------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/16/2008 at 10:58:32 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod62.out | INPCRD: 116_1XCK_apo_temp320_prod61.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod62.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod62.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 = 81900.000 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) = 81901.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644393.7659 EKtot = 487397.2920 EPtot = -2131791.0579 BOND = 20469.8570 ANGLE = 54173.7822 DIHED = 76300.7344 1-4 NB = 25330.1054 1-4 EEL = 341361.9823 VDWAALS = 230137.5663 EELEC = -2879565.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 81902.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644386.7705 EKtot = 487375.1503 EPtot = -2131761.9208 BOND = 20462.3039 ANGLE = 54429.1552 DIHED = 76234.7994 1-4 NB = 25279.0838 1-4 EEL = 341373.5342 VDWAALS = 230663.9173 EELEC = -2880204.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 81903.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644395.5863 EKtot = 487443.4858 EPtot = -2131839.0721 BOND = 20530.5984 ANGLE = 54187.7525 DIHED = 76318.2822 1-4 NB = 25202.8535 1-4 EEL = 341330.8822 VDWAALS = 230899.0920 EELEC = -2880308.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 81904.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644391.1875 EKtot = 487807.0327 EPtot = -2132198.2202 BOND = 20576.6812 ANGLE = 54294.6066 DIHED = 76020.3492 1-4 NB = 25135.0370 1-4 EEL = 341296.8000 VDWAALS = 229890.3541 EELEC = -2879412.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 81905.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644393.8547 EKtot = 488499.2850 EPtot = -2132893.1398 BOND = 20357.7625 ANGLE = 54319.7971 DIHED = 76316.2755 1-4 NB = 25318.7155 1-4 EEL = 341433.4767 VDWAALS = 230898.0598 EELEC = -2881537.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 81906.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644392.8189 EKtot = 488283.6951 EPtot = -2132676.5140 BOND = 20318.7913 ANGLE = 54300.5733 DIHED = 76114.4612 1-4 NB = 25197.3184 1-4 EEL = 341237.7541 VDWAALS = 230465.3672 EELEC = -2880310.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 81907.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644396.9010 EKtot = 488086.2448 EPtot = -2132483.1458 BOND = 20492.9775 ANGLE = 54024.9378 DIHED = 76165.4909 1-4 NB = 25268.8181 1-4 EEL = 341366.3114 VDWAALS = 230487.5344 EELEC = -2880289.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 81908.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644397.7063 EKtot = 488103.6916 EPtot = -2132501.3978 BOND = 20516.3215 ANGLE = 54067.8043 DIHED = 76349.4767 1-4 NB = 25331.7048 1-4 EEL = 341571.6584 VDWAALS = 230789.1046 EELEC = -2881127.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 81909.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644394.1567 EKtot = 487973.9381 EPtot = -2132368.0949 BOND = 20284.0319 ANGLE = 54445.1551 DIHED = 76315.6182 1-4 NB = 25277.3291 1-4 EEL = 341278.4335 VDWAALS = 229976.8268 EELEC = -2879945.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 81910.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644394.6085 EKtot = 487997.4442 EPtot = -2132392.0528 BOND = 20251.7084 ANGLE = 54481.2872 DIHED = 76171.6221 1-4 NB = 25170.6366 1-4 EEL = 341092.1602 VDWAALS = 230405.4869 EELEC = -2879964.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 81911.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644393.3694 EKtot = 487902.7676 EPtot = -2132296.1370 BOND = 20419.8926 ANGLE = 54235.9098 DIHED = 76238.6764 1-4 NB = 25235.6384 1-4 EEL = 341331.9413 VDWAALS = 231024.9683 EELEC = -2880783.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 81912.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644388.2987 EKtot = 487055.0770 EPtot = -2131443.3757 BOND = 20585.7981 ANGLE = 54106.8360 DIHED = 76311.8881 1-4 NB = 25250.0208 1-4 EEL = 341205.7562 VDWAALS = 230788.8253 EELEC = -2879692.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 81913.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644394.3695 EKtot = 488601.7687 EPtot = -2132996.1382 BOND = 20500.6275 ANGLE = 53979.6915 DIHED = 76342.4913 1-4 NB = 25242.6320 1-4 EEL = 341459.8948 VDWAALS = 230084.2732 EELEC = -2880605.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 81914.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644385.8637 EKtot = 487412.4077 EPtot = -2131798.2714 BOND = 20419.3034 ANGLE = 54565.5344 DIHED = 76390.1321 1-4 NB = 25297.5835 1-4 EEL = 341346.0208 VDWAALS = 231389.1548 EELEC = -2881206.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 81915.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644391.1168 EKtot = 487611.3599 EPtot = -2132002.4767 BOND = 20380.6448 ANGLE = 54452.3321 DIHED = 76326.0866 1-4 NB = 25286.2260 1-4 EEL = 341481.3622 VDWAALS = 230272.1046 EELEC = -2880201.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 81916.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644390.3390 EKtot = 487736.0129 EPtot = -2132126.3518 BOND = 20516.5234 ANGLE = 54418.6278 DIHED = 76233.9015 1-4 NB = 25365.2722 1-4 EEL = 341598.5397 VDWAALS = 230710.3040 EELEC = -2880969.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 81917.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644398.1261 EKtot = 488502.9378 EPtot = -2132901.0639 BOND = 20349.9147 ANGLE = 54263.9342 DIHED = 76178.4381 1-4 NB = 25259.5800 1-4 EEL = 341216.1293 VDWAALS = 231246.4141 EELEC = -2881415.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 81918.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644395.6883 EKtot = 487003.1652 EPtot = -2131398.8535 BOND = 20426.0460 ANGLE = 54378.5151 DIHED = 76072.6702 1-4 NB = 25378.3108 1-4 EEL = 341610.4168 VDWAALS = 230180.1884 EELEC = -2879445.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 81919.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644394.4971 EKtot = 487102.2447 EPtot = -2131496.7417 BOND = 20698.9726 ANGLE = 54382.3489 DIHED = 76208.5357 1-4 NB = 25343.8013 1-4 EEL = 341210.8729 VDWAALS = 230516.6933 EELEC = -2879857.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 81920.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644394.9763 EKtot = 487571.2933 EPtot = -2131966.2697 BOND = 20272.1736 ANGLE = 54451.3696 DIHED = 76246.8032 1-4 NB = 25232.2992 1-4 EEL = 341325.7727 VDWAALS = 232100.4349 EELEC = -2881595.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 81921.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644393.9043 EKtot = 487423.7006 EPtot = -2131817.6049 BOND = 20411.6352 ANGLE = 54293.9011 DIHED = 76184.2088 1-4 NB = 25258.9339 1-4 EEL = 341240.2817 VDWAALS = 230693.7666 EELEC = -2879900.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 81922.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644395.2687 EKtot = 487205.0629 EPtot = -2131600.3316 BOND = 20478.9357 ANGLE = 54175.0292 DIHED = 76277.0884 1-4 NB = 25307.6787 1-4 EEL = 341135.6572 VDWAALS = 230054.4630 EELEC = -2879029.1839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 81923.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644385.4498 EKtot = 487576.1860 EPtot = -2131961.6358 BOND = 20595.5116 ANGLE = 54272.8493 DIHED = 76402.3150 1-4 NB = 25323.1805 1-4 EEL = 341379.0610 VDWAALS = 229875.7034 EELEC = -2879810.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 81924.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644394.0599 EKtot = 488492.9173 EPtot = -2132886.9771 BOND = 20560.9733 ANGLE = 54102.3368 DIHED = 76254.0966 1-4 NB = 25329.9558 1-4 EEL = 341401.4080 VDWAALS = 230409.9388 EELEC = -2880945.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 81925.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644398.6838 EKtot = 488388.5404 EPtot = -2132787.2243 BOND = 20415.2376 ANGLE = 54036.2258 DIHED = 76366.2056 1-4 NB = 25317.7944 1-4 EEL = 341399.3425 VDWAALS = 228671.1006 EELEC = -2878993.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 81926.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644398.3925 EKtot = 488177.5491 EPtot = -2132575.9417 BOND = 20377.6522 ANGLE = 54333.4083 DIHED = 76233.6791 1-4 NB = 25189.1792 1-4 EEL = 341393.3131 VDWAALS = 229248.0470 EELEC = -2879351.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 81927.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644393.2495 EKtot = 487877.0963 EPtot = -2132270.3458 BOND = 20625.2496 ANGLE = 54481.4831 DIHED = 76126.8470 1-4 NB = 25252.7235 1-4 EEL = 341017.5357 VDWAALS = 230451.8416 EELEC = -2880226.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 81928.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644394.5988 EKtot = 487153.1437 EPtot = -2131547.7425 BOND = 20567.3130 ANGLE = 54597.6835 DIHED = 76436.8466 1-4 NB = 25274.6767 1-4 EEL = 341433.0918 VDWAALS = 231179.1630 EELEC = -2881036.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 81929.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644398.1379 EKtot = 487774.4358 EPtot = -2132172.5738 BOND = 20326.5241 ANGLE = 54377.4279 DIHED = 76336.0322 1-4 NB = 25268.1300 1-4 EEL = 341316.0051 VDWAALS = 229473.4823 EELEC = -2879270.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 81930.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644395.5190 EKtot = 487772.0345 EPtot = -2132167.5536 BOND = 20460.2465 ANGLE = 54489.2922 DIHED = 76420.2825 1-4 NB = 25254.8481 1-4 EEL = 341407.4974 VDWAALS = 232472.5906 EELEC = -2882672.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 81931.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644400.0596 EKtot = 488117.2751 EPtot = -2132517.3347 BOND = 20318.3588 ANGLE = 54198.3415 DIHED = 76435.2604 1-4 NB = 25127.7483 1-4 EEL = 341160.2486 VDWAALS = 231788.6848 EELEC = -2881545.9771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 81932.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644391.0179 EKtot = 487475.7825 EPtot = -2131866.8004 BOND = 20401.2589 ANGLE = 54332.2848 DIHED = 76170.7537 1-4 NB = 25376.2319 1-4 EEL = 341399.9005 VDWAALS = 231411.1874 EELEC = -2880958.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 81933.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644395.9988 EKtot = 488597.5182 EPtot = -2132993.5169 BOND = 20438.1160 ANGLE = 54220.3108 DIHED = 76112.1610 1-4 NB = 25329.0773 1-4 EEL = 341103.4663 VDWAALS = 230262.0156 EELEC = -2880458.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 81934.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644394.2315 EKtot = 488371.6035 EPtot = -2132765.8350 BOND = 20487.6956 ANGLE = 54303.2446 DIHED = 76344.8217 1-4 NB = 25232.2563 1-4 EEL = 341210.6196 VDWAALS = 230595.1898 EELEC = -2880939.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 81935.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644394.0986 EKtot = 487232.0801 EPtot = -2131626.1787 BOND = 20444.7377 ANGLE = 54079.8119 DIHED = 76290.9698 1-4 NB = 25345.5040 1-4 EEL = 341339.0072 VDWAALS = 231333.5189 EELEC = -2880459.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 81936.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644401.1961 EKtot = 487253.8657 EPtot = -2131655.0618 BOND = 20379.1999 ANGLE = 54214.4107 DIHED = 76407.1731 1-4 NB = 25324.5615 1-4 EEL = 341320.4123 VDWAALS = 229838.3323 EELEC = -2879139.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 81937.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644391.1968 EKtot = 486977.9932 EPtot = -2131369.1899 BOND = 20390.4689 ANGLE = 54522.8294 DIHED = 76313.2724 1-4 NB = 25408.7139 1-4 EEL = 341472.7158 VDWAALS = 229493.2687 EELEC = -2878970.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 81938.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644399.2436 EKtot = 487811.1036 EPtot = -2132210.3471 BOND = 20607.1719 ANGLE = 53938.3350 DIHED = 76188.8062 1-4 NB = 25258.2100 1-4 EEL = 341286.8461 VDWAALS = 230163.5517 EELEC = -2879653.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 81939.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644397.4031 EKtot = 487444.7178 EPtot = -2131842.1209 BOND = 20416.7009 ANGLE = 54489.6785 DIHED = 76409.1812 1-4 NB = 25230.9858 1-4 EEL = 341127.1316 VDWAALS = 230508.1597 EELEC = -2880023.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 81940.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644396.4027 EKtot = 488548.6501 EPtot = -2132945.0528 BOND = 20494.2016 ANGLE = 54341.6348 DIHED = 76298.1673 1-4 NB = 25233.7390 1-4 EEL = 341247.5569 VDWAALS = 231427.1122 EELEC = -2881987.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 81941.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644398.6764 EKtot = 488019.3839 EPtot = -2132418.0602 BOND = 20387.4480 ANGLE = 54184.4013 DIHED = 76299.5292 1-4 NB = 25298.3818 1-4 EEL = 341477.5465 VDWAALS = 230299.4320 EELEC = -2880364.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 81942.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644404.8767 EKtot = 487688.6381 EPtot = -2132093.5148 BOND = 20501.6579 ANGLE = 53883.1921 DIHED = 76254.2931 1-4 NB = 25297.3363 1-4 EEL = 341328.8488 VDWAALS = 231101.6445 EELEC = -2880460.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 81943.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644396.0850 EKtot = 488579.8575 EPtot = -2132975.9426 BOND = 20563.9628 ANGLE = 53970.3584 DIHED = 76285.2113 1-4 NB = 25130.3320 1-4 EEL = 341152.2297 VDWAALS = 229990.8183 EELEC = -2880068.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 81944.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644391.1490 EKtot = 488735.8251 EPtot = -2133126.9741 BOND = 20457.2763 ANGLE = 53951.2015 DIHED = 76319.3986 1-4 NB = 25287.2629 1-4 EEL = 341485.5228 VDWAALS = 230323.5997 EELEC = -2880951.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 81945.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644394.3325 EKtot = 487385.1081 EPtot = -2131779.4406 BOND = 20416.2530 ANGLE = 54159.5325 DIHED = 76349.7646 1-4 NB = 25213.0991 1-4 EEL = 340880.4767 VDWAALS = 230002.2000 EELEC = -2878800.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 81946.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644398.1079 EKtot = 487540.8427 EPtot = -2131938.9506 BOND = 20223.3026 ANGLE = 54246.8355 DIHED = 76430.3394 1-4 NB = 25204.4186 1-4 EEL = 341377.1984 VDWAALS = 230092.5330 EELEC = -2879513.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 81947.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644390.1655 EKtot = 487060.4507 EPtot = -2131450.6162 BOND = 20510.8412 ANGLE = 54521.7091 DIHED = 76191.1684 1-4 NB = 25210.3281 1-4 EEL = 341295.7733 VDWAALS = 230281.6901 EELEC = -2879462.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 81948.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644400.6184 EKtot = 488137.2790 EPtot = -2132537.8974 BOND = 20127.1127 ANGLE = 54211.1593 DIHED = 76330.3526 1-4 NB = 25259.5663 1-4 EEL = 341177.7253 VDWAALS = 228966.2003 EELEC = -2878610.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 81949.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644397.3463 EKtot = 488235.1868 EPtot = -2132632.5331 BOND = 20474.8019 ANGLE = 54159.4212 DIHED = 76224.0992 1-4 NB = 25318.9905 1-4 EEL = 341481.0497 VDWAALS = 230092.1320 EELEC = -2880383.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 81950.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644388.9689 EKtot = 487575.9545 EPtot = -2131964.9234 BOND = 20578.5936 ANGLE = 54400.0580 DIHED = 76359.5829 1-4 NB = 25200.2931 1-4 EEL = 341232.3958 VDWAALS = 231163.3265 EELEC = -2880899.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 81951.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644394.4572 EKtot = 487915.9884 EPtot = -2132310.4456 BOND = 20494.9941 ANGLE = 54234.7438 DIHED = 76324.2067 1-4 NB = 25240.1998 1-4 EEL = 341317.1837 VDWAALS = 231708.3179 EELEC = -2881630.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 81952.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644396.7362 EKtot = 487939.2736 EPtot = -2132336.0097 BOND = 20513.4198 ANGLE = 54154.5741 DIHED = 76279.9471 1-4 NB = 25356.4250 1-4 EEL = 341379.1946 VDWAALS = 230500.0061 EELEC = -2880519.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 81953.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644399.3013 EKtot = 488416.1096 EPtot = -2132815.4110 BOND = 20449.2259 ANGLE = 54529.4270 DIHED = 76399.8858 1-4 NB = 25245.3710 1-4 EEL = 341296.1552 VDWAALS = 229286.2736 EELEC = -2880021.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 81954.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644393.2829 EKtot = 488425.8179 EPtot = -2132819.1009 BOND = 20629.6130 ANGLE = 54538.1593 DIHED = 76339.5521 1-4 NB = 25341.4702 1-4 EEL = 341130.0360 VDWAALS = 230189.6656 EELEC = -2880987.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 81955.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644393.6265 EKtot = 487451.9326 EPtot = -2131845.5591 BOND = 20465.8207 ANGLE = 54333.4675 DIHED = 76355.0830 1-4 NB = 25277.6739 1-4 EEL = 341552.9978 VDWAALS = 229938.3016 EELEC = -2879768.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 81956.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644397.7964 EKtot = 488797.7960 EPtot = -2133195.5924 BOND = 20308.8673 ANGLE = 54178.7360 DIHED = 76247.7404 1-4 NB = 25346.1428 1-4 EEL = 341455.5686 VDWAALS = 231650.9516 EELEC = -2882383.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 81957.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644391.9270 EKtot = 487788.7000 EPtot = -2132180.6270 BOND = 20584.2475 ANGLE = 54492.8784 DIHED = 76255.6598 1-4 NB = 25214.1143 1-4 EEL = 341450.6840 VDWAALS = 229876.9555 EELEC = -2880055.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 81958.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644400.5423 EKtot = 487846.3259 EPtot = -2132246.8682 BOND = 20456.4831 ANGLE = 54115.2727 DIHED = 76231.1264 1-4 NB = 25262.8043 1-4 EEL = 341345.8468 VDWAALS = 230839.2250 EELEC = -2880497.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 81959.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644400.2568 EKtot = 488324.9968 EPtot = -2132725.2536 BOND = 20280.6133 ANGLE = 54348.7349 DIHED = 76254.5373 1-4 NB = 25325.0014 1-4 EEL = 341175.3174 VDWAALS = 230657.9102 EELEC = -2880767.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 81960.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644398.2165 EKtot = 488470.7592 EPtot = -2132868.9758 BOND = 20491.8054 ANGLE = 54037.0099 DIHED = 76339.9071 1-4 NB = 25288.9038 1-4 EEL = 341210.1566 VDWAALS = 231162.7342 EELEC = -2881399.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 81961.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644398.2539 EKtot = 487699.4078 EPtot = -2132097.6617 BOND = 20470.5411 ANGLE = 54022.4655 DIHED = 76345.9103 1-4 NB = 25274.4099 1-4 EEL = 341186.5190 VDWAALS = 230333.0431 EELEC = -2879730.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 81962.