54371.6978 DIHED = 76249.8819 1-4 NB = 25347.0638 1-4 EEL = 341316.3912 VDWAALS = 229999.4337 EELEC = -2879955.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 81248.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644404.3815 EKtot = 487260.0322 EPtot = -2131664.4137 BOND = 20278.9022 ANGLE = 54617.9485 DIHED = 76227.6332 1-4 NB = 25311.8750 1-4 EEL = 341187.4587 VDWAALS = 230479.6254 EELEC = -2879767.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 81249.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644405.0992 EKtot = 487888.4446 EPtot = -2132293.5439 BOND = 20425.4926 ANGLE = 54368.8830 DIHED = 76346.7050 1-4 NB = 25173.0918 1-4 EEL = 341287.1265 VDWAALS = 231657.7641 EELEC = -2881552.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 81250.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644399.2694 EKtot = 488102.5530 EPtot = -2132501.8225 BOND = 20305.4186 ANGLE = 54575.7363 DIHED = 76361.0036 1-4 NB = 25206.6788 1-4 EEL = 341317.5446 VDWAALS = 231598.6905 EELEC = -2881866.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 81251.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644402.7035 EKtot = 487828.8856 EPtot = -2132231.5891 BOND = 20535.8937 ANGLE = 54393.0882 DIHED = 76209.8626 1-4 NB = 25251.7376 1-4 EEL = 341273.5116 VDWAALS = 231193.9602 EELEC = -2881089.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 81252.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644404.7000 EKtot = 487283.7420 EPtot = -2131688.4420 BOND = 20640.0584 ANGLE = 54244.4492 DIHED = 76160.0669 1-4 NB = 25237.1003 1-4 EEL = 341047.1889 VDWAALS = 230743.4793 EELEC = -2879760.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 81253.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644410.3052 EKtot = 488752.3129 EPtot = -2133162.6181 BOND = 20428.1241 ANGLE = 54299.3939 DIHED = 76264.2925 1-4 NB = 25281.6576 1-4 EEL = 341225.1825 VDWAALS = 231146.1443 EELEC = -2881807.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 81254.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644397.8538 EKtot = 487510.6564 EPtot = -2131908.5101 BOND = 20624.1856 ANGLE = 54497.6734 DIHED = 76243.9980 1-4 NB = 25190.1819 1-4 EEL = 341024.9055 VDWAALS = 230344.6196 EELEC = -2879834.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 81255.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644400.7848 EKtot = 487725.8644 EPtot = -2132126.6492 BOND = 20639.6739 ANGLE = 54365.8833 DIHED = 76122.8144 1-4 NB = 25188.4760 1-4 EEL = 341125.6945 VDWAALS = 230528.2337 EELEC = -2880097.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 81256.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644399.2354 EKtot = 487447.2277 EPtot = -2131846.4631 BOND = 20366.6506 ANGLE = 54243.3481 DIHED = 76106.4311 1-4 NB = 25290.8624 1-4 EEL = 341404.3396 VDWAALS = 230964.4284 EELEC = -2880222.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 81257.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644404.2525 EKtot = 487648.8075 EPtot = -2132053.0600 BOND = 20317.6801 ANGLE = 54513.8224 DIHED = 76249.0073 1-4 NB = 25169.7596 1-4 EEL = 341127.7141 VDWAALS = 231311.7892 EELEC = -2880742.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 81258.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644404.2616 EKtot = 488042.9789 EPtot = -2132447.2404 BOND = 20565.4244 ANGLE = 54330.0550 DIHED = 76198.3742 1-4 NB = 25318.0168 1-4 EEL = 341094.3551 VDWAALS = 230724.5444 EELEC = -2880678.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 81259.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644406.3299 EKtot = 488813.1306 EPtot = -2133219.4605 BOND = 20527.8851 ANGLE = 54342.4587 DIHED = 76133.7124 1-4 NB = 25152.2216 1-4 EEL = 340997.0256 VDWAALS = 230673.8119 EELEC = -2881046.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 81260.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644404.7093 EKtot = 488565.9990 EPtot = -2132970.7083 BOND = 20398.7200 ANGLE = 54145.9635 DIHED = 76265.6706 1-4 NB = 25275.6915 1-4 EEL = 341494.1833 VDWAALS = 230182.1768 EELEC = -2880733.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 81261.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644398.6429 EKtot = 487643.8838 EPtot = -2132042.5267 BOND = 20348.9135 ANGLE = 54359.1610 DIHED = 76248.6939 1-4 NB = 25259.5396 1-4 EEL = 340950.8700 VDWAALS = 231276.6294 EELEC = -2880486.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 81262.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644400.0969 EKtot = 487868.8759 EPtot = -2132268.9729 BOND = 20349.7344 ANGLE = 54074.5037 DIHED = 76306.4815 1-4 NB = 25397.4108 1-4 EEL = 341603.9794 VDWAALS = 230158.0425 EELEC = -2880159.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 81263.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644399.3692 EKtot = 487431.5604 EPtot = -2131830.9296 BOND = 20472.7359 ANGLE = 54387.2301 DIHED = 76260.8122 1-4 NB = 25276.5099 1-4 EEL = 341414.1389 VDWAALS = 230396.1072 EELEC = -2880038.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 81264.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644409.1902 EKtot = 487944.2677 EPtot = -2132353.4579 BOND = 20399.3063 ANGLE = 54162.7700 DIHED = 76148.7413 1-4 NB = 25344.4222 1-4 EEL = 341280.3800 VDWAALS = 231464.1040 EELEC = -2881153.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 81265.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644401.7852 EKtot = 487991.4774 EPtot = -2132393.2626 BOND = 20363.0239 ANGLE = 54249.7727 DIHED = 76361.7530 1-4 NB = 25373.1839 1-4 EEL = 341549.7691 VDWAALS = 230091.0831 EELEC = -2880381.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 81266.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644401.5590 EKtot = 487601.0736 EPtot = -2132002.6326 BOND = 20298.0635 ANGLE = 54287.2588 DIHED = 76157.9741 1-4 NB = 25419.3597 1-4 EEL = 341512.9646 VDWAALS = 230754.7232 EELEC = -2880432.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 81267.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644404.6454 EKtot = 487520.7655 EPtot = -2131925.4109 BOND = 20557.1148 ANGLE = 54148.3256 DIHED = 76102.4336 1-4 NB = 25269.2667 1-4 EEL = 341145.1738 VDWAALS = 230161.1793 EELEC = -2879308.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 81268.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644401.5230 EKtot = 488388.1641 EPtot = -2132789.6870 BOND = 20478.5831 ANGLE = 54561.8358 DIHED = 76338.7476 1-4 NB = 25155.1113 1-4 EEL = 341155.2933 VDWAALS = 230093.3215 EELEC = -2880572.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 81269.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644400.0884 EKtot = 487922.1881 EPtot = -2132322.2764 BOND = 20332.6096 ANGLE = 54266.9037 DIHED = 76192.8137 1-4 NB = 25238.7109 1-4 EEL = 341265.9686 VDWAALS = 231138.3092 EELEC = -2880757.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 81270.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644390.6643 EKtot = 487710.8676 EPtot = -2132101.5319 BOND = 20475.1012 ANGLE = 54345.8051 DIHED = 76180.3389 1-4 NB = 25387.9123 1-4 EEL = 341408.1816 VDWAALS = 231474.4989 EELEC = -2881373.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 81271.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644395.3914 EKtot = 487838.2869 EPtot = -2132233.6783 BOND = 20599.0547 ANGLE = 54352.5832 DIHED = 76075.7029 1-4 NB = 25353.8386 1-4 EEL = 341380.2154 VDWAALS = 229762.5844 EELEC = -2879757.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 81272.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644400.2715 EKtot = 488316.9983 EPtot = -2132717.2699 BOND = 20478.0904 ANGLE = 54494.5301 DIHED = 76190.7662 1-4 NB = 25320.8838 1-4 EEL = 341304.7446 VDWAALS = 230877.4669 EELEC = -2881383.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 81273.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644401.4150 EKtot = 487675.5372 EPtot = -2132076.9523 BOND = 20363.3338 ANGLE = 54444.2806 DIHED = 76184.5790 1-4 NB = 25183.5179 1-4 EEL = 341380.9544 VDWAALS = 231211.5200 EELEC = -2880845.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 81274.000 TEMP(K) = 319.84 PRESS = 0.0 Etot = -1644407.0165 EKtot = 489273.6356 EPtot = -2133680.6521 BOND = 20417.7601 ANGLE = 54214.3204 DIHED = 76119.3242 1-4 NB = 25237.4256 1-4 EEL = 341608.7110 VDWAALS = 231405.4163 EELEC = -2882683.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 81275.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644401.7611 EKtot = 488242.2416 EPtot = -2132644.0026 BOND = 20433.7579 ANGLE = 54187.0583 DIHED = 76151.8234 1-4 NB = 25393.6813 1-4 EEL = 341400.4043 VDWAALS = 230940.6950 EELEC = -2881151.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 81276.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644406.2778 EKtot = 487703.0767 EPtot = -2132109.3545 BOND = 20502.0783 ANGLE = 54056.9999 DIHED = 76183.9773 1-4 NB = 25334.1363 1-4 EEL = 341416.8479 VDWAALS = 230439.4124 EELEC = -2880042.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 81277.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644404.4385 EKtot = 488340.7489 EPtot = -2132745.1874 BOND = 20444.1970 ANGLE = 54249.3948 DIHED = 76156.3173 1-4 NB = 25338.4081 1-4 EEL = 341542.4222 VDWAALS = 230561.6885 EELEC = -2881037.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 81278.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644401.3387 EKtot = 488076.2689 EPtot = -2132477.6076 BOND = 20419.5712 ANGLE = 54334.7950 DIHED = 76206.4924 1-4 NB = 25322.6227 1-4 EEL = 341250.6953 VDWAALS = 231618.1820 EELEC = -2881629.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 81279.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644407.9553 EKtot = 487250.8047 EPtot = -2131658.7600 BOND = 20336.1764 ANGLE = 53801.9720 DIHED = 76463.9976 1-4 NB = 25358.8786 1-4 EEL = 341556.7490 VDWAALS = 231166.7980 EELEC = -2880343.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 81280.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644400.3182 EKtot = 488313.7389 EPtot = -2132714.0571 BOND = 20596.0130 ANGLE = 54232.7303 DIHED = 76232.5356 1-4 NB = 25170.1891 1-4 EEL = 341292.3735 VDWAALS = 229600.3111 EELEC = -2879838.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 81281.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644404.0080 EKtot = 487406.6544 EPtot = -2131810.6624 BOND = 20316.8521 ANGLE = 54015.0486 DIHED = 76269.9357 1-4 NB = 25205.6799 1-4 EEL = 341592.2622 VDWAALS = 231069.4278 EELEC = -2880279.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 81282.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644402.7876 EKtot = 487076.8088 EPtot = -2131479.5964 BOND = 20691.3993 ANGLE = 54104.0004 DIHED = 76302.6194 1-4 NB = 25245.3311 1-4 EEL = 341479.3950 VDWAALS = 230418.6202 EELEC = -2879720.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 81283.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644402.0518 EKtot = 487300.0088 EPtot = -2131702.0606 BOND = 20447.3909 ANGLE = 54382.8237 DIHED = 76236.0210 1-4 NB = 25322.0809 1-4 EEL = 341280.7581 VDWAALS = 231586.5471 EELEC = -2880957.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 81284.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644402.8110 EKtot = 488147.3237 EPtot = -2132550.1347 BOND = 20414.4784 ANGLE = 54225.2792 DIHED = 76091.4286 1-4 NB = 25272.3389 1-4 EEL = 341304.1328 VDWAALS = 231179.7952 EELEC = -2881037.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 81285.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644407.6604 EKtot = 488293.4249 EPtot = -2132701.0853 BOND = 20408.9707 ANGLE = 54261.6176 DIHED = 76435.7856 1-4 NB = 25178.8722 1-4 EEL = 341185.8427 VDWAALS = 231457.0155 EELEC = -2881629.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 81286.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644402.4825 EKtot = 487725.2018 EPtot = -2132127.6844 BOND = 20419.5028 ANGLE = 54259.4407 DIHED = 76259.9866 1-4 NB = 25248.4069 1-4 EEL = 341052.7096 VDWAALS = 230801.4046 EELEC = -2880169.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 81287.