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644400.6620 EKtot = 487224.5395 EPtot = -2131625.2015 BOND = 20374.1759 ANGLE = 54135.1598 DIHED = 76225.4377 1-4 NB = 25308.4029 1-4 EEL = 341202.7666 VDWAALS = 230223.0946 EELEC = -2879094.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 81963.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644397.6046 EKtot = 487875.9980 EPtot = -2132273.6026 BOND = 20447.2266 ANGLE = 53946.1069 DIHED = 76377.3090 1-4 NB = 25325.3637 1-4 EEL = 341440.4217 VDWAALS = 231443.1932 EELEC = -2881253.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 81964.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644398.3885 EKtot = 488214.2659 EPtot = -2132612.6545 BOND = 20257.9647 ANGLE = 54248.3635 DIHED = 76332.5480 1-4 NB = 25314.9678 1-4 EEL = 341249.1527 VDWAALS = 230356.0746 EELEC = -2880371.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 81965.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644400.2046 EKtot = 488156.6384 EPtot = -2132556.8430 BOND = 20288.9205 ANGLE = 54492.7485 DIHED = 76126.5858 1-4 NB = 25295.9002 1-4 EEL = 341338.7053 VDWAALS = 231398.9703 EELEC = -2881498.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 81966.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644390.8131 EKtot = 487989.3017 EPtot = -2132380.1148 BOND = 20481.3518 ANGLE = 54198.4580 DIHED = 76192.3543 1-4 NB = 25298.8174 1-4 EEL = 341416.8769 VDWAALS = 230447.4553 EELEC = -2880415.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 81967.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644390.5761 EKtot = 488350.2711 EPtot = -2132740.8472 BOND = 20435.4968 ANGLE = 54169.3741 DIHED = 76392.1847 1-4 NB = 25289.6658 1-4 EEL = 341347.8308 VDWAALS = 231123.1162 EELEC = -2881498.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 81968.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644394.1459 EKtot = 487745.2210 EPtot = -2132139.3669 BOND = 20579.7126 ANGLE = 54121.0350 DIHED = 76304.8853 1-4 NB = 25274.7210 1-4 EEL = 341308.5256 VDWAALS = 230912.0415 EELEC = -2880640.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 81969.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644395.1504 EKtot = 487697.2039 EPtot = -2132092.3544 BOND = 20472.5280 ANGLE = 54313.2132 DIHED = 76323.0634 1-4 NB = 25226.8581 1-4 EEL = 341499.8935 VDWAALS = 231538.1967 EELEC = -2881466.1073 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) = 81970.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644395.9021 EKtot = 488052.8012 EPtot = -2132448.7033 BOND = 20456.8269 ANGLE = 54263.4524 DIHED = 76202.1350 1-4 NB = 25194.9625 1-4 EEL = 341452.5726 VDWAALS = 230261.9365 EELEC = -2880280.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 81971.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644398.0420 EKtot = 488229.0548 EPtot = -2132627.0968 BOND = 20466.1386 ANGLE = 54191.2912 DIHED = 76194.2786 1-4 NB = 25325.4398 1-4 EEL = 341509.2092 VDWAALS = 230909.3530 EELEC = -2881222.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 81972.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644397.6591 EKtot = 487568.8503 EPtot = -2131966.5094 BOND = 20427.5674 ANGLE = 54381.1043 DIHED = 76292.2683 1-4 NB = 25213.4613 1-4 EEL = 341221.9570 VDWAALS = 230041.1320 EELEC = -2879543.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 81973.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644394.6362 EKtot = 488062.1625 EPtot = -2132456.7988 BOND = 20381.3854 ANGLE = 54492.3796 DIHED = 76166.8007 1-4 NB = 25124.8796 1-4 EEL = 341314.1207 VDWAALS = 230673.9388 EELEC = -2880610.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 81974.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644395.3280 EKtot = 488099.1357 EPtot = -2132494.4637 BOND = 20314.5026 ANGLE = 54453.8335 DIHED = 76327.7222 1-4 NB = 25259.2903 1-4 EEL = 341329.2626 VDWAALS = 231069.0658 EELEC = -2881248.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 81975.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644394.5068 EKtot = 487522.6228 EPtot = -2131917.1296 BOND = 20271.2989 ANGLE = 54255.4031 DIHED = 76323.5726 1-4 NB = 25395.8818 1-4 EEL = 341301.0426 VDWAALS = 230580.5790 EELEC = -2880044.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 81976.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644389.4638 EKtot = 487028.9696 EPtot = -2131418.4334 BOND = 20552.0332 ANGLE = 54035.1179 DIHED = 76388.2942 1-4 NB = 25378.4434 1-4 EEL = 341143.6086 VDWAALS = 230157.9465 EELEC = -2879073.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 81977.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644397.9938 EKtot = 487505.2089 EPtot = -2131903.2028 BOND = 20417.8724 ANGLE = 53967.2357 DIHED = 76349.8977 1-4 NB = 25365.6097 1-4 EEL = 341427.8265 VDWAALS = 229461.1685 EELEC = -2878892.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 81978.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644392.3923 EKtot = 487376.8516 EPtot = -2131769.2439 BOND = 20365.4450 ANGLE = 54361.0739 DIHED = 76363.1463 1-4 NB = 25255.3893 1-4 EEL = 341411.1116 VDWAALS = 230843.1869 EELEC = -2880368.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 81979.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644392.6863 EKtot = 487877.9529 EPtot = -2132270.6392 BOND = 20666.5969 ANGLE = 54055.3083 DIHED = 76434.3573 1-4 NB = 25215.5231 1-4 EEL = 341160.8801 VDWAALS = 230185.3052 EELEC = -2879988.6101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 81980.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644393.2178 EKtot = 487378.2953 EPtot = -2131771.5131 BOND = 20462.8298 ANGLE = 54297.1879 DIHED = 76190.6545 1-4 NB = 25345.5975 1-4 EEL = 341413.1438 VDWAALS = 229677.5307 EELEC = -2879158.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 81981.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644391.0377 EKtot = 487631.3702 EPtot = -2132022.4079 BOND = 20685.6886 ANGLE = 53991.1591 DIHED = 76341.2003 1-4 NB = 25249.0928 1-4 EEL = 341103.1778 VDWAALS = 231334.2785 EELEC = -2880727.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 81982.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644395.9650 EKtot = 487189.3103 EPtot = -2131585.2754 BOND = 20634.2621 ANGLE = 54360.9538 DIHED = 76350.3441 1-4 NB = 25254.0803 1-4 EEL = 341539.9570 VDWAALS = 230375.6514 EELEC = -2880100.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 81983.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644400.5066 EKtot = 487265.9494 EPtot = -2131666.4560 BOND = 20502.8892 ANGLE = 54399.1696 DIHED = 76070.6414 1-4 NB = 25289.1271 1-4 EEL = 341302.3638 VDWAALS = 231134.1464 EELEC = -2880364.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 81984.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644389.5236 EKtot = 487201.2191 EPtot = -2131590.7427 BOND = 20509.8639 ANGLE = 54605.8839 DIHED = 76365.7941 1-4 NB = 25287.6729 1-4 EEL = 341074.4575 VDWAALS = 231749.2069 EELEC = -2881183.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 81985.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644394.4011 EKtot = 488315.1310 EPtot = -2132709.5321 BOND = 20527.1061 ANGLE = 54367.2423 DIHED = 76292.3104 1-4 NB = 25223.3422 1-4 EEL = 341173.0678 VDWAALS = 231001.0419 EELEC = -2881293.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 81986.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644395.7201 EKtot = 487978.8424 EPtot = -2132374.5624 BOND = 20295.2262 ANGLE = 54397.3055 DIHED = 76321.1591 1-4 NB = 25221.9227 1-4 EEL = 341216.0726 VDWAALS = 230566.0349 EELEC = -2880392.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 81987.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644400.6809 EKtot = 487985.9155 EPtot = -2132386.5964 BOND = 20466.0714 ANGLE = 54125.0607 DIHED = 76104.7504 1-4 NB = 25347.9307 1-4 EEL = 341418.1559 VDWAALS = 229401.1688 EELEC = -2879249.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 81988.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644393.5520 EKtot = 487056.4956 EPtot = -2131450.0475 BOND = 20641.6424 ANGLE = 54303.4545 DIHED = 76185.7907 1-4 NB = 25282.0814 1-4 EEL = 341117.7701 VDWAALS = 230244.1766 EELEC = -2879224.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 81989.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644391.5654 EKtot = 487739.4274 EPtot = -2132130.9927 BOND = 20412.6454 ANGLE = 54201.6016 DIHED = 76304.2199 1-4 NB = 25421.8495 1-4 EEL = 341168.8245 VDWAALS = 230728.0304 EELEC = -2880368.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 81990.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644393.4257 EKtot = 488731.5472 EPtot = -2133124.9729 BOND = 20585.4301 ANGLE = 53926.3286 DIHED = 76301.4338 1-4 NB = 25214.5898 1-4 EEL = 341250.3348 VDWAALS = 230112.0478 EELEC = -2880515.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 81991.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644395.5689 EKtot = 487604.6591 EPtot = -2132000.2280 BOND = 20265.3604 ANGLE = 54447.7092 DIHED = 76311.8274 1-4 NB = 25311.8298 1-4 EEL = 341294.1179 VDWAALS = 230114.1572 EELEC = -2879745.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 81992.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644399.5645 EKtot = 488212.9687 EPtot = -2132612.5332 BOND = 20527.1758 ANGLE = 54260.9106 DIHED = 76219.5726 1-4 NB = 25276.1574 1-4 EEL = 341182.7469 VDWAALS = 230142.9578 EELEC = -2880222.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 81993.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644397.7204 EKtot = 488045.5076 EPtot = -2132443.2280 BOND = 20608.1505 ANGLE = 54325.4329 DIHED = 76189.9636 1-4 NB = 25278.3699 1-4 EEL = 341156.0149 VDWAALS = 230578.0812 EELEC = -2880579.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 81994.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644393.0829 EKtot = 488004.4788 EPtot = -2132397.5616 BOND = 20625.7089 ANGLE = 54145.4635 DIHED = 76188.1509 1-4 NB = 25260.2329 1-4 EEL = 341257.4718 VDWAALS = 231756.3617 EELEC = -2881630.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 81995.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644402.8291 EKtot = 487424.3800 EPtot = -2131827.2090 BOND = 20456.5805 ANGLE = 54284.9128 DIHED = 76309.6131 1-4 NB = 25278.3558 1-4 EEL = 341454.4141 VDWAALS = 230128.8175 EELEC = -2879739.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 81996.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644389.4357 EKtot = 487899.5205 EPtot = -2132288.9563 BOND = 20539.3435 ANGLE = 54337.7389 DIHED = 76283.0672 1-4 NB = 25339.8497 1-4 EEL = 341387.4710 VDWAALS = 230461.1863 EELEC = -2880637.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 81997.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644391.8200 EKtot = 487991.2378 EPtot = -2132383.0578 BOND = 20444.9317 ANGLE = 54333.3287 DIHED = 76364.9930 1-4 NB = 25265.9817 1-4 EEL = 341276.2410 VDWAALS = 230245.1646 EELEC = -2880313.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 81998.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644388.1339 EKtot = 487539.8804 EPtot = -2131928.0143 BOND = 20401.0852 ANGLE = 54158.1373 DIHED = 76360.4802 1-4 NB = 25349.6570 1-4 EEL = 341486.4870 VDWAALS = 230218.1610 EELEC = -2879902.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 81999.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644389.7713 EKtot = 487215.9171 EPtot = -2131605.6885 BOND = 20520.0328 ANGLE = 54174.2437 DIHED = 76256.2735 1-4 NB = 25229.3846 1-4 EEL = 341357.8602 VDWAALS = 232055.4334 EELEC = -2881198.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 82000.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644394.2377 EKtot = 487920.9524 EPtot = -2132315.1900 BOND = 20307.1657 ANGLE = 54415.1763 DIHED = 76439.4352 1-4 NB = 25284.1756 1-4 EEL = 341318.6653 VDWAALS = 232306.4687 EELEC = -2882386.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 82001.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644392.6532 EKtot = 488089.7580 EPtot = -2132482.4112 BOND = 20573.5009 ANGLE = 54323.6158 DIHED = 76380.1112 1-4 NB = 25199.3114 1-4 EEL = 341087.2116 VDWAALS = 230263.5698 EELEC = -2880309.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 82002.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644398.5307 EKtot = 487824.3382 EPtot = -2132222.8689 BOND = 20403.3973 ANGLE = 54293.0681 DIHED = 76421.2306 1-4 NB = 25379.6695 1-4 EEL = 341461.2636 VDWAALS = 229627.3489 EELEC = -2879808.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 82003.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644399.3337 EKtot = 487479.9448 EPtot = -2131879.2785 BOND = 20433.0024 ANGLE = 54494.1559 DIHED = 76509.7830 1-4 NB = 25293.3420 1-4 EEL = 341197.9896 VDWAALS = 230251.9625 EELEC = -2880059.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 82004.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644393.9674 EKtot = 487476.5153 EPtot = -2131870.4827 BOND = 20736.3212 ANGLE = 54468.6112 DIHED = 76133.6545 1-4 NB = 25168.2509 1-4 EEL = 341325.1945 VDWAALS = 229951.4635 EELEC = -2879653.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 82005.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644387.4350 EKtot = 487406.2761 EPtot = -2131793.7111 BOND = 20610.4798 ANGLE = 54389.5113 DIHED = 76196.9523 1-4 NB = 25274.9175 1-4 EEL = 340923.6913 VDWAALS = 229950.8591 EELEC = -2879140.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 82006.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644390.0502 EKtot = 487588.1127 EPtot = -2131978.1629 BOND = 20477.3426 ANGLE = 54501.0959 DIHED = 76382.0878 1-4 NB = 25291.4534 1-4 EEL = 341263.9199 VDWAALS = 230872.8785 EELEC = -2880766.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 82007.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644395.9504 EKtot = 488366.2040 EPtot = -2132762.1544 BOND = 20606.9875 ANGLE = 53945.2666 DIHED = 76199.8047 1-4 NB = 25262.1504 1-4 EEL = 341077.9557 VDWAALS = 230962.9243 EELEC = -2880817.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 82008.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644400.6341 EKtot = 487911.3691 EPtot = -2132312.0032 BOND = 20545.6241 ANGLE = 54077.0751 DIHED = 76444.1238 1-4 NB = 25268.2283 1-4 EEL = 341027.2031 VDWAALS = 230918.6463 EELEC = -2880592.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 82009.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644394.3945 EKtot = 486786.8987 EPtot = -2131181.2932 BOND = 20450.9329 ANGLE = 54427.8061 DIHED = 76257.8028 1-4 NB = 25395.1271 1-4 EEL = 341209.0558 VDWAALS = 230041.2894 EELEC = -2878963.3073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 82010.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644391.7429 EKtot = 487953.4889 EPtot = -2132345.2318 BOND = 20452.7116 ANGLE = 54468.2002 DIHED = 76219.0690 1-4 NB = 25216.9774 1-4 EEL = 341092.2208 VDWAALS = 229958.0669 EELEC = -2879752.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 82011.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644399.0585 EKtot = 488366.4898 EPtot = -2132765.5483 BOND = 20540.9057 ANGLE = 54186.1700 DIHED = 76143.2727 1-4 NB = 25228.7598 1-4 EEL = 341067.4199 VDWAALS = 230412.4151 EELEC = -2880344.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 82012.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644397.5199 EKtot = 488500.9582 EPtot = -2132898.4781 BOND = 20592.0805 ANGLE = 53964.6005 DIHED = 76343.5295 1-4 NB = 25137.9855 1-4 EEL = 341268.2358 VDWAALS = 229739.2005 EELEC = -2879944.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 82013.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644394.8746 EKtot = 487747.5689 EPtot = -2132142.4435 BOND = 20439.6095 ANGLE = 54633.1430 DIHED = 76150.6066 1-4 NB = 25215.6884 1-4 EEL = 340902.1894 VDWAALS = 229879.7183 EELEC = -2879363.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 82014.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644397.2041 EKtot = 487890.4869 EPtot = -2132287.6910 BOND = 20167.0601 ANGLE = 54243.3690 DIHED = 76255.8458 1-4 NB = 25315.3903 1-4 EEL = 341327.2021 VDWAALS = 229585.7783 EELEC = -2879182.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 82015.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644392.6398 EKtot = 487630.5578 EPtot = -2132023.1976 BOND = 20421.5591 ANGLE = 54293.5270 DIHED = 76265.9016 1-4 NB = 25201.2057 1-4 EEL = 341295.9112 VDWAALS = 230079.7112 EELEC = -2879581.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 82016.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644391.1020 EKtot = 487975.8167 EPtot = -2132366.9187 BOND = 20573.4057 ANGLE = 54157.6863 DIHED = 76028.4480 1-4 NB = 25158.8166 1-4 EEL = 341394.8982 VDWAALS = 231173.7957 EELEC = -2880853.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 82017.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644391.5272 EKtot = 487567.9550 EPtot = -2131959.4822 BOND = 20587.9005 ANGLE = 54133.7752 DIHED = 76356.4704 1-4 NB = 25197.7477 1-4 EEL = 340987.9347 VDWAALS = 231472.4794 EELEC = -2880695.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 82018.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644391.9970 EKtot = 488229.2543 EPtot = -2132621.2513 BOND = 20505.4353 ANGLE = 53706.3223 DIHED = 76110.5453 1-4 NB = 25358.8908 1-4 EEL = 341409.2385 VDWAALS = 231757.1799 EELEC = -2881468.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 82019.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644395.5581 EKtot = 487820.6824 EPtot = -2132216.2405 BOND = 20374.5544 ANGLE = 54211.6637 DIHED = 76201.2233 1-4 NB = 25381.4646 1-4 EEL = 341423.8368 VDWAALS = 229415.0991 EELEC = -2879224.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 82020.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644393.6663 EKtot = 487975.0253 EPtot = -2132368.6916 BOND = 20427.1923 ANGLE = 53973.4938 DIHED = 76191.1779 1-4 NB = 25377.9682 1-4 EEL = 341601.0481 VDWAALS = 231444.2981 EELEC = -2881383.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 82021.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644390.5957 EKtot = 488106.3747 EPtot = -2132496.9703 BOND = 20456.1453 ANGLE = 54302.6065 DIHED = 76021.2248 1-4 NB = 25297.3669 1-4 EEL = 341300.3732 VDWAALS = 231169.2486 EELEC = -2881043.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 82022.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644392.9169 EKtot = 488044.3554 EPtot = -2132437.2723 BOND = 20391.7763 ANGLE = 54526.1867 DIHED = 76245.4427 1-4 NB = 25128.9875 1-4 EEL = 341068.6614 VDWAALS = 230624.4099 EELEC = -2880422.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 82023.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644390.5495 EKtot = 487313.1880 EPtot = -2131703.7376 BOND = 20228.7230 ANGLE = 54396.9601 DIHED = 76274.2664 1-4 NB = 25390.4080 1-4 EEL = 341400.2463 VDWAALS = 230699.8015 EELEC = -2880094.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 82024.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644390.6496 EKtot = 487325.8426 EPtot = -2131716.4922 BOND = 20494.2229 ANGLE = 54487.5089 DIHED = 76243.8070 1-4 NB = 25304.6602 1-4 EEL = 341264.7080 VDWAALS = 229346.2084 EELEC = -2878857.