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644407.4214 EKtot = 487611.7451 EPtot = -2132019.1665 BOND = 20303.8704 ANGLE = 54329.1482 DIHED = 76402.9623 1-4 NB = 25186.6607 1-4 EEL = 341407.0044 VDWAALS = 229804.1969 EELEC = -2879453.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 81288.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644403.7901 EKtot = 488074.6157 EPtot = -2132478.4058 BOND = 20366.7526 ANGLE = 54319.3070 DIHED = 76171.6174 1-4 NB = 25339.9102 1-4 EEL = 341239.0036 VDWAALS = 231121.6216 EELEC = -2881036.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 81289.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644403.2623 EKtot = 488504.6550 EPtot = -2132907.9174 BOND = 20330.2546 ANGLE = 54543.6825 DIHED = 76371.6335 1-4 NB = 25306.3458 1-4 EEL = 341419.6438 VDWAALS = 231627.9404 EELEC = -2882507.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 81290.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644403.2628 EKtot = 487748.5463 EPtot = -2132151.8091 BOND = 20411.3197 ANGLE = 54417.4366 DIHED = 76243.8132 1-4 NB = 25289.1719 1-4 EEL = 341534.2352 VDWAALS = 230539.9295 EELEC = -2880587.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 81291.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644406.8703 EKtot = 488102.1653 EPtot = -2132509.0356 BOND = 20633.0919 ANGLE = 54381.0827 DIHED = 76352.9678 1-4 NB = 25304.0326 1-4 EEL = 341166.5253 VDWAALS = 231006.9520 EELEC = -2881353.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 81292.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644402.6677 EKtot = 487731.8280 EPtot = -2132134.4957 BOND = 20484.7806 ANGLE = 54458.6009 DIHED = 76201.4353 1-4 NB = 25368.2336 1-4 EEL = 341385.7409 VDWAALS = 231880.0694 EELEC = -2881913.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 81293.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644404.3175 EKtot = 487997.9975 EPtot = -2132402.3151 BOND = 20258.3420 ANGLE = 54347.5576 DIHED = 76195.8355 1-4 NB = 25264.0059 1-4 EEL = 341332.0348 VDWAALS = 231348.1729 EELEC = -2881148.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 81294.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644401.7415 EKtot = 486749.0745 EPtot = -2131150.8160 BOND = 20478.5140 ANGLE = 54288.4963 DIHED = 76391.6677 1-4 NB = 25257.0330 1-4 EEL = 341473.3607 VDWAALS = 231000.4647 EELEC = -2880040.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 81295.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644404.9899 EKtot = 487383.7516 EPtot = -2131788.7415 BOND = 20340.3006 ANGLE = 54293.1302 DIHED = 76193.6889 1-4 NB = 25302.8576 1-4 EEL = 341467.5274 VDWAALS = 230307.3240 EELEC = -2879693.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 81296.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644409.1616 EKtot = 487814.6502 EPtot = -2132223.8118 BOND = 20317.3569 ANGLE = 54388.5322 DIHED = 76204.0964 1-4 NB = 25261.6011 1-4 EEL = 341708.1971 VDWAALS = 230105.3013 EELEC = -2880208.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 81297.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644402.5571 EKtot = 487531.2549 EPtot = -2131933.8120 BOND = 20506.2017 ANGLE = 54118.6325 DIHED = 76317.1719 1-4 NB = 25267.0446 1-4 EEL = 341417.8320 VDWAALS = 230244.7085 EELEC = -2879805.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 81298.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644408.2129 EKtot = 487508.4418 EPtot = -2131916.6547 BOND = 20413.7719 ANGLE = 54443.8827 DIHED = 76284.7385 1-4 NB = 25222.8428 1-4 EEL = 341311.9575 VDWAALS = 230870.7342 EELEC = -2880464.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 81299.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644403.2173 EKtot = 488108.0488 EPtot = -2132511.2660 BOND = 20627.4144 ANGLE = 54287.9491 DIHED = 76140.4231 1-4 NB = 25303.5620 1-4 EEL = 341383.6727 VDWAALS = 232679.4357 EELEC = -2882933.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 81300.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644403.9863 EKtot = 487595.8452 EPtot = -2131999.8314 BOND = 20493.2993 ANGLE = 54400.4632 DIHED = 76247.5541 1-4 NB = 25217.7641 1-4 EEL = 341334.3934 VDWAALS = 231647.8968 EELEC = -2881341.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 81301.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644405.5981 EKtot = 487011.9938 EPtot = -2131417.5919 BOND = 20349.1956 ANGLE = 54519.6801 DIHED = 76140.6692 1-4 NB = 25345.6452 1-4 EEL = 341287.1268 VDWAALS = 231137.3103 EELEC = -2880197.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 81302.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644402.3667 EKtot = 487840.1544 EPtot = -2132242.5211 BOND = 20587.0857 ANGLE = 54291.3367 DIHED = 76268.6493 1-4 NB = 25201.5589 1-4 EEL = 341638.5740 VDWAALS = 231114.9037 EELEC = -2881344.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 81303.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644400.9823 EKtot = 487474.0823 EPtot = -2131875.0646 BOND = 20633.6707 ANGLE = 54619.2391 DIHED = 76280.1207 1-4 NB = 25269.8133 1-4 EEL = 341139.0529 VDWAALS = 229828.2765 EELEC = -2879645.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 81304.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644408.3478 EKtot = 488763.4747 EPtot = -2133171.8225 BOND = 20584.5573 ANGLE = 53981.1461 DIHED = 76291.8123 1-4 NB = 25238.0123 1-4 EEL = 341462.1905 VDWAALS = 230407.3961 EELEC = -2881136.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 81305.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644405.1957 EKtot = 487928.3821 EPtot = -2132333.5778 BOND = 20526.1277 ANGLE = 54127.1477 DIHED = 76152.9151 1-4 NB = 25258.2399 1-4 EEL = 341342.1831 VDWAALS = 230103.4267 EELEC = -2879843.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 81306.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644401.9769 EKtot = 487920.0456 EPtot = -2132322.0225 BOND = 20600.7615 ANGLE = 53958.7295 DIHED = 76350.4907 1-4 NB = 25188.6631 1-4 EEL = 341473.8614 VDWAALS = 230492.1400 EELEC = -2880386.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 81307.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644407.2051 EKtot = 487883.2962 EPtot = -2132290.5013 BOND = 20426.3700 ANGLE = 54302.4437 DIHED = 76252.7315 1-4 NB = 25377.3939 1-4 EEL = 341698.5373 VDWAALS = 231827.1573 EELEC = -2882175.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 81308.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644400.6065 EKtot = 487196.7003 EPtot = -2131597.3068 BOND = 20440.5927 ANGLE = 54270.2072 DIHED = 76261.7797 1-4 NB = 25244.9450 1-4 EEL = 341257.2671 VDWAALS = 230714.1808 EELEC = -2879786.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 81309.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644409.8900 EKtot = 487858.2144 EPtot = -2132268.1044 BOND = 20409.4860 ANGLE = 54262.2071 DIHED = 76157.9368 1-4 NB = 25196.2656 1-4 EEL = 341320.7538 VDWAALS = 230537.3805 EELEC = -2880152.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 81310.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644405.2660 EKtot = 488093.3811 EPtot = -2132498.6471 BOND = 20497.3703 ANGLE = 54119.9834 DIHED = 76160.2683 1-4 NB = 25369.9900 1-4 EEL = 341485.1615 VDWAALS = 230335.6583 EELEC = -2880467.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 81311.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644408.7901 EKtot = 487889.0090 EPtot = -2132297.7991 BOND = 20392.0643 ANGLE = 54152.3567 DIHED = 76361.0237 1-4 NB = 25324.3337 1-4 EEL = 341277.3536 VDWAALS = 231318.4773 EELEC = -2881123.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 81312.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644404.1524 EKtot = 487265.2503 EPtot = -2131669.4027 BOND = 20496.3463 ANGLE = 54422.4659 DIHED = 76291.8094 1-4 NB = 25281.0464 1-4 EEL = 341596.3939 VDWAALS = 229563.4896 EELEC = -2879320.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 81313.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644409.1926 EKtot = 488444.0903 EPtot = -2132853.2829 BOND = 20386.7537 ANGLE = 54261.2138 DIHED = 76296.1341 1-4 NB = 25293.5509 1-4 EEL = 341222.4147 VDWAALS = 231124.8002 EELEC = -2881438.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 81314.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644410.1167 EKtot = 488070.1409 EPtot = -2132480.2576 BOND = 20786.7366 ANGLE = 54027.8878 DIHED = 76351.4956 1-4 NB = 25369.1023 1-4 EEL = 341268.1283 VDWAALS = 230813.7004 EELEC = -2881097.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 81315.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644403.9685 EKtot = 487093.5355 EPtot = -2131497.5040 BOND = 20374.4666 ANGLE = 54361.2967 DIHED = 76427.0405 1-4 NB = 25290.3105 1-4 EEL = 341240.8590 VDWAALS = 229621.3106 EELEC = -2878812.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 81316.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644411.8636 EKtot = 488252.8018 EPtot = -2132664.6654 BOND = 20548.4864 ANGLE = 54061.7141 DIHED = 76212.8594 1-4 NB = 25158.6845 1-4 EEL = 341285.7891 VDWAALS = 230428.2553 EELEC = -2880360.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 81317.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644408.8634 EKtot = 487910.5448 EPtot = -2132319.4083 BOND = 20421.6696 ANGLE = 54514.1115 DIHED = 76293.9453 1-4 NB = 25257.2534 1-4 EEL = 341237.8663 VDWAALS = 229379.2040 EELEC = -2879423.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 81318.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644407.2893 EKtot = 487519.5325 EPtot = -2131926.8219 BOND = 20600.7667 ANGLE = 54068.9162 DIHED = 76212.8897 1-4 NB = 25252.0068 1-4 EEL = 340993.9603 VDWAALS = 230649.3514 EELEC = -2879704.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 81319.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644407.7989 EKtot = 487878.3198 EPtot = -2132286.1187 BOND = 20563.1741 ANGLE = 54377.4654 DIHED = 76111.8535 1-4 NB = 25382.5792 1-4 EEL = 341527.5609 VDWAALS = 229775.0832 EELEC = -2880023.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 81320.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644410.2842 EKtot = 488048.1722 EPtot = -2132458.4564 BOND = 20324.0052 ANGLE = 54215.1208 DIHED = 76321.3480 1-4 NB = 25418.4741 1-4 EEL = 341553.9059 VDWAALS = 232298.9632 EELEC = -2882590.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 81321.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644410.6189 EKtot = 488451.3184 EPtot = -2132861.9373 BOND = 20398.4505 ANGLE = 54459.0571 DIHED = 76349.4579 1-4 NB = 25248.5909 1-4 EEL = 341328.6349 VDWAALS = 230046.6330 EELEC = -2880692.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 81322.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644401.6360 EKtot = 487080.7104 EPtot = -2131482.3464 BOND = 20501.0826 ANGLE = 54650.2897 DIHED = 76304.9374 1-4 NB = 25053.7370 1-4 EEL = 340946.2739 VDWAALS = 231110.5577 EELEC = -2880049.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 81323.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644410.0580 EKtot = 487987.4467 EPtot = -2132397.5047 BOND = 20507.2439 ANGLE = 53999.2265 DIHED = 76204.6332 1-4 NB = 25313.6668 1-4 EEL = 341332.4535 VDWAALS = 229493.1457 EELEC = -2879247.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 81324.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644414.3014 EKtot = 487587.3311 EPtot = -2132001.6325 BOND = 20350.2059 ANGLE = 54290.8021 DIHED = 76285.8097 1-4 NB = 25361.4000 1-4 EEL = 341408.4643 VDWAALS = 229779.0839 EELEC = -2879477.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 81325.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644406.1704 EKtot = 488509.1155 EPtot = -2132915.2859 BOND = 20587.2309 ANGLE = 54129.3375 DIHED = 76195.2490 1-4 NB = 25321.5969 1-4 EEL = 341318.7428 VDWAALS = 231317.6676 EELEC = -2881785.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 81326.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644401.2523 EKtot = 487093.3315 EPtot = -2131494.5838 BOND = 20660.3542 ANGLE = 54363.8470 DIHED = 76311.9578 1-4 NB = 25324.4504 1-4 EEL = 341416.7700 VDWAALS = 230308.8937 EELEC = -2879880.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 81327.