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 82025.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644393.9670 EKtot = 486764.0493 EPtot = -2131158.0163 BOND = 20425.9186 ANGLE = 54286.6489 DIHED = 76327.4497 1-4 NB = 25290.9437 1-4 EEL = 341317.8057 VDWAALS = 230355.4212 EELEC = -2879162.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 82026.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644393.2568 EKtot = 488434.2658 EPtot = -2132827.5226 BOND = 20472.0103 ANGLE = 54164.9157 DIHED = 76451.1992 1-4 NB = 25230.2554 1-4 EEL = 341171.6732 VDWAALS = 231253.5232 EELEC = -2881571.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 82027.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644396.4569 EKtot = 488165.6551 EPtot = -2132562.1120 BOND = 20598.0568 ANGLE = 53948.4710 DIHED = 76295.6187 1-4 NB = 25300.7769 1-4 EEL = 341454.8690 VDWAALS = 229619.8951 EELEC = -2879779.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 82028.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644395.9437 EKtot = 487894.3807 EPtot = -2132290.3243 BOND = 20426.4201 ANGLE = 54276.3631 DIHED = 76513.4487 1-4 NB = 25213.0437 1-4 EEL = 341262.3342 VDWAALS = 230471.5100 EELEC = -2880453.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 82029.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644399.8661 EKtot = 488477.2200 EPtot = -2132877.0861 BOND = 20357.7089 ANGLE = 54476.3095 DIHED = 76314.0318 1-4 NB = 25166.7751 1-4 EEL = 341096.8759 VDWAALS = 230828.6385 EELEC = -2881117.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 82030.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644390.2112 EKtot = 487744.0191 EPtot = -2132134.2303 BOND = 20448.3071 ANGLE = 54175.2731 DIHED = 76267.1043 1-4 NB = 25254.9761 1-4 EEL = 341218.0126 VDWAALS = 231353.0951 EELEC = -2880850.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 82031.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644388.7498 EKtot = 487671.0666 EPtot = -2132059.8164 BOND = 20442.8792 ANGLE = 54471.8831 DIHED = 76357.6998 1-4 NB = 25265.0474 1-4 EEL = 341104.6423 VDWAALS = 230682.3743 EELEC = -2880384.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 82032.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644394.0679 EKtot = 487926.8638 EPtot = -2132320.9317 BOND = 20472.1560 ANGLE = 54305.3434 DIHED = 76218.0725 1-4 NB = 25271.5230 1-4 EEL = 341142.5799 VDWAALS = 230563.5037 EELEC = -2880294.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 82033.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644388.8324 EKtot = 488423.9295 EPtot = -2132812.7619 BOND = 20416.1791 ANGLE = 54322.9178 DIHED = 76220.3314 1-4 NB = 25243.0285 1-4 EEL = 341234.1875 VDWAALS = 229756.7415 EELEC = -2880006.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 82034.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644390.6904 EKtot = 487419.0138 EPtot = -2131809.7042 BOND = 20485.3470 ANGLE = 54248.2266 DIHED = 76176.8601 1-4 NB = 25263.3707 1-4 EEL = 341307.4110 VDWAALS = 231284.7213 EELEC = -2880575.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 82035.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644393.2578 EKtot = 487661.4869 EPtot = -2132054.7446 BOND = 20545.8657 ANGLE = 54407.4481 DIHED = 76323.3245 1-4 NB = 25210.5783 1-4 EEL = 341014.2478 VDWAALS = 230368.1867 EELEC = -2879924.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 82036.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644396.7702 EKtot = 487602.6672 EPtot = -2131999.4374 BOND = 20534.8740 ANGLE = 54523.3275 DIHED = 76200.2396 1-4 NB = 25173.5446 1-4 EEL = 341166.2575 VDWAALS = 229384.2312 EELEC = -2878981.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 82037.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644397.6695 EKtot = 487635.8182 EPtot = -2132033.4877 BOND = 20556.8308 ANGLE = 54095.9321 DIHED = 76144.5208 1-4 NB = 25174.2270 1-4 EEL = 341227.2064 VDWAALS = 230627.5565 EELEC = -2879859.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 82038.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644395.7375 EKtot = 487949.5471 EPtot = -2132345.2846 BOND = 20665.3490 ANGLE = 54405.4941 DIHED = 76229.0398 1-4 NB = 25184.7864 1-4 EEL = 341297.3273 VDWAALS = 229714.3328 EELEC = -2879841.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 82039.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644395.9583 EKtot = 488348.4189 EPtot = -2132744.3772 BOND = 20482.7031 ANGLE = 54495.6107 DIHED = 76551.8676 1-4 NB = 25138.9018 1-4 EEL = 341370.9228 VDWAALS = 230501.9425 EELEC = -2881286.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 82040.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644393.6144 EKtot = 487543.5159 EPtot = -2131937.1303 BOND = 20448.4413 ANGLE = 54463.4946 DIHED = 76341.6196 1-4 NB = 25281.0152 1-4 EEL = 341251.1779 VDWAALS = 230898.8544 EELEC = -2880621.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 82041.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644396.8890 EKtot = 488024.6270 EPtot = -2132421.5160 BOND = 20521.8851 ANGLE = 54541.9619 DIHED = 76316.9458 1-4 NB = 25168.3849 1-4 EEL = 341088.9984 VDWAALS = 229813.8004 EELEC = -2879873.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 82042.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644390.0528 EKtot = 487853.7615 EPtot = -2132243.8143 BOND = 20521.1496 ANGLE = 54387.2791 DIHED = 76329.6736 1-4 NB = 25297.9284 1-4 EEL = 341102.7118 VDWAALS = 231585.0568 EELEC = -2881467.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 82043.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644392.1008 EKtot = 487438.9592 EPtot = -2131831.0601 BOND = 20540.9127 ANGLE = 54374.7046 DIHED = 76047.6392 1-4 NB = 25142.6413 1-4 EEL = 341411.9740 VDWAALS = 231060.1702 EELEC = -2880409.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 82044.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644396.2704 EKtot = 487458.8429 EPtot = -2131855.1133 BOND = 20547.0998 ANGLE = 54295.6216 DIHED = 76228.4229 1-4 NB = 25284.5188 1-4 EEL = 341283.5952 VDWAALS = 229695.6720 EELEC = -2879190.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 82045.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644396.8995 EKtot = 487921.6552 EPtot = -2132318.5547 BOND = 20578.0948 ANGLE = 54193.6256 DIHED = 76246.9995 1-4 NB = 25221.8547 1-4 EEL = 341464.1720 VDWAALS = 230435.8837 EELEC = -2880459.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 82046.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644390.6982 EKtot = 488377.7216 EPtot = -2132768.4198 BOND = 20489.1347 ANGLE = 54232.8718 DIHED = 76395.0460 1-4 NB = 25242.8450 1-4 EEL = 341178.5359 VDWAALS = 231871.4955 EELEC = -2882178.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 82047.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644391.5371 EKtot = 488016.3859 EPtot = -2132407.9230 BOND = 20467.6253 ANGLE = 54220.2923 DIHED = 76256.5932 1-4 NB = 25210.0303 1-4 EEL = 341349.5829 VDWAALS = 231832.6899 EELEC = -2881744.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 82048.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644392.7218 EKtot = 488044.7762 EPtot = -2132437.4981 BOND = 20510.2109 ANGLE = 54632.5536 DIHED = 76360.0751 1-4 NB = 25247.4278 1-4 EEL = 341100.1137 VDWAALS = 230986.3543 EELEC = -2881274.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 82049.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644398.9141 EKtot = 487606.7014 EPtot = -2132005.6155 BOND = 20462.8975 ANGLE = 54372.7160 DIHED = 76202.0901 1-4 NB = 25237.8336 1-4 EEL = 341103.7924 VDWAALS = 230590.8539 EELEC = -2879975.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 82050.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644392.8629 EKtot = 487632.5528 EPtot = -2132025.4157 BOND = 20468.4378 ANGLE = 54411.2034 DIHED = 76180.8627 1-4 NB = 25200.7063 1-4 EEL = 341367.9931 VDWAALS = 230716.8756 EELEC = -2880371.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 82051.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644391.6150 EKtot = 487996.6933 EPtot = -2132388.3083 BOND = 20329.0038 ANGLE = 54429.5953 DIHED = 76257.4655 1-4 NB = 25176.6178 1-4 EEL = 341203.9880 VDWAALS = 228940.5568 EELEC = -2878725.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 82052.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644391.2955 EKtot = 487795.9162 EPtot = -2132187.2117 BOND = 20571.2117 ANGLE = 54416.5964 DIHED = 76204.0342 1-4 NB = 25243.3359 1-4 EEL = 341192.5058 VDWAALS = 231698.6353 EELEC = -2881513.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 82053.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644391.7391 EKtot = 487564.6561 EPtot = -2131956.3952 BOND = 20206.2763 ANGLE = 54735.2921 DIHED = 76517.1267 1-4 NB = 25185.9648 1-4 EEL = 341549.1160 VDWAALS = 230537.2669 EELEC = -2880687.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 82054.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644395.0711 EKtot = 487213.7679 EPtot = -2131608.8390 BOND = 20448.7813 ANGLE = 54383.3704 DIHED = 76221.3396 1-4 NB = 25273.3723 1-4 EEL = 341547.7892 VDWAALS = 229520.3259 EELEC = -2879003.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 82055.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644394.8654 EKtot = 487836.7617 EPtot = -2132231.6272 BOND = 20238.2441 ANGLE = 53968.4875 DIHED = 76245.0198 1-4 NB = 25359.2807 1-4 EEL = 341411.0921 VDWAALS = 230096.6936 EELEC = -2879550.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 82056.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644393.1090 EKtot = 487908.4274 EPtot = -2132301.5364 BOND = 20582.0479 ANGLE = 54296.6450 DIHED = 76315.4743 1-4 NB = 25321.9750 1-4 EEL = 341161.0774 VDWAALS = 229874.9628 EELEC = -2879853.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 82057.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644390.4762 EKtot = 487832.1741 EPtot = -2132222.6503 BOND = 20555.7520 ANGLE = 54323.5187 DIHED = 76322.2671 1-4 NB = 25191.4360 1-4 EEL = 341152.8430 VDWAALS = 229807.2587 EELEC = -2879575.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 82058.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644391.9374 EKtot = 487330.9036 EPtot = -2131722.8410 BOND = 20452.7799 ANGLE = 54332.7858 DIHED = 76130.7913 1-4 NB = 25264.0390 1-4 EEL = 341348.2248 VDWAALS = 229662.9332 EELEC = -2878914.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 82059.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644391.5745 EKtot = 486658.9035 EPtot = -2131050.4780 BOND = 20379.9844 ANGLE = 54535.7782 DIHED = 76247.8210 1-4 NB = 25391.0742 1-4 EEL = 341411.8433 VDWAALS = 232085.3839 EELEC = -2881102.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 82060.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644391.0593 EKtot = 488116.9779 EPtot = -2132508.0372 BOND = 20466.3117 ANGLE = 54141.8677 DIHED = 76261.7709 1-4 NB = 25307.2787 1-4 EEL = 341398.4979 VDWAALS = 230353.7929 EELEC = -2880437.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 82061.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644388.5762 EKtot = 487528.0843 EPtot = -2131916.6605 BOND = 20431.2404 ANGLE = 54505.7891 DIHED = 76236.0767 1-4 NB = 25289.0119 1-4 EEL = 341155.7252 VDWAALS = 230015.4222 EELEC = -2879549.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 82062.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644390.9977 EKtot = 487554.0259 EPtot = -2131945.0237 BOND = 20526.5306 ANGLE = 54385.0843 DIHED = 76339.9679 1-4 NB = 25345.8609 1-4 EEL = 341582.2825 VDWAALS = 229561.8701 EELEC = -2879686.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 82063.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644387.4466 EKtot = 487737.2700 EPtot = -2132124.7167 BOND = 20452.4325 ANGLE = 54505.0506 DIHED = 76281.5279 1-4 NB = 25345.8086 1-4 EEL = 341402.8516 VDWAALS = 229144.7950 EELEC = -2879257.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 82064.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644391.6053 EKtot = 488038.0746 EPtot = -2132429.6798 BOND = 20498.8849 ANGLE = 54403.0822 DIHED = 76247.6983 1-4 NB = 25259.4484 1-4 EEL = 341310.4268 VDWAALS = 230776.6875 EELEC = -2880925.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 82065.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644391.8922 EKtot = 488101.4567 EPtot = -2132493.3489 BOND = 20476.8539 ANGLE = 54665.6937 DIHED = 76296.2774 1-4 NB = 25245.7744 1-4 EEL = 341097.0638 VDWAALS = 230317.5360 EELEC = -2880592.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 82066.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644396.9960 EKtot = 487770.5532 EPtot = -2132167.5492 BOND = 20440.7762 ANGLE = 54371.5076 DIHED = 76239.3960 1-4 NB = 25370.0474 1-4 EEL = 341264.2684 VDWAALS = 231059.1971 EELEC = -2880912.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 82067.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644388.5313 EKtot = 487642.3982 EPtot = -2132030.9295 BOND = 20644.0951 ANGLE = 54157.3418 DIHED = 76409.4977 1-4 NB = 25305.1397 1-4 EEL = 341211.6439 VDWAALS = 229789.0851 EELEC = -2879547.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 82068.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644396.9750 EKtot = 487673.8409 EPtot = -2132070.8159 BOND = 20607.3672 ANGLE = 54252.0125 DIHED = 76242.2942 1-4 NB = 25418.4329 1-4 EEL = 341659.7152 VDWAALS = 231233.9429 EELEC = -2881484.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 82069.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644394.3006 EKtot = 487722.8781 EPtot = -2132117.1787 BOND = 20294.8855 ANGLE = 54555.1447 DIHED = 76357.9004 1-4 NB = 25312.5247 1-4 EEL = 341244.7184 VDWAALS = 230540.2070 EELEC = -2880422.5592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 82070.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644392.6880 EKtot = 487227.6455 EPtot = -2131620.3335 BOND = 20439.2571 ANGLE = 54511.7440 DIHED = 76100.1919 1-4 NB = 25283.8965 1-4 EEL = 341203.2769 VDWAALS = 230547.4616 EELEC = -2879706.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 82071.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644388.2820 EKtot = 487934.4186 EPtot = -2132322.7006 BOND = 20446.0238 ANGLE = 54640.3800 DIHED = 76108.8070 1-4 NB = 25348.9159 1-4 EEL = 341279.2190 VDWAALS = 230097.5613 EELEC = -2880243.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 82072.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644397.9999 EKtot = 487916.2775 EPtot = -2132314.2774 BOND = 20471.4737 ANGLE = 54027.1258 DIHED = 76181.3235 1-4 NB = 25352.8038 1-4 EEL = 341362.0150 VDWAALS = 230878.2155 EELEC = -2880587.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 82073.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644389.6458 EKtot = 486881.5225 EPtot = -2131271.1683 BOND = 20472.6354 ANGLE = 54357.4369 DIHED = 76331.6700 1-4 NB = 25340.0160 1-4 EEL = 341309.5491 VDWAALS = 230780.7741 EELEC = -2879863.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 82074.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644392.5270 EKtot = 487337.5157 EPtot = -2131730.0427 BOND = 20637.2293 ANGLE = 54360.6433 DIHED = 76220.7103 1-4 NB = 25212.6348 1-4 EEL = 341372.6215 VDWAALS = 229428.8298 EELEC = -2878962.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 82075.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644399.1623 EKtot = 487369.2434 EPtot = -2131768.4057 BOND = 20381.3769 ANGLE = 54691.6695 DIHED = 76335.3047 1-4 NB = 25317.0622 1-4 EEL = 341473.5859 VDWAALS = 231587.2358 EELEC = -2881554.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 82076.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644397.4595 EKtot = 488234.4601 EPtot = -2132631.9195 BOND = 20689.7374 ANGLE = 54421.7373 DIHED = 76225.5165 1-4 NB = 25279.4551 1-4 EEL = 341185.0971 VDWAALS = 231149.4959 EELEC = -2881582.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 82077.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644397.9808 EKtot = 488101.7280 EPtot = -2132499.7088 BOND = 20460.0329 ANGLE = 54703.2753 DIHED = 76293.5530 1-4 NB = 25228.5892 1-4 EEL = 341097.7719 VDWAALS = 230761.5253 EELEC = -2881044.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 82078.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644398.0053 EKtot = 488360.5893 EPtot = -2132758.5947 BOND = 20448.0112 ANGLE = 54364.1757 DIHED = 76239.7030 1-4 NB = 25352.0681 1-4 EEL = 341439.4334 VDWAALS = 230695.2832 EELEC = -2881297.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 82079.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644394.0429 EKtot = 487577.0301 EPtot = -2131971.0730 BOND = 20326.8967 ANGLE = 54321.6169 DIHED = 76312.9470 1-4 NB = 25414.1041 1-4 EEL = 341557.4514 VDWAALS = 231636.6300 EELEC = -2881540.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 82080.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644389.9279 EKtot = 488189.1898 EPtot = -2132579.1177 BOND = 20488.7014 ANGLE = 54584.1008 DIHED = 76346.2004 1-4 NB = 25265.0136 1-4 EEL = 340960.9464 VDWAALS = 230220.9054 EELEC = -2880444.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 82081.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644389.3774 EKtot = 488449.7093 EPtot = -2132839.0867 BOND = 20322.3690 ANGLE = 54646.5148 DIHED = 76310.5247 1-4 NB = 25306.5649 1-4 EEL = 341168.4102 VDWAALS = 230156.6651 EELEC = -2880750.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 82082.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644385.3830 EKtot = 487619.2067 EPtot = -2132004.5897 BOND = 20694.6953 ANGLE = 54342.0856 DIHED = 76380.0425 1-4 NB = 25247.8239 1-4 EEL = 341163.9927 VDWAALS = 229695.8175 EELEC = -2879529.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 82083.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644394.8140 EKtot = 488193.0761 EPtot = -2132587.8902 BOND = 20330.0538 ANGLE = 54275.6407 DIHED = 76237.4847 1-4 NB = 25337.5135 1-4 EEL = 341607.4465 VDWAALS = 229380.1327 EELEC = -2879756.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 82084.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644397.2963 EKtot = 488398.0175 EPtot = -2132795.3138 BOND = 20487.6594 ANGLE = 54527.6674 DIHED = 76128.6206 1-4 NB = 25355.7236 1-4 EEL = 341235.8293 VDWAALS = 230355.6623 EELEC = -2880886.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 82085.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644402.3970 EKtot = 488557.4044 EPtot = -2132959.8014 BOND = 20356.7867 ANGLE = 54478.1301 DIHED = 76322.6534 1-4 NB = 25262.6410 1-4 EEL = 341421.5439 VDWAALS = 230939.5962 EELEC = -2881741.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 82086.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644395.6681 EKtot = 487885.4591 EPtot = -2132281.1271 BOND = 20640.4819 ANGLE = 54618.8891 DIHED = 76166.5048 1-4 NB = 25295.7230 1-4 EEL = 341576.6431 VDWAALS = 230533.9548 EELEC = -2881113.