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644404.3342 EKtot = 487392.8522 EPtot = -2131797.1864 BOND = 20297.3652 ANGLE = 54280.4581 DIHED = 76299.4253 1-4 NB = 25285.3625 1-4 EEL = 341333.4901 VDWAALS = 230738.1886 EELEC = -2880031.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 81328.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644406.0527 EKtot = 488457.3697 EPtot = -2132863.4224 BOND = 20484.0111 ANGLE = 54293.0654 DIHED = 76308.3044 1-4 NB = 25169.3034 1-4 EEL = 341019.0139 VDWAALS = 229528.3004 EELEC = -2879665.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 81329.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644403.7718 EKtot = 487527.5437 EPtot = -2131931.3155 BOND = 20631.6628 ANGLE = 54253.2054 DIHED = 76291.4523 1-4 NB = 25227.0524 1-4 EEL = 341020.8050 VDWAALS = 230156.3341 EELEC = -2879511.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 81330.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644409.9252 EKtot = 488502.1562 EPtot = -2132912.0815 BOND = 20663.6084 ANGLE = 54022.1413 DIHED = 76049.5061 1-4 NB = 25233.8490 1-4 EEL = 341613.0554 VDWAALS = 231241.0599 EELEC = -2881735.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 81331.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644400.3798 EKtot = 487294.5742 EPtot = -2131694.9540 BOND = 20471.5434 ANGLE = 54201.5203 DIHED = 76253.6376 1-4 NB = 25314.8164 1-4 EEL = 341251.5035 VDWAALS = 230592.4759 EELEC = -2879780.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 81332.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644400.6086 EKtot = 488199.5977 EPtot = -2132600.2063 BOND = 20503.6132 ANGLE = 54473.9873 DIHED = 76082.3101 1-4 NB = 25217.4394 1-4 EEL = 341340.7439 VDWAALS = 229894.8994 EELEC = -2880113.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 81333.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644401.5336 EKtot = 487436.7937 EPtot = -2131838.3273 BOND = 20552.7304 ANGLE = 54140.3276 DIHED = 76287.5638 1-4 NB = 25380.0696 1-4 EEL = 341335.9965 VDWAALS = 230989.6106 EELEC = -2880524.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 81334.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644408.3989 EKtot = 487718.8343 EPtot = -2132127.2332 BOND = 20427.5544 ANGLE = 54324.6569 DIHED = 76360.0576 1-4 NB = 25306.7403 1-4 EEL = 341114.2589 VDWAALS = 231116.3540 EELEC = -2880776.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 81335.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644405.7997 EKtot = 486764.2892 EPtot = -2131170.0889 BOND = 20444.7739 ANGLE = 54143.1792 DIHED = 76276.9844 1-4 NB = 25187.4294 1-4 EEL = 341427.0651 VDWAALS = 228939.6263 EELEC = -2877589.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 81336.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644410.2896 EKtot = 487508.7697 EPtot = -2131919.0593 BOND = 20497.4478 ANGLE = 54456.8990 DIHED = 76149.8177 1-4 NB = 25367.7227 1-4 EEL = 341378.2933 VDWAALS = 231307.1989 EELEC = -2881076.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 81337.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644409.9775 EKtot = 487434.1268 EPtot = -2131844.1042 BOND = 20532.2804 ANGLE = 54378.3175 DIHED = 76225.1545 1-4 NB = 25279.5389 1-4 EEL = 340989.8733 VDWAALS = 229678.9159 EELEC = -2878928.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 81338.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644403.3332 EKtot = 487807.0945 EPtot = -2132210.4277 BOND = 20460.6423 ANGLE = 54427.5564 DIHED = 76207.8842 1-4 NB = 25267.4961 1-4 EEL = 341404.2425 VDWAALS = 230948.3762 EELEC = -2880926.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 81339.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644407.7432 EKtot = 487589.6586 EPtot = -2131997.4017 BOND = 20391.0173 ANGLE = 54526.6968 DIHED = 76166.4468 1-4 NB = 25331.0965 1-4 EEL = 341265.9441 VDWAALS = 230234.5746 EELEC = -2879913.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 81340.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644403.8714 EKtot = 488418.8443 EPtot = -2132822.7157 BOND = 20451.1938 ANGLE = 54247.6015 DIHED = 76197.4201 1-4 NB = 25294.5542 1-4 EEL = 341125.3347 VDWAALS = 230294.0137 EELEC = -2880432.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 81341.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644401.3317 EKtot = 487544.6572 EPtot = -2131945.9889 BOND = 20498.5199 ANGLE = 54037.2922 DIHED = 76100.6530 1-4 NB = 25341.7916 1-4 EEL = 341258.0267 VDWAALS = 230184.3656 EELEC = -2879366.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 81342.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644407.7922 EKtot = 488508.8103 EPtot = -2132916.6025 BOND = 20512.1676 ANGLE = 54223.7008 DIHED = 76090.7986 1-4 NB = 25177.7952 1-4 EEL = 341022.7327 VDWAALS = 230943.9491 EELEC = -2880887.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 81343.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644403.1153 EKtot = 487924.7343 EPtot = -2132327.8496 BOND = 20598.1844 ANGLE = 54189.5884 DIHED = 76208.9157 1-4 NB = 25158.7272 1-4 EEL = 341106.0404 VDWAALS = 228935.3259 EELEC = -2878524.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 81344.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644402.3582 EKtot = 487521.7862 EPtot = -2131924.1443 BOND = 20524.4765 ANGLE = 54193.7041 DIHED = 76460.1155 1-4 NB = 25207.1192 1-4 EEL = 341353.0814 VDWAALS = 229644.4237 EELEC = -2879307.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 81345.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644402.6946 EKtot = 487602.5256 EPtot = -2132005.2202 BOND = 20504.8418 ANGLE = 54655.3441 DIHED = 76136.4804 1-4 NB = 25228.3363 1-4 EEL = 341254.0011 VDWAALS = 229832.3395 EELEC = -2879616.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 81346.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644404.2574 EKtot = 487956.7801 EPtot = -2132361.0375 BOND = 20557.0842 ANGLE = 54490.6491 DIHED = 76389.2365 1-4 NB = 25353.6540 1-4 EEL = 341041.2506 VDWAALS = 230961.2638 EELEC = -2881154.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 81347.