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 82087.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644393.9523 EKtot = 487426.7076 EPtot = -2131820.6599 BOND = 20432.9675 ANGLE = 54221.1991 DIHED = 76333.5362 1-4 NB = 25303.6892 1-4 EEL = 341205.4831 VDWAALS = 229685.5671 EELEC = -2879003.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 82088.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644396.7682 EKtot = 487606.2020 EPtot = -2132002.9702 BOND = 20325.3636 ANGLE = 54500.7022 DIHED = 76421.7234 1-4 NB = 25338.3468 1-4 EEL = 341522.8901 VDWAALS = 231246.3003 EELEC = -2881358.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 82089.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644388.6120 EKtot = 486721.9329 EPtot = -2131110.5449 BOND = 20541.6266 ANGLE = 54705.7164 DIHED = 76412.4379 1-4 NB = 25266.4833 1-4 EEL = 341605.0254 VDWAALS = 229093.3742 EELEC = -2878735.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 82090.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644394.1126 EKtot = 488038.0741 EPtot = -2132432.1868 BOND = 20495.4592 ANGLE = 54089.1144 DIHED = 76175.3263 1-4 NB = 25318.2534 1-4 EEL = 341512.2040 VDWAALS = 231478.2521 EELEC = -2881500.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 82091.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644389.5600 EKtot = 487892.9729 EPtot = -2132282.5329 BOND = 20475.3253 ANGLE = 54362.1733 DIHED = 76482.3183 1-4 NB = 25237.4993 1-4 EEL = 341649.8504 VDWAALS = 231888.4898 EELEC = -2882378.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 82092.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644391.1427 EKtot = 487546.1718 EPtot = -2131937.3145 BOND = 20439.3374 ANGLE = 54331.2667 DIHED = 76334.4266 1-4 NB = 25250.8826 1-4 EEL = 341452.6389 VDWAALS = 230679.1818 EELEC = -2880425.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 82093.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644390.4822 EKtot = 487300.0523 EPtot = -2131690.5345 BOND = 20552.4212 ANGLE = 54315.1628 DIHED = 76205.5847 1-4 NB = 25249.7409 1-4 EEL = 341407.4681 VDWAALS = 228792.1350 EELEC = -2878213.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 82094.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644390.8109 EKtot = 488118.7113 EPtot = -2132509.5222 BOND = 20568.0336 ANGLE = 54307.7302 DIHED = 76232.1636 1-4 NB = 25269.3296 1-4 EEL = 341369.2679 VDWAALS = 230919.0732 EELEC = -2881175.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 82095.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644392.3519 EKtot = 488559.8821 EPtot = -2132952.2340 BOND = 20627.0854 ANGLE = 54329.5617 DIHED = 76129.7800 1-4 NB = 25250.8742 1-4 EEL = 341328.0716 VDWAALS = 229989.5118 EELEC = -2880607.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 82096.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644398.3581 EKtot = 487175.9506 EPtot = -2131574.3087 BOND = 20417.2245 ANGLE = 54267.3694 DIHED = 76225.8670 1-4 NB = 25437.5216 1-4 EEL = 341226.3045 VDWAALS = 230330.6049 EELEC = -2879479.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 82097.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644395.5556 EKtot = 487909.0013 EPtot = -2132304.5568 BOND = 20401.0907 ANGLE = 54135.5703 DIHED = 76215.7574 1-4 NB = 25322.3894 1-4 EEL = 341383.1758 VDWAALS = 230339.9917 EELEC = -2880102.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 82098.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644387.6345 EKtot = 487953.8065 EPtot = -2132341.4410 BOND = 20340.5333 ANGLE = 54439.6889 DIHED = 76309.0327 1-4 NB = 25425.5319 1-4 EEL = 341328.4430 VDWAALS = 230680.8472 EELEC = -2880865.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 82099.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644383.6622 EKtot = 487730.0512 EPtot = -2132113.7134 BOND = 20464.4332 ANGLE = 54321.3143 DIHED = 76319.1908 1-4 NB = 25297.5529 1-4 EEL = 341231.2756 VDWAALS = 230681.2576 EELEC = -2880428.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 82100.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644386.4518 EKtot = 487622.0947 EPtot = -2132008.5465 BOND = 20524.4966 ANGLE = 54464.5433 DIHED = 76406.4594 1-4 NB = 25361.9169 1-4 EEL = 341440.7088 VDWAALS = 230610.6976 EELEC = -2880817.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 82101.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644389.4118 EKtot = 487283.6457 EPtot = -2131673.0575 BOND = 20549.2268 ANGLE = 54618.0554 DIHED = 76290.1760 1-4 NB = 25177.1954 1-4 EEL = 341194.3041 VDWAALS = 230193.1310 EELEC = -2879695.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 82102.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644394.9440 EKtot = 488029.6056 EPtot = -2132424.5496 BOND = 20534.4518 ANGLE = 54355.3464 DIHED = 76252.2958 1-4 NB = 25236.2461 1-4 EEL = 341620.8244 VDWAALS = 230802.3369 EELEC = -2881226.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 82103.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644395.1807 EKtot = 488027.5036 EPtot = -2132422.6843 BOND = 20426.7869 ANGLE = 54157.4612 DIHED = 76358.0334 1-4 NB = 25262.4501 1-4 EEL = 341736.9600 VDWAALS = 231998.5182 EELEC = -2882362.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 82104.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644396.5768 EKtot = 488360.6179 EPtot = -2132757.1947 BOND = 20548.6134 ANGLE = 54523.0945 DIHED = 76292.0442 1-4 NB = 25128.4066 1-4 EEL = 341168.8846 VDWAALS = 230640.2939 EELEC = -2881058.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 82105.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644391.9832 EKtot = 487925.3488 EPtot = -2132317.3320 BOND = 20468.5253 ANGLE = 54602.3890 DIHED = 76185.7503 1-4 NB = 25240.1916 1-4 EEL = 341241.7826 VDWAALS = 230557.7191 EELEC = -2880613.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 82106.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644392.7516 EKtot = 487271.4116 EPtot = -2131664.1632 BOND = 20607.8672 ANGLE = 54260.3004 DIHED = 76389.6196 1-4 NB = 25173.7706 1-4 EEL = 341276.0796 VDWAALS = 231068.6196 EELEC = -2880440.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 82107.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644397.7222 EKtot = 488282.0946 EPtot = -2132679.8168 BOND = 20420.1646 ANGLE = 54299.0004 DIHED = 76089.6172 1-4 NB = 25247.5508 1-4 EEL = 341344.2032 VDWAALS = 229840.8215 EELEC = -2879921.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 82108.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644390.9026 EKtot = 487299.7543 EPtot = -2131690.6569 BOND = 20539.7526 ANGLE = 54439.4332 DIHED = 76328.8136 1-4 NB = 25154.0100 1-4 EEL = 341182.3852 VDWAALS = 231568.1055 EELEC = -2880903.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 82109.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644391.7888 EKtot = 487934.6710 EPtot = -2132326.4597 BOND = 20279.2118 ANGLE = 54133.0361 DIHED = 76220.2730 1-4 NB = 25220.8156 1-4 EEL = 341548.7244 VDWAALS = 229881.3226 EELEC = -2879609.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 82110.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644394.9982 EKtot = 488056.1885 EPtot = -2132451.1867 BOND = 20394.2402 ANGLE = 54481.9977 DIHED = 76174.9138 1-4 NB = 25167.2282 1-4 EEL = 341470.8240 VDWAALS = 228723.9996 EELEC = -2878864.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 82111.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644389.6298 EKtot = 487093.4077 EPtot = -2131483.0375 BOND = 20574.5769 ANGLE = 54398.6473 DIHED = 76239.6701 1-4 NB = 25175.2323 1-4 EEL = 341386.8546 VDWAALS = 230871.0300 EELEC = -2880129.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 82112.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644395.2050 EKtot = 488394.2996 EPtot = -2132789.5046 BOND = 20406.4525 ANGLE = 54171.6617 DIHED = 76277.8730 1-4 NB = 25347.8361 1-4 EEL = 341678.4679 VDWAALS = 231553.3154 EELEC = -2882225.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 82113.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644389.0091 EKtot = 487651.5506 EPtot = -2132040.5597 BOND = 20576.1267 ANGLE = 54302.2259 DIHED = 76252.8211 1-4 NB = 25284.9097 1-4 EEL = 341386.0762 VDWAALS = 230869.8629 EELEC = -2880712.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 82114.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644392.1745 EKtot = 487649.6342 EPtot = -2132041.8087 BOND = 20348.6558 ANGLE = 54430.1444 DIHED = 76276.3057 1-4 NB = 25271.1565 1-4 EEL = 341858.1112 VDWAALS = 231188.8305 EELEC = -2881415.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 82115.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644396.1910 EKtot = 487982.2800 EPtot = -2132378.4710 BOND = 20491.1189 ANGLE = 54267.5631 DIHED = 76178.2597 1-4 NB = 25264.0475 1-4 EEL = 341222.3358 VDWAALS = 231102.4622 EELEC = -2880904.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 82116.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644393.1210 EKtot = 488309.7643 EPtot = -2132702.8852 BOND = 20446.7902 ANGLE = 54272.1538 DIHED = 76121.7160 1-4 NB = 25226.2324 1-4 EEL = 341408.0730 VDWAALS = 230138.0081 EELEC = -2880315.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 82117.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644397.7301 EKtot = 488271.5474 EPtot = -2132669.2775 BOND = 20424.3874 ANGLE = 54044.8835 DIHED = 76305.1419 1-4 NB = 25334.4580 1-4 EEL = 341482.3589 VDWAALS = 230295.9121 EELEC = -2880556.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 82118.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644394.5684 EKtot = 487198.1921 EPtot = -2131592.7604 BOND = 20432.5324 ANGLE = 54438.0599 DIHED = 76315.7043 1-4 NB = 25433.7247 1-4 EEL = 341350.3849 VDWAALS = 230944.4022 EELEC = -2880507.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 82119.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644392.0119 EKtot = 487648.6447 EPtot = -2132040.6566 BOND = 20404.0599 ANGLE = 54606.2778 DIHED = 76200.4814 1-4 NB = 25388.1295 1-4 EEL = 341399.6371 VDWAALS = 231428.0194 EELEC = -2881467.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 82120.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644387.8253 EKtot = 487400.0427 EPtot = -2131787.8680 BOND = 20480.7475 ANGLE = 54228.5323 DIHED = 76259.9215 1-4 NB = 25331.3003 1-4 EEL = 341310.3349 VDWAALS = 231201.4301 EELEC = -2880600.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 82121.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644390.5405 EKtot = 487802.6995 EPtot = -2132193.2400 BOND = 20470.7205 ANGLE = 54298.7527 DIHED = 76333.4193 1-4 NB = 25224.1717 1-4 EEL = 341408.2321 VDWAALS = 231208.2525 EELEC = -2881136.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 82122.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644392.3533 EKtot = 487762.8715 EPtot = -2132155.2248 BOND = 20470.4585 ANGLE = 54327.1824 DIHED = 76318.7521 1-4 NB = 25299.6119 1-4 EEL = 341327.3721 VDWAALS = 230334.8914 EELEC = -2880233.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 82123.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644389.3019 EKtot = 488798.7993 EPtot = -2133188.1012 BOND = 20454.2715 ANGLE = 54076.3924 DIHED = 76326.5363 1-4 NB = 25334.3244 1-4 EEL = 341533.7795 VDWAALS = 230869.3439 EELEC = -2881782.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 82124.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644386.7220 EKtot = 487382.7685 EPtot = -2131769.4905 BOND = 20537.0674 ANGLE = 54377.9616 DIHED = 76248.5706 1-4 NB = 25221.1043 1-4 EEL = 341362.4832 VDWAALS = 231604.0046 EELEC = -2881120.6822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 82125.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644390.5424 EKtot = 488021.3514 EPtot = -2132411.8938 BOND = 20595.4272 ANGLE = 54301.8503 DIHED = 76203.8910 1-4 NB = 25279.0259 1-4 EEL = 341370.4304 VDWAALS = 230015.6306 EELEC = -2880178.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 82126.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644394.1066 EKtot = 488610.6950 EPtot = -2133004.8016 BOND = 20531.4303 ANGLE = 54285.3521 DIHED = 76032.7691 1-4 NB = 25228.0909 1-4 EEL = 341400.7483 VDWAALS = 230341.1964 EELEC = -2880824.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 82127.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644394.8076 EKtot = 487952.2456 EPtot = -2132347.0532 BOND = 20664.9967 ANGLE = 54177.7019 DIHED = 76408.0977 1-4 NB = 25177.1592 1-4 EEL = 341334.9082 VDWAALS = 230805.5184 EELEC = -2880915.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 82128.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644392.6151 EKtot = 488122.5708 EPtot = -2132515.1859 BOND = 20452.5466 ANGLE = 54599.6610 DIHED = 76350.1391 1-4 NB = 25293.9834 1-4 EEL = 341542.1026 VDWAALS = 230650.3493 EELEC = -2881403.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 82129.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644389.0965 EKtot = 487598.2510 EPtot = -2131987.3475 BOND = 20426.6679 ANGLE = 54494.9362 DIHED = 76380.8841 1-4 NB = 25351.3603 1-4 EEL = 341406.4839 VDWAALS = 230165.6064 EELEC = -2880213.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 82130.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644399.4588 EKtot = 488598.7623 EPtot = -2132998.2211 BOND = 20468.2393 ANGLE = 54298.0343 DIHED = 76281.8247 1-4 NB = 25315.9965 1-4 EEL = 341233.6202 VDWAALS = 230596.9311 EELEC = -2881192.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 82131.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644396.1112 EKtot = 488685.4180 EPtot = -2133081.5292 BOND = 20468.4236 ANGLE = 54597.9247 DIHED = 76322.9073 1-4 NB = 25289.9797 1-4 EEL = 341187.1259 VDWAALS = 230361.1694 EELEC = -2881309.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 82132.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644388.8161 EKtot = 487600.4557 EPtot = -2131989.2718 BOND = 20512.1700 ANGLE = 54334.1574 DIHED = 76377.3112 1-4 NB = 25269.5217 1-4 EEL = 341389.8497 VDWAALS = 229689.7876 EELEC = -2879562.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 82133.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644393.8635 EKtot = 488005.1450 EPtot = -2132399.0085 BOND = 20624.8453 ANGLE = 54205.6183 DIHED = 76249.7822 1-4 NB = 25147.1206 1-4 EEL = 341266.1166 VDWAALS = 230424.7066 EELEC = -2880317.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 82134.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644392.8143 EKtot = 487466.4620 EPtot = -2131859.2763 BOND = 20390.1983 ANGLE = 54305.2725 DIHED = 76235.7497 1-4 NB = 25339.1515 1-4 EEL = 341349.1208 VDWAALS = 229393.3235 EELEC = -2878872.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 82135.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644399.6325 EKtot = 488005.1058 EPtot = -2132404.7382 BOND = 20547.1299 ANGLE = 54048.7606 DIHED = 76276.1230 1-4 NB = 25297.5839 1-4 EEL = 341421.1431 VDWAALS = 230360.6795 EELEC = -2880356.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 82136.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644391.3083 EKtot = 487983.8929 EPtot = -2132375.2013 BOND = 20615.6882 ANGLE = 54196.4441 DIHED = 76164.6636 1-4 NB = 25213.8133 1-4 EEL = 341240.1776 VDWAALS = 229318.6481 EELEC = -2879124.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 82137.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644390.0667 EKtot = 487084.2257 EPtot = -2131474.2924 BOND = 20348.0350 ANGLE = 54477.4055 DIHED = 76304.9639 1-4 NB = 25219.6809 1-4 EEL = 341180.8934 VDWAALS = 230884.8518 EELEC = -2879890.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 82138.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644385.5618 EKtot = 486992.6531 EPtot = -2131378.2149 BOND = 20494.3396 ANGLE = 54323.4385 DIHED = 76345.5457 1-4 NB = 25427.9881 1-4 EEL = 341263.1352 VDWAALS = 229445.3101 EELEC = -2878677.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 82139.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644395.8550 EKtot = 488169.0602 EPtot = -2132564.9152 BOND = 20269.3607 ANGLE = 54319.2216 DIHED = 76306.4916 1-4 NB = 25262.8608 1-4 EEL = 341324.6912 VDWAALS = 229837.2495 EELEC = -2879884.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 82140.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644395.9230 EKtot = 487801.6758 EPtot = -2132197.5989 BOND = 20303.4823 ANGLE = 54358.0047 DIHED = 76251.4417 1-4 NB = 25287.7438 1-4 EEL = 341467.1018 VDWAALS = 230123.7186 EELEC = -2879989.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 82141.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644390.4118 EKtot = 487921.9300 EPtot = -2132312.3418 BOND = 20303.4538 ANGLE = 54291.9124 DIHED = 76136.1359 1-4 NB = 25308.5419 1-4 EEL = 341261.6780 VDWAALS = 230734.6052 EELEC = -2880348.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 82142.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644388.1901 EKtot = 487804.9092 EPtot = -2132193.0993 BOND = 20698.3086 ANGLE = 54011.9802 DIHED = 76230.6433 1-4 NB = 25224.9118 1-4 EEL = 341473.6677 VDWAALS = 229943.8058 EELEC = -2879776.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 82143.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644390.5431 EKtot = 487942.1174 EPtot = -2132332.6605 BOND = 20137.3603 ANGLE = 54321.8240 DIHED = 76260.3408 1-4 NB = 25315.9566 1-4 EEL = 341570.5550 VDWAALS = 230487.8009 EELEC = -2880426.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 82144.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644389.6780 EKtot = 488228.5279 EPtot = -2132618.2059 BOND = 20508.2541 ANGLE = 54083.4437 DIHED = 76322.5219 1-4 NB = 25265.1006 1-4 EEL = 341494.2847 VDWAALS = 231377.8700 EELEC = -2881669.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 82145.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644385.6517 EKtot = 487553.6934 EPtot = -2131939.3450 BOND = 20316.0116 ANGLE = 54367.5194 DIHED = 76183.0904 1-4 NB = 25339.1809 1-4 EEL = 341421.9556 VDWAALS = 230212.2598 EELEC = -2879779.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 82146.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644390.1245 EKtot = 487815.5269 EPtot = -2132205.6513 BOND = 20448.2095 ANGLE = 54261.4926 DIHED = 76323.9110 1-4 NB = 25192.2238 1-4 EEL = 341511.3713 VDWAALS = 230803.1816 EELEC = -2880746.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 82147.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644390.5626 EKtot = 487631.7103 EPtot = -2132022.2729 BOND = 20350.7864 ANGLE = 54060.5111 DIHED = 76383.1222 1-4 NB = 25317.2082 1-4 EEL = 341644.0425 VDWAALS = 230394.5505 EELEC = -2880172.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 82148.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644395.4839 EKtot = 487916.8211 EPtot = -2132312.3051 BOND = 20313.7173 ANGLE = 54222.1747 DIHED = 76312.4208 1-4 NB = 25292.3867 1-4 EEL = 341573.5081 VDWAALS = 231143.4866 EELEC = -2881169.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 82149.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644392.0405 EKtot = 487879.7143 EPtot = -2132271.7548 BOND = 20442.9315 ANGLE = 54187.7335 DIHED = 76150.9525 1-4 NB = 25243.6253 1-4 EEL = 341383.0962 VDWAALS = 230237.6384 EELEC = -2879917.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 82150.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644393.6018 EKtot = 487716.1974 EPtot = -2132109.7992 BOND = 20390.4766 ANGLE = 54437.0621 DIHED = 76271.7336 1-4 NB = 25387.1863 1-4 EEL = 341235.3645 VDWAALS = 230554.0075 EELEC = -2880385.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 82151.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644393.4445 EKtot = 488220.6684 EPtot = -2132614.1129 BOND = 20464.7743 ANGLE = 54084.4162 DIHED = 76124.2728 1-4 NB = 25310.7010 1-4 EEL = 341491.5363 VDWAALS = 230689.3336 EELEC = -2880779.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 82152.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644393.2003 EKtot = 488960.8559 EPtot = -2133354.0562 BOND = 20337.4707 ANGLE = 54186.1583 DIHED = 76152.6825 1-4 NB = 25349.4803 1-4 EEL = 341493.9080 VDWAALS = 228999.4356 EELEC = -2879873.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 82153.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644396.3362 EKtot = 488313.8165 EPtot = -2132710.1527 BOND = 20366.2339 ANGLE = 53917.8532 DIHED = 76234.8896 1-4 NB = 25384.4251 1-4 EEL = 341409.4267 VDWAALS = 229916.3897 EELEC = -2879939.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 82154.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644391.4362 EKtot = 488380.6008 EPtot = -2132772.0370 BOND = 20548.1946 ANGLE = 54312.2143 DIHED = 76257.1950 1-4 NB = 25260.4072 1-4 EEL = 340875.6086 VDWAALS = 231754.1005 EELEC = -2881779.7571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 82155.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644392.7742 EKtot = 488179.1977 EPtot = -2132571.9719 BOND = 20142.9733 ANGLE = 54625.6840 DIHED = 76296.3934 1-4 NB = 25332.4577 1-4 EEL = 341390.7874 VDWAALS = 229969.5610 EELEC = -2880329.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 82156.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644392.7678 EKtot = 489030.5029 EPtot = -2133423.2707 BOND = 20403.2511 ANGLE = 54400.9108 DIHED = 76250.0534 1-4 NB = 25277.0871 1-4 EEL = 341342.3632 VDWAALS = 231917.5982 EELEC = -2883014.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 82157.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644390.2227 EKtot = 487848.4604 EPtot = -2132238.6831 BOND = 20526.3130 ANGLE = 54462.7983 DIHED = 76156.3740 1-4 NB = 25203.8308 1-4 EEL = 341153.0053 VDWAALS = 229874.3195 EELEC = -2879615.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 82158.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644395.4383 EKtot = 488567.3078 EPtot = -2132962.7461 BOND = 20369.8228 ANGLE = 54495.3866 DIHED = 76251.2068 1-4 NB = 25286.5028 1-4 EEL = 341305.2640 VDWAALS = 230637.8546 EELEC = -2881308.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 82159.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644389.8680 EKtot = 487473.8835 EPtot = -2131863.7514 BOND = 20540.4649 ANGLE = 54611.0896 DIHED = 76330.1729 1-4 NB = 25301.7192 1-4 EEL = 341412.9134 VDWAALS = 230275.1099 EELEC = -2880335.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 82160.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644391.3185 EKtot = 487692.8205 EPtot = -2132084.1390 BOND = 20456.5663 ANGLE = 54078.3103 DIHED = 76418.6899 1-4 NB = 25394.2778 1-4 EEL = 341525.4057 VDWAALS = 229708.3381 EELEC = -2879665.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 82161.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644392.7157 EKtot = 487883.9955 EPtot = -2132276.7112 BOND = 20577.5555 ANGLE = 54097.1776 DIHED = 76293.6076 1-4 NB = 25337.9262 1-4 EEL = 341386.7037 VDWAALS = 229804.3390 EELEC = -2879774.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 82162.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644397.6917 EKtot = 487943.3825 EPtot = -2132341.0742 BOND = 20385.9673 ANGLE = 54006.7174 DIHED = 76221.7893 1-4 NB = 25429.3603 1-4 EEL = 341426.9476 VDWAALS = 231119.9985 EELEC = -2880931.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 82163.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644392.4020 EKtot = 487899.3826 EPtot = -2132291.7846 BOND = 20515.9681 ANGLE = 54592.3164 DIHED = 76279.4571 1-4 NB = 25179.6030 1-4 EEL = 341372.8417 VDWAALS = 229951.8091 EELEC = -2880183.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 82164.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644389.0717 EKtot = 488347.2597 EPtot = -2132736.3314 BOND = 20409.5174 ANGLE = 54285.5495 DIHED = 76338.7034 1-4 NB = 25352.5994 1-4 EEL = 341456.6239 VDWAALS = 231036.1489 EELEC = -2881615.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 82165.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644392.4262 EKtot = 488783.0294 EPtot = -2133175.4556 BOND = 20358.4945 ANGLE = 54566.9703 DIHED = 76139.7770 1-4 NB = 25151.0289 1-4 EEL = 341210.0063 VDWAALS = 231669.3394 EELEC = -2882271.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 82166.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644390.2075 EKtot = 487529.5225 EPtot = -2131919.7300 BOND = 20532.7582 ANGLE = 54451.3694 DIHED = 76225.7938 1-4 NB = 25212.9769 1-4 EEL = 341381.9578 VDWAALS = 230500.8243 EELEC = -2880225.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 82167.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644387.8111 EKtot = 487860.7299 EPtot = -2132248.5409 BOND = 20583.1341 ANGLE = 54142.3517 DIHED = 76384.5785 1-4 NB = 25145.4760 1-4 EEL = 341530.0489 VDWAALS = 230681.5076 EELEC = -2880715.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 82168.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644388.6626 EKtot = 488401.7231 EPtot = -2132790.3857 BOND = 20297.4668 ANGLE = 54404.2880 DIHED = 76273.4776 1-4 NB = 25315.1353 1-4 EEL = 341564.1487 VDWAALS = 229935.6721 EELEC = -2880580.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 82169.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644386.5675 EKtot = 487192.8982 EPtot = -2131579.4657 BOND = 20457.2640 ANGLE = 54446.9104 DIHED = 76305.3300 1-4 NB = 25128.8414 1-4 EEL = 340975.9164 VDWAALS = 230709.6494 EELEC = -2879603.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 82170.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644395.2880 EKtot = 487775.2534 EPtot = -2132170.5414 BOND = 20242.9059 ANGLE = 54465.7954 DIHED = 76343.9074 1-4 NB = 25272.0812 1-4 EEL = 341291.5825 VDWAALS = 230445.4393 EELEC = -2880232.2531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 82171.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644394.7173 EKtot = 487779.5330 EPtot = -2132174.2503 BOND = 20309.8519 ANGLE = 54240.3673 DIHED = 76373.7381 1-4 NB = 25234.2279 1-4 EEL = 341088.1161 VDWAALS = 232207.0501 EELEC = -2881627.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 82172.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644389.9413 EKtot = 488248.2684 EPtot = -2132638.2097 BOND = 20593.1886 ANGLE = 54331.6483 DIHED = 76289.0741 1-4 NB = 25137.6994 1-4 EEL = 341300.7732 VDWAALS = 232174.7776 EELEC = -2882465.3709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 82173.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644393.7397 EKtot = 487903.7548 EPtot = -2132297.4945 BOND = 20419.7195 ANGLE = 54406.3211 DIHED = 76331.0772 1-4 NB = 25216.9325 1-4 EEL = 341138.2387 VDWAALS = 231171.3439 EELEC = -2880981.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 82174.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644392.5395 EKtot = 488139.8972 EPtot = -2132532.4367 BOND = 20633.6492 ANGLE = 54261.0798 DIHED = 76187.9490 1-4 NB = 25376.3418 1-4 EEL = 341190.3887 VDWAALS = 231351.0230 EELEC = -2881532.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 82175.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644390.5251 EKtot = 487360.4076 EPtot = -2131750.9327 BOND = 20427.4877 ANGLE = 54457.9927 DIHED = 76028.4783 1-4 NB = 25237.1172 1-4 EEL = 341272.7715 VDWAALS = 229483.9343 EELEC = -2878658.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 82176.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644396.6514 EKtot = 488134.8013 EPtot = -2132531.4528 BOND = 20401.8228 ANGLE = 54477.3741 DIHED = 76218.1595 1-4 NB = 25287.2091 1-4 EEL = 341371.8207 VDWAALS = 230319.0145 EELEC = -2880606.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 82177.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644388.5189 EKtot = 487234.5640 EPtot = -2131623.0829 BOND = 20633.5129 ANGLE = 54213.0607 DIHED = 76110.8978 1-4 NB = 25248.5966 1-4 EEL = 341428.2305 VDWAALS = 230464.7218 EELEC = -2879722.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 82178.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644391.8024 EKtot = 488078.4450 EPtot = -2132470.2474 BOND = 20612.3736 ANGLE = 54419.4176 DIHED = 76300.0834 1-4 NB = 25088.3729 1-4 EEL = 341314.3078 VDWAALS = 231254.3046 EELEC = -2881459.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 82179.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644389.7127 EKtot = 487266.8397 EPtot = -2131656.5524 BOND = 20410.8643 ANGLE = 54300.9912 DIHED = 76360.7856 1-4 NB = 25324.1662 1-4 EEL = 341098.6099 VDWAALS = 231229.0782 EELEC = -2880381.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 82180.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644394.9611 EKtot = 487727.6247 EPtot = -2132122.5858 BOND = 20487.0736 ANGLE = 54275.5334 DIHED = 76278.7147 1-4 NB = 25171.8900 1-4 EEL = 341461.1835 VDWAALS = 230606.5969 EELEC = -2880403.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 82181.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644388.4811 EKtot = 487456.1195 EPtot = -2131844.6005 BOND = 20447.3656 ANGLE = 54322.8616 DIHED = 76375.3329 1-4 NB = 25250.7821 1-4 EEL = 341237.8715 VDWAALS = 230695.1875 EELEC = -2880174.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 82182.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644387.9987 EKtot = 487596.6870 EPtot = -2131984.6857 BOND = 20368.6220 ANGLE = 54533.5231 DIHED = 76329.6694 1-4 NB = 25183.7978 1-4 EEL = 341115.4630 VDWAALS = 231372.6402 EELEC = -2880888.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 82183.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644395.6886 EKtot = 487434.9822 EPtot = -2131830.6709 BOND = 20603.9091 ANGLE = 54210.1697 DIHED = 76109.7127 1-4 NB = 25337.1723 1-4 EEL = 341309.1509 VDWAALS = 231203.6635 EELEC = -2880604.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 82184.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644392.1025 EKtot = 487925.7561 EPtot = -2132317.8586 BOND = 20467.6926 ANGLE = 54295.7396 DIHED = 76362.5040 1-4 NB = 25221.5062 1-4 EEL = 341237.0595 VDWAALS = 230337.0868 EELEC = -2880239.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 82185.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644393.7165 EKtot = 487880.5171 EPtot = -2132274.2335 BOND = 20410.3507 ANGLE = 54606.0858 DIHED = 76353.7310 1-4 NB = 25290.0409 1-4 EEL = 341093.0001 VDWAALS = 230309.9796 EELEC = -2880337.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 82186.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644393.4274 EKtot = 487610.5314 EPtot = -2132003.9588 BOND = 20436.6856 ANGLE = 54452.3519 DIHED = 76221.8224 1-4 NB = 25251.8123 1-4 EEL = 341140.2642 VDWAALS = 230292.3764 EELEC = -2879799.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 82187.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644393.7905 EKtot = 487184.2272 EPtot = -2131578.0178 BOND = 20336.2983 ANGLE = 54323.8980 DIHED = 76200.8596 1-4 NB = 25278.2962 1-4 EEL = 341231.8709 VDWAALS = 229487.9973 EELEC = -2878437.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 82188.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644387.8904 EKtot = 487497.8783 EPtot = -2131885.7687 BOND = 20450.1489 ANGLE = 54088.9640 DIHED = 76341.3588 1-4 NB = 25272.8534 1-4 EEL = 341136.4886 VDWAALS = 230584.5267 EELEC = -2879760.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 82189.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644395.4143 EKtot = 488566.0596 EPtot = -2132961.4739 BOND = 20506.8467 ANGLE = 54400.3108 DIHED = 76392.7284 1-4 NB = 25226.6732 1-4 EEL = 341139.9031 VDWAALS = 229335.2569 EELEC = -2879963.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 82190.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644392.4575 EKtot = 488097.1975 EPtot = -2132489.6550 BOND = 20573.8226 ANGLE = 54215.4840 DIHED = 76312.8695 1-4 NB = 25205.8747 1-4 EEL = 341434.3844 VDWAALS = 230758.9273 EELEC = -2880991.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 82191.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644386.8184 EKtot = 487398.6906 EPtot = -2131785.5090 BOND = 20459.2215 ANGLE = 54394.9933 DIHED = 76247.7559 1-4 NB = 25277.4486 1-4 EEL = 341401.8087 VDWAALS = 229415.2975 EELEC = -2878982.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 82192.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644391.0995 EKtot = 488022.8531 EPtot = -2132413.9526 BOND = 20429.3876 ANGLE = 54264.1762 DIHED = 76037.8902 1-4 NB = 25336.6448 1-4 EEL = 341345.3936 VDWAALS = 230078.0150 EELEC = -2879905.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 82193.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644396.0943 EKtot = 487781.3326 EPtot = -2132177.4269 BOND = 20427.7056 ANGLE = 54138.1172 DIHED = 76346.1730 1-4 NB = 25192.7109 1-4 EEL = 341160.3468 VDWAALS = 230204.4693 EELEC = -2879646.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 82194.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644397.8529 EKtot = 488149.6296 EPtot = -2132547.4826 BOND = 20507.9760 ANGLE = 54289.3532 DIHED = 76162.2793 1-4 NB = 25303.9569 1-4 EEL = 341674.0558 VDWAALS = 231214.0167 EELEC = -2881699.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 82195.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644394.4529 EKtot = 487782.2144 EPtot = -2132176.6673 BOND = 20657.6083 ANGLE = 54392.1329 DIHED = 76194.3280 1-4 NB = 25296.0285 1-4 EEL = 341458.6774 VDWAALS = 230791.6788 EELEC = -2880967.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 82196.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644396.7197 EKtot = 487946.6785 EPtot = -2132343.3981 BOND = 20438.5541 ANGLE = 54468.1654 DIHED = 76215.4366 1-4 NB = 25277.6901 1-4 EEL = 341364.7700 VDWAALS = 230064.7921 EELEC = -2880172.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 82197.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644392.9443 EKtot = 487962.5447 EPtot = -2132355.4890 BOND = 20405.0301 ANGLE = 54180.0282 DIHED = 76269.3046 1-4 NB = 25164.6754 1-4 EEL = 341097.0369 VDWAALS = 231071.3360 EELEC = -2880542.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 82198.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644386.3718 EKtot = 487525.3069 EPtot = -2131911.6788 BOND = 20537.0574 ANGLE = 54624.9751 DIHED = 76232.7494 1-4 NB = 25191.2437 1-4 EEL = 340824.7979 VDWAALS = 229229.9607 EELEC = -2878552.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 82199.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644392.8394 EKtot = 487612.3367 EPtot = -2132005.1762 BOND = 20488.0002 ANGLE = 54450.0457 DIHED = 76282.1384 1-4 NB = 25252.6123 1-4 EEL = 341280.5867 VDWAALS = 230949.7947 EELEC = -2880708.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 82200.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644390.3175 EKtot = 487984.3458 EPtot = -2132374.6633 BOND = 20359.3106 ANGLE = 54645.1073 DIHED = 76396.8897 1-4 NB = 25373.5902 1-4 EEL = 341191.0613 VDWAALS = 231319.6878 EELEC = -2881660.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 82201.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644391.7681 EKtot = 487889.9564 EPtot = -2132281.7245 BOND = 20625.6902 ANGLE = 54572.9676 DIHED = 76323.9221 1-4 NB = 25234.9427 1-4 EEL = 341092.8458 VDWAALS = 229889.2676 EELEC = -2880021.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 82202.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644398.4423 EKtot = 487401.8970 EPtot = -2131800.3393 BOND = 20441.3454 ANGLE = 54447.6010 DIHED = 76155.8404 1-4 NB = 25313.6215 1-4 EEL = 341561.8279 VDWAALS = 229809.1789 EELEC = -2879529.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 82203.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644388.9866 EKtot = 487798.7635 EPtot = -2132187.7501 BOND = 20653.2163 ANGLE = 54356.2230 DIHED = 76285.8635 1-4 NB = 25244.1461 1-4 EEL = 341275.4401 VDWAALS = 230134.9133 EELEC = -2880137.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 82204.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644394.8870 EKtot = 487836.0800 EPtot = -2132230.9670 BOND = 20588.6255 ANGLE = 54430.4775 DIHED = 76202.5107 1-4 NB = 25260.0724 1-4 EEL = 341313.2907 VDWAALS = 230894.2307 EELEC = -2880920.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 82205.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644392.1141 EKtot = 487356.2411 EPtot = -2131748.3552 BOND = 20320.7091 ANGLE = 54363.3792 DIHED = 76260.3794 1-4 NB = 25278.8452 1-4 EEL = 341307.3871 VDWAALS = 231870.4673 EELEC = -2881149.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 82206.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644394.0823 EKtot = 487750.6778 EPtot = -2132144.7601 BOND = 20562.8859 ANGLE = 54315.3684 DIHED = 76332.4245 1-4 NB = 25328.0252 1-4 EEL = 341557.6182 VDWAALS = 230477.9860 EELEC = -2880719.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 82207.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644393.9164 EKtot = 488024.3499 EPtot = -2132418.2663 BOND = 20458.1754 ANGLE = 54340.2755 DIHED = 76299.5448 1-4 NB = 25270.7775 1-4 EEL = 341206.6526 VDWAALS = 229801.6821 EELEC = -2879795.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 82208.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644393.5351 EKtot = 488227.6519 EPtot = -2132621.1870 BOND = 20420.4156 ANGLE = 54550.9689 DIHED = 76469.2203 1-4 NB = 25446.5100 1-4 EEL = 341398.7515 VDWAALS = 231033.9211 EELEC = -2881940.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 82209.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644390.0734 EKtot = 487486.6616 EPtot = -2131876.7350 BOND = 20596.9429 ANGLE = 54383.2623 DIHED = 76304.3865 1-4 NB = 25286.4862 1-4 EEL = 341281.9510 VDWAALS = 229419.6594 EELEC = -2879149.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 82210.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644388.9690 EKtot = 488196.6502 EPtot = -2132585.6192 BOND = 20485.4556 ANGLE = 54508.2102 DIHED = 76271.2705 1-4 NB = 25405.4479 1-4 EEL = 341533.3322 VDWAALS = 232192.6719 EELEC = -2882982.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 82211.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644396.4451 EKtot = 488388.6435 EPtot = -2132785.0885 BOND = 20283.1382 ANGLE = 54493.3891 DIHED = 76135.9583 1-4 NB = 25342.6876 1-4 EEL = 341339.1096 VDWAALS = 230503.1129 EELEC = -2880882.