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644403.5591 EKtot = 487649.2659 EPtot = -2132052.8250 BOND = 20491.4199 ANGLE = 54308.1424 DIHED = 76287.7404 1-4 NB = 25245.7329 1-4 EEL = 341040.7531 VDWAALS = 230920.4759 EELEC = -2880347.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 81348.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644399.3914 EKtot = 487463.6638 EPtot = -2131863.0552 BOND = 20376.8278 ANGLE = 54502.3349 DIHED = 76384.5536 1-4 NB = 25240.3894 1-4 EEL = 341495.4555 VDWAALS = 231244.6793 EELEC = -2881107.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 81349.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644402.5893 EKtot = 487793.7404 EPtot = -2132196.3298 BOND = 20428.7139 ANGLE = 54366.2912 DIHED = 76189.3914 1-4 NB = 25289.5915 1-4 EEL = 341525.8282 VDWAALS = 231029.9803 EELEC = -2881026.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 81350.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644404.8097 EKtot = 487818.7493 EPtot = -2132223.5590 BOND = 20281.0732 ANGLE = 54556.6628 DIHED = 76184.7914 1-4 NB = 25277.0752 1-4 EEL = 341099.5318 VDWAALS = 231071.4421 EELEC = -2880694.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 81351.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644403.5924 EKtot = 487886.8061 EPtot = -2132290.3985 BOND = 20444.6958 ANGLE = 54126.3727 DIHED = 76291.9613 1-4 NB = 25329.8966 1-4 EEL = 341253.5076 VDWAALS = 231163.0755 EELEC = -2880899.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 81352.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644405.3239 EKtot = 487565.8090 EPtot = -2131971.1329 BOND = 20528.1543 ANGLE = 54281.9235 DIHED = 76319.4110 1-4 NB = 25337.2457 1-4 EEL = 341372.0800 VDWAALS = 230116.5317 EELEC = -2879926.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 81353.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644402.3680 EKtot = 487809.3862 EPtot = -2132211.7542 BOND = 20448.8304 ANGLE = 54427.9510 DIHED = 76276.6366 1-4 NB = 25235.7401 1-4 EEL = 340976.5561 VDWAALS = 230854.9368 EELEC = -2880432.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 81354.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644406.0744 EKtot = 488149.5469 EPtot = -2132555.6213 BOND = 20262.9953 ANGLE = 54521.7063 DIHED = 76194.3328 1-4 NB = 25237.8945 1-4 EEL = 341276.7235 VDWAALS = 230597.3530 EELEC = -2880646.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 81355.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644406.6472 EKtot = 487989.2159 EPtot = -2132395.8631 BOND = 20353.4774 ANGLE = 54396.8052 DIHED = 76279.5756 1-4 NB = 25362.2110 1-4 EEL = 341299.4306 VDWAALS = 231449.7086 EELEC = -2881537.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 81356.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644404.7086 EKtot = 488766.4349 EPtot = -2133171.1435 BOND = 20649.8422 ANGLE = 54188.4934 DIHED = 76209.5256 1-4 NB = 25279.5141 1-4 EEL = 341180.6758 VDWAALS = 230469.6122 EELEC = -2881148.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 81357.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644406.4830 EKtot = 487365.7274 EPtot = -2131772.2104 BOND = 20450.4002 ANGLE = 54342.6739 DIHED = 76295.5709 1-4 NB = 25244.0812 1-4 EEL = 341339.6073 VDWAALS = 229854.0803 EELEC = -2879298.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 81358.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644401.7814 EKtot = 487714.2273 EPtot = -2132116.0087 BOND = 20693.9927 ANGLE = 54435.0444 DIHED = 76365.0013 1-4 NB = 25233.1520 1-4 EEL = 341389.5947 VDWAALS = 231044.1977 EELEC = -2881276.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 81359.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644400.7865 EKtot = 487456.0571 EPtot = -2131856.8437 BOND = 20553.8861 ANGLE = 54236.6850 DIHED = 76217.5663 1-4 NB = 25339.0181 1-4 EEL = 341455.9213 VDWAALS = 230459.2507 EELEC = -2880119.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 81360.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644405.4334 EKtot = 487317.2978 EPtot = -2131722.7313 BOND = 20673.2056 ANGLE = 54565.0691 DIHED = 76112.9311 1-4 NB = 25197.9143 1-4 EEL = 341264.9002 VDWAALS = 230570.8677 EELEC = -2880107.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 81361.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644406.1076 EKtot = 487800.1392 EPtot = -2132206.2468 BOND = 20329.5822 ANGLE = 54519.5115 DIHED = 76289.2643 1-4 NB = 25249.5863 1-4 EEL = 341393.2549 VDWAALS = 231753.3361 EELEC = -2881740.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 81362.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644409.0845 EKtot = 488536.9908 EPtot = -2132946.0753 BOND = 20663.6998 ANGLE = 54281.6698 DIHED = 76222.3734 1-4 NB = 25232.8468 1-4 EEL = 341082.9836 VDWAALS = 231128.5800 EELEC = -2881558.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 81363.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644404.9756 EKtot = 487202.5868 EPtot = -2131607.5624 BOND = 20573.4638 ANGLE = 54306.0527 DIHED = 76441.2765 1-4 NB = 25262.7689 1-4 EEL = 341143.2368 VDWAALS = 231725.3624 EELEC = -2881059.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 81364.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644401.7065 EKtot = 487636.4324 EPtot = -2132038.1389 BOND = 20599.1948 ANGLE = 54183.8587 DIHED = 76343.6245 1-4 NB = 25407.5316 1-4 EEL = 341538.0182 VDWAALS = 231083.2748 EELEC = -2881193.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 81365.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644406.6138 EKtot = 488011.5890 EPtot = -2132418.2028 BOND = 20696.3325 ANGLE = 54399.8303 DIHED = 76414.4312 1-4 NB = 25302.2664 1-4 EEL = 341149.6879 VDWAALS = 231143.6875 EELEC = -2881524.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 81366.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644407.1322 EKtot = 487668.8973 EPtot = -2132076.0295 BOND = 20441.8233 ANGLE = 54618.5663 DIHED = 76297.8198 1-4 NB = 25262.4673 1-4 EEL = 341435.2292 VDWAALS = 230672.4072 EELEC = -2880804.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 81367.