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 82212.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644393.0471 EKtot = 487865.0431 EPtot = -2132258.0902 BOND = 20586.3707 ANGLE = 54497.3574 DIHED = 76217.6835 1-4 NB = 25165.6919 1-4 EEL = 341496.1452 VDWAALS = 230649.3047 EELEC = -2880870.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 82213.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644389.9115 EKtot = 488016.6768 EPtot = -2132406.5883 BOND = 20575.7173 ANGLE = 54184.4502 DIHED = 76084.4170 1-4 NB = 25241.6672 1-4 EEL = 341298.9907 VDWAALS = 230069.6194 EELEC = -2879861.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 82214.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644393.4861 EKtot = 487827.2859 EPtot = -2132220.7719 BOND = 20278.5952 ANGLE = 54404.9968 DIHED = 76137.4046 1-4 NB = 25326.1567 1-4 EEL = 341451.0906 VDWAALS = 231525.7766 EELEC = -2881344.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 82215.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644394.0920 EKtot = 487604.4933 EPtot = -2131998.5853 BOND = 20390.5582 ANGLE = 54183.4971 DIHED = 76173.1755 1-4 NB = 25293.1216 1-4 EEL = 341301.6156 VDWAALS = 229786.2645 EELEC = -2879126.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 82216.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644391.6327 EKtot = 487740.3349 EPtot = -2132131.9676 BOND = 20380.7927 ANGLE = 54447.6403 DIHED = 76150.4995 1-4 NB = 25271.7464 1-4 EEL = 341552.8508 VDWAALS = 230769.7804 EELEC = -2880705.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 82217.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644393.5174 EKtot = 487763.7343 EPtot = -2132157.2517 BOND = 20382.4317 ANGLE = 54282.0413 DIHED = 76386.8218 1-4 NB = 25329.9801 1-4 EEL = 341191.7291 VDWAALS = 230348.1203 EELEC = -2880078.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 82218.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644388.2127 EKtot = 487349.6266 EPtot = -2131737.8392 BOND = 20420.6041 ANGLE = 54695.5988 DIHED = 76231.7632 1-4 NB = 25309.1850 1-4 EEL = 341211.9697 VDWAALS = 229708.8715 EELEC = -2879315.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 82219.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644389.2593 EKtot = 487782.5304 EPtot = -2132171.7897 BOND = 20689.5299 ANGLE = 54498.0384 DIHED = 76279.7857 1-4 NB = 25281.8356 1-4 EEL = 341287.3489 VDWAALS = 229857.1819 EELEC = -2880065.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 82220.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644388.0447 EKtot = 487445.6353 EPtot = -2131833.6799 BOND = 20565.1477 ANGLE = 54616.7985 DIHED = 76296.0813 1-4 NB = 25197.7898 1-4 EEL = 341341.9633 VDWAALS = 231062.4883 EELEC = -2880913.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 82221.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644397.8571 EKtot = 487773.6506 EPtot = -2132171.5076 BOND = 20471.8450 ANGLE = 54483.9003 DIHED = 76357.5249 1-4 NB = 25312.0254 1-4 EEL = 341155.5860 VDWAALS = 230756.6406 EELEC = -2880709.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 82222.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644397.8781 EKtot = 487121.0955 EPtot = -2131518.9737 BOND = 20385.3453 ANGLE = 54629.5302 DIHED = 76353.8259 1-4 NB = 25307.9996 1-4 EEL = 341334.8715 VDWAALS = 230332.6245 EELEC = -2879863.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 82223.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644394.8160 EKtot = 487916.5453 EPtot = -2132311.3612 BOND = 20402.0685 ANGLE = 54438.0891 DIHED = 76242.6930 1-4 NB = 25236.4154 1-4 EEL = 341206.4310 VDWAALS = 231409.9054 EELEC = -2881246.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 82224.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644393.6877 EKtot = 488186.7489 EPtot = -2132580.4366 BOND = 20698.7657 ANGLE = 54106.9778 DIHED = 76300.4022 1-4 NB = 25390.3618 1-4 EEL = 341411.9496 VDWAALS = 230940.6633 EELEC = -2881429.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 82225.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644396.9458 EKtot = 488150.2777 EPtot = -2132547.2234 BOND = 20560.0006 ANGLE = 54049.7579 DIHED = 76295.6682 1-4 NB = 25380.5945 1-4 EEL = 341538.9382 VDWAALS = 231651.7105 EELEC = -2882023.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 82226.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644392.4915 EKtot = 487686.5585 EPtot = -2132079.0500 BOND = 20610.2327 ANGLE = 54377.9379 DIHED = 76313.4649 1-4 NB = 25313.0319 1-4 EEL = 341031.7992 VDWAALS = 230091.0211 EELEC = -2879816.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 82227.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644396.1373 EKtot = 487540.1655 EPtot = -2131936.3029 BOND = 20371.6294 ANGLE = 54293.7214 DIHED = 76374.8482 1-4 NB = 25252.1598 1-4 EEL = 341137.9911 VDWAALS = 230448.0656 EELEC = -2879814.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 82228.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644387.8028 EKtot = 487938.6119 EPtot = -2132326.4147 BOND = 20515.7021 ANGLE = 54233.1153 DIHED = 76411.2821 1-4 NB = 25306.4351 1-4 EEL = 341529.4553 VDWAALS = 230722.4911 EELEC = -2881044.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 82229.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644388.3592 EKtot = 487699.2856 EPtot = -2132087.6448 BOND = 20443.1229 ANGLE = 54493.4258 DIHED = 76413.9277 1-4 NB = 25256.1609 1-4 EEL = 341340.6422 VDWAALS = 230731.2692 EELEC = -2880766.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 82230.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644393.8521 EKtot = 487704.2235 EPtot = -2132098.0756 BOND = 20158.8413 ANGLE = 54409.4950 DIHED = 76243.8475 1-4 NB = 25278.7655 1-4 EEL = 341271.8742 VDWAALS = 229592.1470 EELEC = -2879053.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 82231.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644389.6515 EKtot = 487461.2558 EPtot = -2131850.9073 BOND = 20258.5783 ANGLE = 54405.5219 DIHED = 76438.3800 1-4 NB = 25318.8685 1-4 EEL = 341436.8723 VDWAALS = 231491.7921 EELEC = -2881200.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 82232.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644384.5530 EKtot = 487776.9327 EPtot = -2132161.4856 BOND = 20325.7830 ANGLE = 54210.5030 DIHED = 76384.9577 1-4 NB = 25366.2548 1-4 EEL = 341505.8636 VDWAALS = 231207.1619 EELEC = -2881162.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 82233.000 TEMP(K) = 318.11 PRESS = 0.0 Etot = -1644380.7751 EKtot = 486620.2889 EPtot = -2131001.0641 BOND = 20661.8423 ANGLE = 54549.3713 DIHED = 76171.7501 1-4 NB = 25231.0177 1-4 EEL = 341254.8779 VDWAALS = 231350.5528 EELEC = -2880220.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 82234.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644390.2899 EKtot = 487925.6837 EPtot = -2132315.9736 BOND = 20520.5681 ANGLE = 54141.6851 DIHED = 76153.8427 1-4 NB = 25291.3471 1-4 EEL = 341234.2110 VDWAALS = 230638.4449 EELEC = -2880296.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 82235.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644391.2309 EKtot = 488669.9251 EPtot = -2133061.1560 BOND = 20339.6116 ANGLE = 54187.2420 DIHED = 76278.1543 1-4 NB = 25213.4905 1-4 EEL = 341368.4788 VDWAALS = 230612.3120 EELEC = -2881060.4451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 82236.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644392.2421 EKtot = 487858.1968 EPtot = -2132250.4389 BOND = 20581.8738 ANGLE = 54239.2281 DIHED = 76171.5796 1-4 NB = 25308.5257 1-4 EEL = 341018.1491 VDWAALS = 230360.4060 EELEC = -2879930.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 82237.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644386.5243 EKtot = 487262.1408 EPtot = -2131648.6651 BOND = 20404.0271 ANGLE = 54365.4529 DIHED = 76341.1487 1-4 NB = 25363.6022 1-4 EEL = 341318.4701 VDWAALS = 230303.6455 EELEC = -2879745.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 82238.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644387.5159 EKtot = 487456.4872 EPtot = -2131844.0030 BOND = 20663.6753 ANGLE = 54026.9074 DIHED = 76316.8062 1-4 NB = 25270.6100 1-4 EEL = 341038.1582 VDWAALS = 231290.4079 EELEC = -2880450.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 82239.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644383.2820 EKtot = 487245.6631 EPtot = -2131628.9452 BOND = 20610.8222 ANGLE = 54157.6412 DIHED = 76266.9322 1-4 NB = 25262.8854 1-4 EEL = 341265.3712 VDWAALS = 228432.5849 EELEC = -2877625.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 82240.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644389.0459 EKtot = 487885.4148 EPtot = -2132274.4606 BOND = 20632.9651 ANGLE = 54195.3623 DIHED = 76214.0936 1-4 NB = 25311.6188 1-4 EEL = 341166.7178 VDWAALS = 229679.1651 EELEC = -2879474.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 82241.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644390.0767 EKtot = 488002.2997 EPtot = -2132392.3764 BOND = 20442.7864 ANGLE = 54302.2430 DIHED = 76296.1693 1-4 NB = 25349.4048 1-4 EEL = 341468.4172 VDWAALS = 231221.2362 EELEC = -2881472.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 82242.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644386.5493 EKtot = 487548.8293 EPtot = -2131935.3786 BOND = 20375.6424 ANGLE = 54255.3800 DIHED = 76399.6522 1-4 NB = 25245.6453 1-4 EEL = 341256.6063 VDWAALS = 229826.4319 EELEC = -2879294.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 82243.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644389.7799 EKtot = 488010.8147 EPtot = -2132400.5946 BOND = 20345.7292 ANGLE = 54396.5272 DIHED = 76188.2711 1-4 NB = 25340.5450 1-4 EEL = 341187.7405 VDWAALS = 231570.4372 EELEC = -2881429.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 82244.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644386.8027 EKtot = 487020.0469 EPtot = -2131406.8496 BOND = 20466.3906 ANGLE = 54432.4519 DIHED = 76148.0217 1-4 NB = 25254.1579 1-4 EEL = 341287.1163 VDWAALS = 230378.3861 EELEC = -2879373.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 82245.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644384.6991 EKtot = 488033.2727 EPtot = -2132417.9718 BOND = 20368.5043 ANGLE = 54460.6392 DIHED = 76307.8101 1-4 NB = 25304.1973 1-4 EEL = 341461.5367 VDWAALS = 230471.7322 EELEC = -2880792.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 82246.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644384.6011 EKtot = 487846.2377 EPtot = -2132230.8388 BOND = 20745.4100 ANGLE = 54461.8378 DIHED = 76121.5843 1-4 NB = 25287.2052 1-4 EEL = 341272.2935 VDWAALS = 231388.0691 EELEC = -2881507.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 82247.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644388.7670 EKtot = 488010.4102 EPtot = -2132399.1772 BOND = 20576.9251 ANGLE = 54149.5616 DIHED = 76321.7397 1-4 NB = 25224.2621 1-4 EEL = 341323.8339 VDWAALS = 231998.3376 EELEC = -2881993.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 82248.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644391.2436 EKtot = 487215.8737 EPtot = -2131607.1172 BOND = 20595.6760 ANGLE = 54187.2217 DIHED = 76380.6409 1-4 NB = 25283.5987 1-4 EEL = 341106.0510 VDWAALS = 229434.4908 EELEC = -2878594.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 82249.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644390.8008 EKtot = 487150.9018 EPtot = -2131541.7026 BOND = 20430.7276 ANGLE = 54093.9764 DIHED = 76353.8752 1-4 NB = 25343.9251 1-4 EEL = 341565.7537 VDWAALS = 229932.2652 EELEC = -2879262.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 82250.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644389.9648 EKtot = 488510.3562 EPtot = -2132900.3210 BOND = 20627.8688 ANGLE = 54597.1140 DIHED = 76345.6515 1-4 NB = 25213.6764 1-4 EEL = 341054.8218 VDWAALS = 230205.4124 EELEC = -2880944.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 82251.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644391.2517 EKtot = 488225.4687 EPtot = -2132616.7204 BOND = 20553.3794 ANGLE = 54086.5300 DIHED = 76344.4170 1-4 NB = 25338.8746 1-4 EEL = 341603.7707 VDWAALS = 231129.1381 EELEC = -2881672.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 82252.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644388.8514 EKtot = 488293.0064 EPtot = -2132681.8577 BOND = 20407.3450 ANGLE = 54121.3396 DIHED = 76366.6017 1-4 NB = 25286.4627 1-4 EEL = 341112.3109 VDWAALS = 230756.9826 EELEC = -2880732.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 82253.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644387.5520 EKtot = 488110.0240 EPtot = -2132497.5760 BOND = 20300.8765 ANGLE = 54571.1671 DIHED = 76219.2445 1-4 NB = 25234.3339 1-4 EEL = 341074.5516 VDWAALS = 231238.8153 EELEC = -2881136.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 82254.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644388.1047 EKtot = 488085.8819 EPtot = -2132473.9866 BOND = 20639.4673 ANGLE = 54221.0989 DIHED = 76244.4320 1-4 NB = 25282.3450 1-4 EEL = 341329.3809 VDWAALS = 232075.4494 EELEC = -2882266.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 82255.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644384.9286 EKtot = 487244.6425 EPtot = -2131629.5711 BOND = 20430.3701 ANGLE = 54479.4679 DIHED = 76135.5789 1-4 NB = 25325.0796 1-4 EEL = 341341.8040 VDWAALS = 229677.2642 EELEC = -2879019.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 82256.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644388.0302 EKtot = 488104.0479 EPtot = -2132492.0781 BOND = 20527.0841 ANGLE = 54291.8250 DIHED = 76257.7715 1-4 NB = 25183.8256 1-4 EEL = 341321.0055 VDWAALS = 232143.9054 EELEC = -2882217.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 82257.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644389.1616 EKtot = 487246.6483 EPtot = -2131635.8099 BOND = 20444.2911 ANGLE = 54371.2212 DIHED = 76268.7020 1-4 NB = 25325.2522 1-4 EEL = 341289.5669 VDWAALS = 231206.1021 EELEC = -2880540.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 82258.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644385.9985 EKtot = 487823.0709 EPtot = -2132209.0694 BOND = 20330.8700 ANGLE = 54505.9710 DIHED = 76137.3917 1-4 NB = 25339.9532 1-4 EEL = 341405.5188 VDWAALS = 230638.2832 EELEC = -2880567.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 82259.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644387.4135 EKtot = 487599.0650 EPtot = -2131986.4785 BOND = 20423.2719 ANGLE = 54668.6468 DIHED = 76360.5699 1-4 NB = 25307.6062 1-4 EEL = 341357.1623 VDWAALS = 231126.3514 EELEC = -2881230.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 82260.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644390.4039 EKtot = 488412.0942 EPtot = -2132802.4981 BOND = 20416.5669 ANGLE = 54347.3970 DIHED = 76107.1354 1-4 NB = 25326.0693 1-4 EEL = 341364.0832 VDWAALS = 230918.3706 EELEC = -2881282.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 82261.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644389.3698 EKtot = 488080.0580 EPtot = -2132469.4278 BOND = 20515.6024 ANGLE = 54167.3553 DIHED = 76200.9977 1-4 NB = 25370.1558 1-4 EEL = 341689.1021 VDWAALS = 231628.7354 EELEC = -2882041.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 82262.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644389.0355 EKtot = 488125.9160 EPtot = -2132514.9514 BOND = 20340.5220 ANGLE = 54253.1892 DIHED = 76237.1684 1-4 NB = 25465.8244 1-4 EEL = 341498.6984 VDWAALS = 231459.8342 EELEC = -2881770.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 82263.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644390.9822 EKtot = 488493.3754 EPtot = -2132884.3575 BOND = 20399.6766 ANGLE = 54490.8345 DIHED = 76282.5242 1-4 NB = 25289.6862 1-4 EEL = 341366.4095 VDWAALS = 231809.9972 EELEC = -2882523.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 82264.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644389.3620 EKtot = 488114.2004 EPtot = -2132503.5623 BOND = 20492.1031 ANGLE = 54266.2510 DIHED = 76393.8489 1-4 NB = 25131.9246 1-4 EEL = 341177.3202 VDWAALS = 230100.4411 EELEC = -2880065.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 82265.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644393.0246 EKtot = 486978.0472 EPtot = -2131371.0718 BOND = 20496.2233 ANGLE = 54269.4441 DIHED = 76379.1627 1-4 NB = 25235.1139 1-4 EEL = 341220.2992 VDWAALS = 231883.4896 EELEC = -2880854.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 82266.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644390.7007 EKtot = 487561.3992 EPtot = -2131952.0999 BOND = 20263.9053 ANGLE = 54385.4163 DIHED = 76402.6831 1-4 NB = 25290.8492 1-4 EEL = 341374.7609 VDWAALS = 230398.4547 EELEC = -2880068.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 82267.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644392.1626 EKtot = 488454.7027 EPtot = -2132846.8653 BOND = 20385.2731 ANGLE = 54490.4803 DIHED = 76255.1683 1-4 NB = 25125.2556 1-4 EEL = 341195.6538 VDWAALS = 230215.7736 EELEC = -2880514.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 82268.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644394.8463 EKtot = 488380.1852 EPtot = -2132775.0315 BOND = 20400.6151 ANGLE = 54217.1306 DIHED = 76369.4482 1-4 NB = 25188.4751 1-4 EEL = 341146.3625 VDWAALS = 230934.2042 EELEC = -2881031.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 82269.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644397.0533 EKtot = 488615.4777 EPtot = -2133012.5310 BOND = 20420.4789 ANGLE = 54399.2984 DIHED = 76232.7756 1-4 NB = 25245.8956 1-4 EEL = 341293.4356 VDWAALS = 231710.7191 EELEC = -2882315.1343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 82270.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644386.8173 EKtot = 487452.0206 EPtot = -2131838.8379 BOND = 20526.5752 ANGLE = 54603.6342 DIHED = 76358.8055 1-4 NB = 25308.9272 1-4 EEL = 341253.1008 VDWAALS = 229262.7499 EELEC = -2879152.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 82271.000 TEMP(K) = 318.04 PRESS = 0.0 Etot = -1644388.7018 EKtot = 486514.7330 EPtot = -2130903.4349 BOND = 20649.8828 ANGLE = 54523.5084 DIHED = 76363.8175 1-4 NB = 25293.5528 1-4 EEL = 341085.4003 VDWAALS = 230371.2180 EELEC = -2879190.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 82272.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644398.1657 EKtot = 488012.9854 EPtot = -2132411.1512 BOND = 20288.1543 ANGLE = 54335.7415 DIHED = 76207.5373 1-4 NB = 25423.6250 1-4 EEL = 341291.6607 VDWAALS = 231267.9259 EELEC = -2881225.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 82273.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644389.7318 EKtot = 488694.5569 EPtot = -2133084.2886 BOND = 20842.7359 ANGLE = 54173.2301 DIHED = 76245.3547 1-4 NB = 25319.7153 1-4 EEL = 341202.4121 VDWAALS = 230573.0449 EELEC = -2881440.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 82274.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644388.9479 EKtot = 488355.8764 EPtot = -2132744.8244 BOND = 20739.6074 ANGLE = 54399.2904 DIHED = 76260.5922 1-4 NB = 25119.9308 1-4 EEL = 341106.3593 VDWAALS = 230060.6117 EELEC = -2880431.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 82275.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644386.4961 EKtot = 488529.4735 EPtot = -2132915.9697 BOND = 20568.0605 ANGLE = 54581.5960 DIHED = 76137.8784 1-4 NB = 25250.9127 1-4 EEL = 341141.9994 VDWAALS = 231317.1414 EELEC = -2881913.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 82276.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644388.9596 EKtot = 487685.3830 EPtot = -2132074.3425 BOND = 20626.5062 ANGLE = 54510.0685 DIHED = 76214.3837 1-4 NB = 25332.0323 1-4 EEL = 341253.0653 VDWAALS = 230134.3507 EELEC = -2880144.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 82277.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644392.1395 EKtot = 487309.1193 EPtot = -2131701.2588 BOND = 20437.6960 ANGLE = 54560.2882 DIHED = 76234.5008 1-4 NB = 25193.2596 1-4 EEL = 341271.5498 VDWAALS = 229895.4241 EELEC = -2879293.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 82278.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644388.7325 EKtot = 487932.5576 EPtot = -2132321.2902 BOND = 20546.2877 ANGLE = 54330.4926 DIHED = 76286.2823 1-4 NB = 25287.9481 1-4 EEL = 341511.7761 VDWAALS = 230915.8458 EELEC = -2881199.9227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 82279.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644393.0905 EKtot = 487673.5199 EPtot = -2132066.6103 BOND = 20482.5906 ANGLE = 54195.2122 DIHED = 76040.4537 1-4 NB = 25311.9995 1-4 EEL = 341433.5917 VDWAALS = 230198.4567 EELEC = -2879728.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 82280.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644394.2174 EKtot = 487828.9892 EPtot = -2132223.2066 BOND = 20337.4449 ANGLE = 54586.6768 DIHED = 76424.4149 1-4 NB = 25258.8989 1-4 EEL = 341262.1457 VDWAALS = 231280.5572 EELEC = -2881373.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 82281.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644394.6866 EKtot = 488398.0364 EPtot = -2132792.7230 BOND = 20605.4530 ANGLE = 54501.7278 DIHED = 76036.1983 1-4 NB = 25263.0702 1-4 EEL = 341420.3339 VDWAALS = 231114.0191 EELEC = -2881733.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 82282.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644387.0038 EKtot = 487415.3896 EPtot = -2131802.3933 BOND = 20656.5521 ANGLE = 54556.5543 DIHED = 76071.7213 1-4 NB = 25334.5954 1-4 EEL = 341096.0183 VDWAALS = 230725.5060 EELEC = -2880243.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 82283.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644385.8905 EKtot = 487237.7454 EPtot = -2131623.6360 BOND = 20523.9408 ANGLE = 54678.7704 DIHED = 76357.8356 1-4 NB = 25301.4174 1-4 EEL = 341148.8497 VDWAALS = 231060.1403 EELEC = -2880694.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 82284.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644388.7307 EKtot = 487913.5365 EPtot = -2132302.2672 BOND = 20834.6035 ANGLE = 54373.4238 DIHED = 76164.2349 1-4 NB = 25282.6761 1-4 EEL = 341357.2185 VDWAALS = 230348.4380 EELEC = -2880662.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 82285.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644387.4529 EKtot = 487237.2162 EPtot = -2131624.6692 BOND = 20434.5319 ANGLE = 54720.5704 DIHED = 76312.1327 1-4 NB = 25078.5725 1-4 EEL = 341359.8387 VDWAALS = 230264.7125 EELEC = -2879795.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 82286.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644388.6503 EKtot = 487514.6751 EPtot = -2131903.3254 BOND = 20615.9636 ANGLE = 54439.5194 DIHED = 76249.5512 1-4 NB = 25081.4015 1-4 EEL = 341261.4264 VDWAALS = 230123.8313 EELEC = -2879675.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 82287.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644390.6688 EKtot = 488201.7613 EPtot = -2132592.4300 BOND = 20560.2752 ANGLE = 54239.3220 DIHED = 76227.0313 1-4 NB = 25223.5431 1-4 EEL = 341434.5375 VDWAALS = 230887.8572 EELEC = -2881164.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 82288.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644383.5930 EKtot = 487798.7683 EPtot = -2132182.3614 BOND = 20460.2354 ANGLE = 54538.2153 DIHED = 76240.1628 1-4 NB = 25146.8428 1-4 EEL = 341319.9323 VDWAALS = 231732.2124 EELEC = -2881619.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 82289.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644387.4496 EKtot = 487566.2283 EPtot = -2131953.6779 BOND = 20571.9126 ANGLE = 54269.5618 DIHED = 76131.1752 1-4 NB = 25466.5996 1-4 EEL = 341510.0946 VDWAALS = 229039.6605 EELEC = -2878942.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 82290.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644392.2537 EKtot = 487999.4018 EPtot = -2132391.6555 BOND = 20476.7843 ANGLE = 54403.7852 DIHED = 76334.0082 1-4 NB = 25266.3842 1-4 EEL = 341500.3774 VDWAALS = 230812.6110 EELEC = -2881185.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 82291.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644392.2199 EKtot = 488402.6275 EPtot = -2132794.8473 BOND = 20538.0441 ANGLE = 54076.8279 DIHED = 76182.9327 1-4 NB = 25411.4319 1-4 EEL = 341299.9537 VDWAALS = 231585.5914 EELEC = -2881889.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 82292.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644392.0787 EKtot = 487755.9512 EPtot = -2132148.0299 BOND = 20528.5783 ANGLE = 54596.7293 DIHED = 76342.9055 1-4 NB = 25301.4219 1-4 EEL = 341130.7896 VDWAALS = 230504.0853 EELEC = -2880552.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 82293.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644395.3527 EKtot = 488698.6614 EPtot = -2133094.0141 BOND = 20720.4949 ANGLE = 54240.9540 DIHED = 76354.4357 1-4 NB = 25343.3117 1-4 EEL = 341523.3406 VDWAALS = 231187.9491 EELEC = -2882464.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 82294.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644391.8510 EKtot = 488069.8021 EPtot = -2132461.6532 BOND = 20548.0343 ANGLE = 54581.3770 DIHED = 76178.6664 1-4 NB = 25277.1775 1-4 EEL = 341531.3824 VDWAALS = 230950.3157 EELEC = -2881528.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 82295.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644395.7226 EKtot = 487832.8077 EPtot = -2132228.5303 BOND = 20407.7997 ANGLE = 54652.1019 DIHED = 76265.2121 1-4 NB = 25240.5115 1-4 EEL = 341364.3345 VDWAALS = 231121.4352 EELEC = -2881279.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 82296.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644386.9625 EKtot = 488405.2330 EPtot = -2132792.1955 BOND = 20568.0478 ANGLE = 54603.3533 DIHED = 76431.0590 1-4 NB = 25368.7336 1-4 EEL = 341194.2468 VDWAALS = 231516.2012 EELEC = -2882473.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 82297.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644390.3071 EKtot = 487712.0289 EPtot = -2132102.3361 BOND = 20521.7707 ANGLE = 54588.0771 DIHED = 76264.8117 1-4 NB = 25232.3926 1-4 EEL = 341346.5285 VDWAALS = 230206.2617 EELEC = -2880262.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 82298.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644388.6942 EKtot = 487817.1497 EPtot = -2132205.8439 BOND = 20499.3861 ANGLE = 54591.2840 DIHED = 76034.1629 1-4 NB = 25295.2371 1-4 EEL = 341481.7116 VDWAALS = 229997.7834 EELEC = -2880105.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 82299.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644387.0657 EKtot = 488578.6261 EPtot = -2132965.6918 BOND = 20325.5487 ANGLE = 54468.5686 DIHED = 76342.4162 1-4 NB = 25340.8896 1-4 EEL = 341370.2525 VDWAALS = 230834.5405 EELEC = -2881647.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 82300.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644384.2016 EKtot = 487573.8070 EPtot = -2131958.0087 BOND = 20558.7240 ANGLE = 54457.6489 DIHED = 76328.4050 1-4 NB = 25243.9091 1-4 EEL = 341018.4528 VDWAALS = 230430.8554 EELEC = -2879996.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 82301.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644398.3516 EKtot = 488079.9834 EPtot = -2132478.3350 BOND = 20470.8464 ANGLE = 53952.1467 DIHED = 76373.3186 1-4 NB = 25283.3135 1-4 EEL = 341220.2397 VDWAALS = 230756.4842 EELEC = -2880534.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 82302.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644394.0765 EKtot = 487862.7244 EPtot = -2132256.8009 BOND = 20406.8057 ANGLE = 54499.2225 DIHED = 76229.0490 1-4 NB = 25226.4874 1-4 EEL = 341180.4235 VDWAALS = 229851.5793 EELEC = -2879650.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 82303.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644394.8931 EKtot = 488037.7973 EPtot = -2132432.6904 BOND = 20489.8760 ANGLE = 54245.1512 DIHED = 76239.1848 1-4 NB = 25232.2101 1-4 EEL = 341172.8875 VDWAALS = 230987.9621 EELEC = -2880799.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 82304.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644394.1711 EKtot = 487720.8983 EPtot = -2132115.0694 BOND = 20278.4870 ANGLE = 54148.1161 DIHED = 76354.1840 1-4 NB = 25329.3303 1-4 EEL = 341405.7179 VDWAALS = 229976.8936 EELEC = -2879607.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 82305.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644387.9793 EKtot = 487722.9853 EPtot = -2132110.9646 BOND = 20573.4325 ANGLE = 54516.9403 DIHED = 76267.5602 1-4 NB = 25289.3781 1-4 EEL = 341310.0578 VDWAALS = 230525.3511 EELEC = -2880593.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 82306.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644390.0658 EKtot = 487332.4714 EPtot = -2131722.5373 BOND = 20262.3955 ANGLE = 54483.3929 DIHED = 76375.9430 1-4 NB = 25397.7056 1-4 EEL = 341120.6452 VDWAALS = 230390.7041 EELEC = -2879753.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 82307.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644386.8395 EKtot = 487729.6881 EPtot = -2132116.5276 BOND = 20590.3886 ANGLE = 54376.0224 DIHED = 76304.6670 1-4 NB = 25326.3534 1-4 EEL = 341423.7070 VDWAALS = 230339.6861 EELEC = -2880477.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 82308.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644384.5529 EKtot = 488077.7537 EPtot = -2132462.3067 BOND = 20442.1126 ANGLE = 54258.8258 DIHED = 76220.2900 1-4 NB = 25386.0233 1-4 EEL = 341448.3018 VDWAALS = 230222.2473 EELEC = -2880440.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 82309.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644385.5528 EKtot = 487670.4761 EPtot = -2132056.0289 BOND = 20412.6670 ANGLE = 54456.4660 DIHED = 76230.0491 1-4 NB = 25262.5738 1-4 EEL = 341253.2176 VDWAALS = 229848.0062 EELEC = -2879519.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 82310.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644387.6483 EKtot = 487275.6816 EPtot = -2131663.3298 BOND = 20546.2640 ANGLE = 54278.8267 DIHED = 76346.3541 1-4 NB = 25224.9095 1-4 EEL = 341251.2558 VDWAALS = 230245.7613 EELEC = -2879556.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 82311.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644388.7712 EKtot = 488085.5332 EPtot = -2132474.3044 BOND = 20575.0061 ANGLE = 54284.6322 DIHED = 76310.5157 1-4 NB = 25272.8383 1-4 EEL = 341187.7436 VDWAALS = 230980.9436 EELEC = -2881085.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 82312.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644387.2696 EKtot = 488210.0695 EPtot = -2132597.3390 BOND = 20346.1884 ANGLE = 54422.0326 DIHED = 76245.2099 1-4 NB = 25325.2258 1-4 EEL = 341307.0729 VDWAALS = 230780.1419 EELEC = -2881023.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 82313.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644389.8237 EKtot = 488110.0478 EPtot = -2132499.8716 BOND = 20416.4650 ANGLE = 54383.6202 DIHED = 76329.0907 1-4 NB = 25379.6930 1-4 EEL = 341282.0123 VDWAALS = 231598.1312 EELEC = -2881888.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 82314.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644392.2739 EKtot = 487962.7602 EPtot = -2132355.0341 BOND = 20701.1901 ANGLE = 53978.6329 DIHED = 76150.5195 1-4 NB = 25180.5633 1-4 EEL = 341377.4109 VDWAALS = 232234.1392 EELEC = -2881977.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 82315.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644392.7889 EKtot = 487966.0415 EPtot = -2132358.8304 BOND = 20449.4333 ANGLE = 54381.9952 DIHED = 76273.1649 1-4 NB = 25289.1212 1-4 EEL = 341274.4925 VDWAALS = 229689.3870 EELEC = -2879716.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 82316.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644386.4784 EKtot = 487341.5217 EPtot = -2131728.0001 BOND = 20567.0955 ANGLE = 54051.1396 DIHED = 76272.7339 1-4 NB = 25332.6137 1-4 EEL = 341502.2910 VDWAALS = 231045.2741 EELEC = -2880499.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 82317.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644390.7927 EKtot = 488448.9862 EPtot = -2132839.7789 BOND = 20316.9352 ANGLE = 54550.8898 DIHED = 76297.0481 1-4 NB = 25266.6600 1-4 EEL = 341131.0172 VDWAALS = 231291.6378 EELEC = -2881693.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 82318.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644392.5783 EKtot = 487764.8132 EPtot = -2132157.3915 BOND = 20258.1357 ANGLE = 54155.1550 DIHED = 76285.0600 1-4 NB = 25381.4274 1-4 EEL = 341347.2818 VDWAALS = 230184.1360 EELEC = -2879768.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 82319.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644387.8035 EKtot = 487654.0995 EPtot = -2132041.9030 BOND = 20453.6828 ANGLE = 54451.0013 DIHED = 76404.1991 1-4 NB = 25247.3599 1-4 EEL = 341401.7262 VDWAALS = 230887.8931 EELEC = -2880887.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 82320.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644389.1336 EKtot = 488337.9718 EPtot = -2132727.1054 BOND = 20566.1208 ANGLE = 54334.4783 DIHED = 76355.3047 1-4 NB = 25252.3051 1-4 EEL = 341174.4050 VDWAALS = 230920.7585 EELEC = -2881330.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 82321.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644388.1765 EKtot = 488407.4825 EPtot = -2132795.6590 BOND = 20439.5368 ANGLE = 54433.1147 DIHED = 76343.4485 1-4 NB = 25271.9067 1-4 EEL = 341368.7658 VDWAALS = 231834.7447 EELEC = -2882487.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 82322.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644388.9671 EKtot = 488398.1560 EPtot = -2132787.1231 BOND = 20502.9348 ANGLE = 54311.3710 DIHED = 76443.4986 1-4 NB = 25255.4731 1-4 EEL = 341302.4635 VDWAALS = 230905.5729 EELEC = -2881508.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 82323.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644387.3410 EKtot = 488407.1304 EPtot = -2132794.4714 BOND = 20410.4850 ANGLE = 54414.4475 DIHED = 76263.1771 1-4 NB = 25366.5200 1-4 EEL = 341321.7615 VDWAALS = 232796.4716 EELEC = -2883367.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 82324.000 TEMP(K) = 318.10 PRESS = 0.0 Etot = -1644382.8211 EKtot = 486606.1912 EPtot = -2130989.0122 BOND = 20594.1249 ANGLE = 54515.5533 DIHED = 76151.2420 1-4 NB = 25299.9370 1-4 EEL = 341317.8913 VDWAALS = 230654.3514 EELEC = -2879522.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 82325.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644387.8861 EKtot = 488310.1807 EPtot = -2132698.0667 BOND = 20528.3794 ANGLE = 54318.3200 DIHED = 76241.6679 1-4 NB = 25224.4919 1-4 EEL = 341422.0964 VDWAALS = 231274.9586 EELEC = -2881707.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 82326.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644388.4586 EKtot = 487800.2958 EPtot = -2132188.7543 BOND = 20521.5359 ANGLE = 54671.7572 DIHED = 76214.3711 1-4 NB = 25308.8455 1-4 EEL = 341259.3551 VDWAALS = 229870.8481 EELEC = -2880035.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 82327.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644391.9859 EKtot = 488578.3360 EPtot = -2132970.3220 BOND = 20456.4826 ANGLE = 54421.6089 DIHED = 76242.8178 1-4 NB = 25396.8320 1-4 EEL = 341281.1853 VDWAALS = 231156.1929 EELEC = -2881925.4416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 82328.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644390.2185 EKtot = 487734.8931 EPtot = -2132125.1116 BOND = 20619.2452 ANGLE = 54294.0259 DIHED = 76446.2878 1-4 NB = 25225.4518 1-4 EEL = 341263.9222 VDWAALS = 231154.7700 EELEC = -2881128.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 82329.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644389.9390 EKtot = 488154.4204 EPtot = -2132544.3595 BOND = 20426.0851 ANGLE = 54148.4524 DIHED = 76168.3350 1-4 NB = 25266.6528 1-4 EEL = 341284.5386 VDWAALS = 229626.0833 EELEC = -2879464.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 82330.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644386.2793 EKtot = 488296.0266 EPtot = -2132682.3058 BOND = 20416.6111 ANGLE = 54052.7642 DIHED = 76186.3982 1-4 NB = 25402.5994 1-4 EEL = 341326.8439 VDWAALS = 230299.5931 EELEC = -2880367.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 82331.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644384.1445 EKtot = 487962.6712 EPtot = -2132346.8156 BOND = 20262.0935 ANGLE = 54203.6130 DIHED = 76314.0446 1-4 NB = 25291.6433 1-4 EEL = 341406.6208 VDWAALS = 229778.2900 EELEC = -2879603.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 82332.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644389.3426 EKtot = 488466.1410 EPtot = -2132855.4836 BOND = 20446.7763 ANGLE = 54023.9692 DIHED = 76387.1170 1-4 NB = 25282.7866 1-4 EEL = 341592.5402 VDWAALS = 230841.6120 EELEC = -2881430.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 82333.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644385.6743 EKtot = 488458.8074 EPtot = -2132844.4817 BOND = 20412.2860 ANGLE = 54108.5650 DIHED = 76092.2156 1-4 NB = 25374.4469 1-4 EEL = 341279.5821 VDWAALS = 230760.6300 EELEC = -2880872.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 82334.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644383.9502 EKtot = 487225.3255 EPtot = -2131609.2757 BOND = 20460.7046 ANGLE = 54372.5209 DIHED = 76485.1856 1-4 NB = 25283.7433 1-4 EEL = 341371.2169 VDWAALS = 229757.0302 EELEC = -2879339.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 82335.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644391.5736 EKtot = 487787.0461 EPtot = -2132178.6197 BOND = 20446.7645 ANGLE = 54015.9480 DIHED = 76221.9973 1-4 NB = 25248.5103 1-4 EEL = 341400.7505 VDWAALS = 231899.5962 EELEC = -2881412.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 82336.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644392.8093 EKtot = 487912.2674 EPtot = -2132305.0767 BOND = 20373.0643 ANGLE = 54166.0010 DIHED = 76304.6388 1-4 NB = 25281.8252 1-4 EEL = 341257.7904 VDWAALS = 230429.3992 EELEC = -2880117.