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644404.6844 EKtot = 488239.0149 EPtot = -2132643.6993 BOND = 20502.5024 ANGLE = 54316.1176 DIHED = 76166.7413 1-4 NB = 25372.2012 1-4 EEL = 341313.3628 VDWAALS = 231448.7468 EELEC = -2881763.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 81368.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644402.8688 EKtot = 487565.6810 EPtot = -2131968.5498 BOND = 20738.6498 ANGLE = 54591.0301 DIHED = 76169.4046 1-4 NB = 25251.2999 1-4 EEL = 341090.3843 VDWAALS = 230179.9460 EELEC = -2879989.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 81369.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644406.4025 EKtot = 487987.8927 EPtot = -2132394.2953 BOND = 20566.4589 ANGLE = 54300.0953 DIHED = 76264.2792 1-4 NB = 25222.7521 1-4 EEL = 341564.4932 VDWAALS = 229135.6975 EELEC = -2879448.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 81370.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644408.8232 EKtot = 488151.6931 EPtot = -2132560.5163 BOND = 20570.2358 ANGLE = 54580.6475 DIHED = 76242.6368 1-4 NB = 25243.4158 1-4 EEL = 341124.6195 VDWAALS = 230151.4799 EELEC = -2880473.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 81371.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644406.5178 EKtot = 488350.1230 EPtot = -2132756.6409 BOND = 20287.6691 ANGLE = 54441.8915 DIHED = 76251.1427 1-4 NB = 25393.0774 1-4 EEL = 341397.9992 VDWAALS = 230981.6056 EELEC = -2881510.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 81372.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644405.9607 EKtot = 487566.2105 EPtot = -2131972.1711 BOND = 20442.9895 ANGLE = 54757.3155 DIHED = 76234.0623 1-4 NB = 25145.5046 1-4 EEL = 341163.9796 VDWAALS = 230853.1924 EELEC = -2880569.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 81373.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644399.5866 EKtot = 488150.9491 EPtot = -2132550.5357 BOND = 20484.1719 ANGLE = 54471.1134 DIHED = 76400.5817 1-4 NB = 25147.8882 1-4 EEL = 341107.6853 VDWAALS = 230349.6918 EELEC = -2880511.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 81374.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644401.5729 EKtot = 486811.3867 EPtot = -2131212.9596 BOND = 20447.7496 ANGLE = 54593.5143 DIHED = 76570.6135 1-4 NB = 25148.5581 1-4 EEL = 341421.8686 VDWAALS = 231085.0307 EELEC = -2880480.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 81375.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644408.5709 EKtot = 488005.3360 EPtot = -2132413.9069 BOND = 20583.7369 ANGLE = 54186.7450 DIHED = 76273.6791 1-4 NB = 25341.4384 1-4 EEL = 341217.7462 VDWAALS = 231244.2184 EELEC = -2881261.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 81376.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644402.3376 EKtot = 487046.9308 EPtot = -2131449.2683 BOND = 20349.9150 ANGLE = 54463.5997 DIHED = 76283.4642 1-4 NB = 25299.2172 1-4 EEL = 341288.7643 VDWAALS = 230160.4908 EELEC = -2879294.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 81377.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644399.1496 EKtot = 487622.2145 EPtot = -2132021.3640 BOND = 20538.3658 ANGLE = 54464.6323 DIHED = 76207.8350 1-4 NB = 25325.9440 1-4 EEL = 341296.1053 VDWAALS = 230677.9033 EELEC = -2880532.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 81378.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644408.7305 EKtot = 487857.5931 EPtot = -2132266.3236 BOND = 20772.8060 ANGLE = 54262.0424 DIHED = 76242.2416 1-4 NB = 25243.0156 1-4 EEL = 341199.5126 VDWAALS = 230099.0784 EELEC = -2880085.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 81379.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644410.9672 EKtot = 488181.8871 EPtot = -2132592.8543 BOND = 20511.5758 ANGLE = 54613.8553 DIHED = 76329.5724 1-4 NB = 25222.9415 1-4 EEL = 341130.8461 VDWAALS = 229702.4368 EELEC = -2880104.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 81380.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644405.1173 EKtot = 488596.9591 EPtot = -2133002.0764 BOND = 20411.6933 ANGLE = 54574.2520 DIHED = 76194.5761 1-4 NB = 25190.2526 1-4 EEL = 341125.0566 VDWAALS = 230566.4915 EELEC = -2881064.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 81381.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644409.4517 EKtot = 487750.4881 EPtot = -2132159.9398 BOND = 20485.7630 ANGLE = 54521.6261 DIHED = 76060.5989 1-4 NB = 25214.0387 1-4 EEL = 341152.3055 VDWAALS = 229906.6644 EELEC = -2879500.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 81382.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644408.1290 EKtot = 488074.7491 EPtot = -2132482.8781 BOND = 20452.7181 ANGLE = 54266.0052 DIHED = 76296.1197 1-4 NB = 25174.5397 1-4 EEL = 341293.7103 VDWAALS = 230005.5917 EELEC = -2879971.5628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 81383.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644400.2266 EKtot = 487563.9085 EPtot = -2131964.1351 BOND = 20604.1591 ANGLE = 54435.2600 DIHED = 76106.9563 1-4 NB = 25177.5988 1-4 EEL = 341314.2579 VDWAALS = 230437.5280 EELEC = -2880039.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 81384.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644403.9194 EKtot = 487149.4993 EPtot = -2131553.4187 BOND = 20547.6573 ANGLE = 54298.4922 DIHED = 76295.5710 1-4 NB = 25095.4086 1-4 EEL = 341137.7862 VDWAALS = 230234.5754 EELEC = -2879162.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 81385.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644408.3777 EKtot = 489037.2975 EPtot = -2133445.6752 BOND = 20603.6015 ANGLE = 54097.2975 DIHED = 76168.9161 1-4 NB = 25252.0353 1-4 EEL = 341455.6629 VDWAALS = 231217.9206 EELEC = -2882241.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 81386.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644400.0428 EKtot = 487352.0566 EPtot = -2131752.0995 BOND = 20453.8454 ANGLE = 54359.2571 DIHED = 76103.5495 1-4 NB = 25393.4264 1-4 EEL = 341378.7444 VDWAALS = 230893.2247 EELEC = -2880334.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 81387.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644400.7687 EKtot = 487741.4737 EPtot = -2132142.2423 BOND = 20505.0000 ANGLE = 54606.7243 DIHED = 76331.9586 1-4 NB = 25149.8924 1-4 EEL = 341207.3435 VDWAALS = 230983.5649 EELEC = -2880926.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 81388.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644402.3932 EKtot = 488438.8517 EPtot = -2132841.2450 BOND = 20388.4373 ANGLE = 54299.6285 DIHED = 76275.4371 1-4 NB = 25301.8856 1-4 EEL = 340997.9735 VDWAALS = 230912.7677 EELEC = -2881017.3747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 81389.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644399.6018 EKtot = 487934.3169 EPtot = -2132333.9187 BOND = 20644.8307 ANGLE = 54121.9456 DIHED = 76227.3680 1-4 NB = 25275.8504 1-4 EEL = 341374.5834 VDWAALS = 230919.9792 EELEC = -2880898.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 81390.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644400.4988 EKtot = 487988.9337 EPtot = -2132389.4325 BOND = 20430.7980 ANGLE = 54415.0420 DIHED = 76236.0688 1-4 NB = 25234.3946 1-4 EEL = 341201.8167 VDWAALS = 229538.3080 EELEC = -2879445.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 81391.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644401.3695 EKtot = 488197.9177 EPtot = -2132599.2872 BOND = 20237.0882 ANGLE = 54312.9029 DIHED = 76198.8856 1-4 NB = 25326.7436 1-4 EEL = 341325.6044 VDWAALS = 230292.0465 EELEC = -2880292.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 81392.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644402.4410 EKtot = 487582.3196 EPtot = -2131984.7606 BOND = 20548.4673 ANGLE = 54343.4109 DIHED = 76212.0789 1-4 NB = 25261.1356 1-4 EEL = 341246.6095 VDWAALS = 230556.3584 EELEC = -2880152.8212 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) = 81393.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644408.7071 EKtot = 488081.6002 EPtot = -2132490.3073 BOND = 20416.0685 ANGLE = 54073.5981 DIHED = 76248.9906 1-4 NB = 25394.3840 1-4 EEL = 341380.8212 VDWAALS = 230693.9799 EELEC = -2880698.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 81394.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644410.9615 EKtot = 488621.5391 EPtot = -2133032.5006 BOND = 20230.9798 ANGLE = 54372.8994 DIHED = 76129.3200 1-4 NB = 25231.7149 1-4 EEL = 341318.0974 VDWAALS = 228674.4168 EELEC = -2878989.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 81395.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644400.5996 EKtot = 487332.4322 EPtot = -2131733.0318 BOND = 20638.6496 ANGLE = 54243.8309 DIHED = 76288.2973 1-4 NB = 25271.2440 1-4 EEL = 341179.7009 VDWAALS = 229743.3568 EELEC = -2879098.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 81396.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644398.2188 EKtot = 487204.0641 EPtot = -2131602.2829 BOND = 20815.6973 ANGLE = 54093.5843 DIHED = 76187.1584 1-4 NB = 25238.7580 1-4 EEL = 341064.7597 VDWAALS = 230617.3070 EELEC = -2879619.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 81397.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644398.8986 EKtot = 487575.0918 EPtot = -2131973.9904 BOND = 20545.4823 ANGLE = 54073.3930 DIHED = 76359.1746 1-4 NB = 25282.4531 1-4 EEL = 341397.2487 VDWAALS = 231022.4604 EELEC = -2880654.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 81398.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644399.0629 EKtot = 487589.7720 EPtot = -2131988.8349 BOND = 20574.6685 ANGLE = 54342.1614 DIHED = 76149.9616 1-4 NB = 25279.4174 1-4 EEL = 341324.5089 VDWAALS = 230459.8286 EELEC = -2880119.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 81399.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644404.3251 EKtot = 488002.9425 EPtot = -2132407.2676 BOND = 20527.9035 ANGLE = 54272.2899 DIHED = 76147.9516 1-4 NB = 25208.6687 1-4 EEL = 341263.6688 VDWAALS = 230358.5347 EELEC = -2880186.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 81400.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644407.8150 EKtot = 487758.5434 EPtot = -2132166.3584 BOND = 20462.2540 ANGLE = 54328.5589 DIHED = 76362.1679 1-4 NB = 25319.2167 1-4 EEL = 341483.4800 VDWAALS = 231670.9047 EELEC = -2881792.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 81400.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644406.3130 EKtot = 487832.0411 EPtot = -2132238.3542 BOND = 20473.1212 ANGLE = 54342.0243 DIHED = 76237.6553 1-4 NB = 25278.4490 1-4 EEL = 341271.4406 VDWAALS = 230676.7351 EELEC = -2880517.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 81400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.2696 EKtot = 441.9692 EPtot = 443.0619 BOND = 121.0705 ANGLE = 175.9075 DIHED = 93.7451 1-4 NB = 69.9326 1-4 EEL = 166.7702 VDWAALS = 706.3702 EELEC = 885.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.8178 Ewald error estimate: 0.1971E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10821.63 24.12 | Nonbond 31951.14 71.20 | Bond 12.02 0.03 | Angle 93.82 0.21 | Dihedral 390.38 0.87 | Shake 817.45 1.82 | RunMD 786.84 1.75 | Other 0.64 0.00 | ------------------------------ | Total 44873.93 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.51 9.26 | Build List 1411.12 3.14 | --------------------------------- | Total 5567.63 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16456.14 36.67 | Exclude Masked 473.43 1.06 | Other 1455.19 3.24 | --------------------------------- | Total 18384.76 40.97 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 502.49 1.12 | Grid Charges 546.10 1.22 | Scalar Sum 1982.19 4.42 | Gradient Sum 943.02 2.10 | FFT 3800.83 8.47 | --------------------------------- | Total 7774.63 17.33 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.46 0.46 | Image Reassign 14.70 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.74 0.50 | Master Setup CPU time: 5.85 seconds | Master NonSetup CPU time: 46910.09 seconds | Master Total CPU time: 46915.94 seconds 13.03 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47004 seconds | Master Total wall time: 47011 seconds 13.06 hours