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 82337.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644388.8168 EKtot = 487650.8711 EPtot = -2132039.6879 BOND = 20666.6959 ANGLE = 54495.6203 DIHED = 76117.2515 1-4 NB = 25347.4933 1-4 EEL = 341323.8932 VDWAALS = 230138.6995 EELEC = -2880129.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 82338.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644392.2213 EKtot = 488460.8011 EPtot = -2132853.0224 BOND = 20585.1695 ANGLE = 54544.1375 DIHED = 76176.7287 1-4 NB = 25199.0224 1-4 EEL = 341417.3215 VDWAALS = 230847.5552 EELEC = -2881622.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 82339.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644387.4318 EKtot = 487977.8211 EPtot = -2132365.2529 BOND = 20550.8827 ANGLE = 54343.6307 DIHED = 76287.4853 1-4 NB = 25367.3233 1-4 EEL = 341257.5254 VDWAALS = 230808.5063 EELEC = -2880980.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 82340.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644390.4787 EKtot = 488449.9566 EPtot = -2132840.4353 BOND = 20419.7370 ANGLE = 53997.0900 DIHED = 76183.6122 1-4 NB = 25173.6570 1-4 EEL = 341319.7761 VDWAALS = 230761.4393 EELEC = -2880695.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 82341.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644396.0358 EKtot = 487786.6991 EPtot = -2132182.7349 BOND = 20265.3569 ANGLE = 54169.1385 DIHED = 76249.6243 1-4 NB = 25353.3598 1-4 EEL = 341217.2414 VDWAALS = 230369.5600 EELEC = -2879807.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 82342.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644393.6714 EKtot = 487949.8313 EPtot = -2132343.5027 BOND = 20374.8647 ANGLE = 54155.0895 DIHED = 76083.0426 1-4 NB = 25308.4465 1-4 EEL = 341375.6589 VDWAALS = 230469.2771 EELEC = -2880109.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 82343.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644386.3165 EKtot = 487771.3086 EPtot = -2132157.6252 BOND = 20458.8093 ANGLE = 54377.0832 DIHED = 76374.5175 1-4 NB = 25230.3196 1-4 EEL = 341303.2878 VDWAALS = 230317.5655 EELEC = -2880219.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 82344.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644386.4514 EKtot = 487558.2115 EPtot = -2131944.6629 BOND = 20506.4873 ANGLE = 54528.3390 DIHED = 76338.1504 1-4 NB = 25286.8481 1-4 EEL = 341138.9343 VDWAALS = 229627.6375 EELEC = -2879371.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 82345.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644390.4491 EKtot = 487617.7689 EPtot = -2132008.2180 BOND = 20344.5984 ANGLE = 54438.6967 DIHED = 76275.4744 1-4 NB = 25247.3551 1-4 EEL = 341109.9739 VDWAALS = 229944.4552 EELEC = -2879368.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 82346.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644388.2196 EKtot = 487164.1962 EPtot = -2131552.4158 BOND = 20562.7273 ANGLE = 54080.4812 DIHED = 76272.3263 1-4 NB = 25233.6923 1-4 EEL = 341442.1404 VDWAALS = 229284.7625 EELEC = -2878428.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 82347.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644387.7236 EKtot = 487876.0340 EPtot = -2132263.7577 BOND = 20666.4359 ANGLE = 54301.1074 DIHED = 76378.8268 1-4 NB = 25293.1454 1-4 EEL = 340872.7957 VDWAALS = 231001.3384 EELEC = -2880777.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 82348.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644387.5527 EKtot = 487434.9424 EPtot = -2131822.4951 BOND = 20505.8221 ANGLE = 54147.7225 DIHED = 76346.0269 1-4 NB = 25385.4872 1-4 EEL = 341342.8441 VDWAALS = 229018.5179 EELEC = -2878568.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 82349.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644388.2758 EKtot = 487760.3598 EPtot = -2132148.6356 BOND = 20442.5984 ANGLE = 54532.6457 DIHED = 76265.8341 1-4 NB = 25332.4734 1-4 EEL = 341143.3328 VDWAALS = 230943.9634 EELEC = -2880809.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 82350.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644383.7700 EKtot = 487509.7550 EPtot = -2131893.5250 BOND = 20405.6402 ANGLE = 54237.6620 DIHED = 76325.4361 1-4 NB = 25340.5964 1-4 EEL = 341334.1601 VDWAALS = 230597.7960 EELEC = -2880134.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 82351.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644390.4881 EKtot = 488287.7220 EPtot = -2132678.2101 BOND = 20542.0440 ANGLE = 54087.1458 DIHED = 76328.3430 1-4 NB = 25252.4750 1-4 EEL = 341064.1704 VDWAALS = 230756.6882 EELEC = -2880709.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 82352.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644385.8585 EKtot = 487779.5707 EPtot = -2132165.4293 BOND = 20535.1559 ANGLE = 53987.9469 DIHED = 76204.4076 1-4 NB = 25285.8843 1-4 EEL = 341297.9956 VDWAALS = 230695.0343 EELEC = -2880171.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 82353.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644383.0072 EKtot = 487542.4454 EPtot = -2131925.4526 BOND = 20480.5951 ANGLE = 54351.0388 DIHED = 76255.0902 1-4 NB = 25277.4903 1-4 EEL = 341213.6599 VDWAALS = 230504.6073 EELEC = -2880007.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 82354.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644384.6202 EKtot = 487549.7129 EPtot = -2131934.3331 BOND = 20419.2722 ANGLE = 54177.0224 DIHED = 76302.9797 1-4 NB = 25378.9783 1-4 EEL = 341068.1981 VDWAALS = 231271.7787 EELEC = -2880552.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 82355.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644384.6989 EKtot = 487687.2816 EPtot = -2132071.9806 BOND = 20604.8380 ANGLE = 54229.9115 DIHED = 76235.9305 1-4 NB = 25319.2829 1-4 EEL = 341087.6311 VDWAALS = 230281.8970 EELEC = -2879831.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 82356.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644389.7050 EKtot = 487896.1716 EPtot = -2132285.8766 BOND = 20560.7900 ANGLE = 54334.7900 DIHED = 76205.7276 1-4 NB = 25175.0869 1-4 EEL = 340943.1116 VDWAALS = 231449.3322 EELEC = -2880954.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 82357.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644386.0892 EKtot = 487927.5803 EPtot = -2132313.6695 BOND = 20294.9758 ANGLE = 54198.9789 DIHED = 76400.4316 1-4 NB = 25335.0827 1-4 EEL = 341252.1966 VDWAALS = 230825.5991 EELEC = -2880620.9342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 82358.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644392.9640 EKtot = 488728.3413 EPtot = -2133121.3052 BOND = 20416.9672 ANGLE = 54187.7563 DIHED = 76192.1288 1-4 NB = 25156.4281 1-4 EEL = 341028.4812 VDWAALS = 230551.8922 EELEC = -2880654.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 82359.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644384.9197 EKtot = 486797.2884 EPtot = -2131182.2081 BOND = 20378.6143 ANGLE = 54191.3701 DIHED = 76223.8544 1-4 NB = 25332.7340 1-4 EEL = 341355.8314 VDWAALS = 229662.7363 EELEC = -2878327.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 82360.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644386.5834 EKtot = 487805.2197 EPtot = -2132191.8031 BOND = 20453.7007 ANGLE = 54399.6283 DIHED = 76046.7634 1-4 NB = 25163.0879 1-4 EEL = 341020.9073 VDWAALS = 229460.5343 EELEC = -2878736.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 82361.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644388.8141 EKtot = 488118.4146 EPtot = -2132507.2287 BOND = 20319.3264 ANGLE = 54364.1672 DIHED = 76350.5581 1-4 NB = 25347.8121 1-4 EEL = 341465.5623 VDWAALS = 231409.2292 EELEC = -2881763.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 82362.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644392.3750 EKtot = 487381.3633 EPtot = -2131773.7383 BOND = 20449.2666 ANGLE = 54426.7897 DIHED = 76217.2649 1-4 NB = 25284.8109 1-4 EEL = 341173.7698 VDWAALS = 230309.3210 EELEC = -2879634.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 82363.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644390.4936 EKtot = 487430.3845 EPtot = -2131820.8781 BOND = 20515.4658 ANGLE = 54170.8785 DIHED = 76277.9220 1-4 NB = 25276.8839 1-4 EEL = 341344.7530 VDWAALS = 230350.1394 EELEC = -2879756.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 82364.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644390.4916 EKtot = 487945.4020 EPtot = -2132335.8936 BOND = 20512.1559 ANGLE = 54225.7695 DIHED = 76203.2340 1-4 NB = 25219.8681 1-4 EEL = 341508.5941 VDWAALS = 229844.5236 EELEC = -2879850.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 82365.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644386.9737 EKtot = 487224.0850 EPtot = -2131611.0587 BOND = 20539.1709 ANGLE = 54442.7906 DIHED = 76309.9887 1-4 NB = 25302.7024 1-4 EEL = 341475.9025 VDWAALS = 231369.4215 EELEC = -2881051.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 82366.000 TEMP(K) = 319.94 PRESS = 0.0 Etot = -1644391.3765 EKtot = 489426.7963 EPtot = -2133818.1728 BOND = 20272.8768 ANGLE = 54428.3466 DIHED = 76201.4439 1-4 NB = 25312.0636 1-4 EEL = 341114.7790 VDWAALS = 231202.8811 EELEC = -2882350.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 82367.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644386.4628 EKtot = 488081.7711 EPtot = -2132468.2339 BOND = 20504.5448 ANGLE = 54377.7272 DIHED = 76370.5813 1-4 NB = 25256.1875 1-4 EEL = 341117.0792 VDWAALS = 229970.1229 EELEC = -2880064.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 82368.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644391.2943 EKtot = 487947.7568 EPtot = -2132339.0511 BOND = 20352.7955 ANGLE = 54581.2452 DIHED = 76249.0910 1-4 NB = 25201.0083 1-4 EEL = 341053.1271 VDWAALS = 230872.2357 EELEC = -2880648.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 82369.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644389.7357 EKtot = 488029.0621 EPtot = -2132418.7978 BOND = 20257.9560 ANGLE = 54333.4749 DIHED = 76281.5276 1-4 NB = 25232.9605 1-4 EEL = 341049.1491 VDWAALS = 230271.0704 EELEC = -2879844.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 82370.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644386.2369 EKtot = 488031.2133 EPtot = -2132417.4502 BOND = 20617.5515 ANGLE = 54272.3335 DIHED = 76210.8260 1-4 NB = 25325.0353 1-4 EEL = 341176.6055 VDWAALS = 231678.9689 EELEC = -2881698.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 82371.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644389.6939 EKtot = 487393.4734 EPtot = -2131783.1673 BOND = 20565.3589 ANGLE = 54337.9857 DIHED = 76141.1269 1-4 NB = 25243.0403 1-4 EEL = 341412.6898 VDWAALS = 230770.3486 EELEC = -2880253.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 82372.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644389.4609 EKtot = 488338.6443 EPtot = -2132728.1052 BOND = 20304.8958 ANGLE = 54280.9200 DIHED = 76237.1894 1-4 NB = 25305.8383 1-4 EEL = 341556.2441 VDWAALS = 231258.2525 EELEC = -2881671.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 82373.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644386.2572 EKtot = 487950.3577 EPtot = -2132336.6149 BOND = 20600.3587 ANGLE = 54309.8760 DIHED = 76234.0761 1-4 NB = 25329.0622 1-4 EEL = 341264.2099 VDWAALS = 231009.9363 EELEC = -2881084.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 82374.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644382.3027 EKtot = 488347.1949 EPtot = -2132729.4975 BOND = 20574.0059 ANGLE = 54505.8269 DIHED = 76113.6909 1-4 NB = 25258.8812 1-4 EEL = 341234.3756 VDWAALS = 231124.5954 EELEC = -2881540.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 82375.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644386.0280 EKtot = 487588.2703 EPtot = -2131974.2983 BOND = 20593.5408 ANGLE = 54468.5026 DIHED = 76236.1296 1-4 NB = 25298.2568 1-4 EEL = 341139.9358 VDWAALS = 230230.8039 EELEC = -2879941.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 82376.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644386.7611 EKtot = 487569.9835 EPtot = -2131956.7446 BOND = 20572.2986 ANGLE = 54048.8138 DIHED = 76291.5556 1-4 NB = 25263.6127 1-4 EEL = 341454.7606 VDWAALS = 229970.4903 EELEC = -2879558.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 82377.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644385.4252 EKtot = 487221.0551 EPtot = -2131606.4804 BOND = 20497.4374 ANGLE = 54493.9194 DIHED = 76394.7768 1-4 NB = 25311.7813 1-4 EEL = 341167.4055 VDWAALS = 230155.0570 EELEC = -2879626.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 82378.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644387.9798 EKtot = 487832.5013 EPtot = -2132220.4811 BOND = 20333.2973 ANGLE = 54240.9463 DIHED = 76240.9902 1-4 NB = 25349.0695 1-4 EEL = 341355.2585 VDWAALS = 229469.1422 EELEC = -2879209.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 82379.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644381.9113 EKtot = 487809.9012 EPtot = -2132191.8125 BOND = 20448.3323 ANGLE = 54600.5639 DIHED = 76201.4022 1-4 NB = 25134.3835 1-4 EEL = 341055.3071 VDWAALS = 231084.3474 EELEC = -2880716.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 82380.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644389.7981 EKtot = 488140.8149 EPtot = -2132530.6130 BOND = 20454.9148 ANGLE = 54312.8175 DIHED = 76364.4880 1-4 NB = 25261.0545 1-4 EEL = 341113.4185 VDWAALS = 230567.6741 EELEC = -2880604.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 82381.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644387.3772 EKtot = 487916.5420 EPtot = -2132303.9191 BOND = 20341.6313 ANGLE = 54410.4347 DIHED = 76362.3488 1-4 NB = 25365.2707 1-4 EEL = 341268.0129 VDWAALS = 230123.0057 EELEC = -2880174.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 82382.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644389.1487 EKtot = 487340.0543 EPtot = -2131729.2030 BOND = 20392.2494 ANGLE = 54659.5388 DIHED = 76191.8013 1-4 NB = 25297.6271 1-4 EEL = 341501.2358 VDWAALS = 230137.7025 EELEC = -2879909.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 82383.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644385.6104 EKtot = 487332.4692 EPtot = -2131718.0796 BOND = 20516.5996 ANGLE = 54610.8085 DIHED = 76355.1307 1-4 NB = 25349.4618 1-4 EEL = 341518.5758 VDWAALS = 231011.8422 EELEC = -2881080.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 82384.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644392.4282 EKtot = 488463.0640 EPtot = -2132855.4923 BOND = 20665.2779 ANGLE = 54437.6219 DIHED = 76230.5607 1-4 NB = 25357.9854 1-4 EEL = 341175.8283 VDWAALS = 230063.9304 EELEC = -2880786.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 82385.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644391.7672 EKtot = 488046.5987 EPtot = -2132438.3659 BOND = 20469.1152 ANGLE = 54476.3376 DIHED = 76365.1966 1-4 NB = 25295.6318 1-4 EEL = 341256.3484 VDWAALS = 231032.1100 EELEC = -2881333.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 82386.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644387.2818 EKtot = 488478.9413 EPtot = -2132866.2232 BOND = 20445.5975 ANGLE = 54539.2634 DIHED = 76327.2954 1-4 NB = 25116.9267 1-4 EEL = 341173.6948 VDWAALS = 229965.3392 EELEC = -2880434.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 82387.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644386.7606 EKtot = 487585.9201 EPtot = -2131972.6807 BOND = 20651.8312 ANGLE = 54346.2181 DIHED = 76406.1660 1-4 NB = 25276.5006 1-4 EEL = 341317.5543 VDWAALS = 230037.9082 EELEC = -2880008.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 82388.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644382.5988 EKtot = 487575.0109 EPtot = -2131957.6097 BOND = 20530.7399 ANGLE = 54321.3384 DIHED = 76296.5070 1-4 NB = 25294.3671 1-4 EEL = 341305.9022 VDWAALS = 229739.2616 EELEC = -2879445.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 82389.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644387.1960 EKtot = 488110.4470 EPtot = -2132497.6430 BOND = 20495.7197 ANGLE = 54331.8372 DIHED = 76280.0127 1-4 NB = 25262.9622 1-4 EEL = 341139.8656 VDWAALS = 231386.9898 EELEC = -2881395.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 82390.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644386.8421 EKtot = 487328.6380 EPtot = -2131715.4801 BOND = 20362.1911 ANGLE = 54524.5586 DIHED = 76255.5840 1-4 NB = 25387.7644 1-4 EEL = 341659.9690 VDWAALS = 229518.2147 EELEC = -2879423.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 82391.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644388.0736 EKtot = 487563.3566 EPtot = -2131951.4302 BOND = 20315.8803 ANGLE = 54502.1231 DIHED = 76309.5054 1-4 NB = 25340.9688 1-4 EEL = 341352.7893 VDWAALS = 231261.1281 EELEC = -2881033.8252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 82392.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644392.7818 EKtot = 488284.7194 EPtot = -2132677.5013 BOND = 20377.3486 ANGLE = 54080.3273 DIHED = 76389.1728 1-4 NB = 25338.9356 1-4 EEL = 341178.4442 VDWAALS = 230642.6301 EELEC = -2880684.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 82393.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644391.0296 EKtot = 487899.5793 EPtot = -2132290.6089 BOND = 20481.7169 ANGLE = 54279.9065 DIHED = 76233.2402 1-4 NB = 25248.4018 1-4 EEL = 341494.7293 VDWAALS = 230871.4464 EELEC = -2880900.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 82394.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644385.3701 EKtot = 486731.7881 EPtot = -2131117.1582 BOND = 20452.9933 ANGLE = 54458.7878 DIHED = 76345.8298 1-4 NB = 25265.1386 1-4 EEL = 341161.9051 VDWAALS = 231028.8534 EELEC = -2879830.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 82395.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644389.7423 EKtot = 488023.9268 EPtot = -2132413.6691 BOND = 20313.8217 ANGLE = 54346.2275 DIHED = 76292.9612 1-4 NB = 25229.1651 1-4 EEL = 341423.0215 VDWAALS = 230929.1156 EELEC = -2880947.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 82396.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644382.3427 EKtot = 488399.5245 EPtot = -2132781.8672 BOND = 20521.9845 ANGLE = 54646.1646 DIHED = 76159.0149 1-4 NB = 25233.5643 1-4 EEL = 341033.0619 VDWAALS = 230658.8990 EELEC = -2881034.5564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 82397.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644379.8763 EKtot = 488288.9562 EPtot = -2132668.8326 BOND = 20534.8297 ANGLE = 54255.8761 DIHED = 76340.4276 1-4 NB = 25360.0231 1-4 EEL = 341548.6413 VDWAALS = 230607.7350 EELEC = -2881316.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 82398.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644383.5916 EKtot = 487985.0397 EPtot = -2132368.6313 BOND = 20319.7153 ANGLE = 54466.0426 DIHED = 76314.8335 1-4 NB = 25382.4319 1-4 EEL = 341404.1315 VDWAALS = 230858.2882 EELEC = -2881114.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 82399.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644379.0575 EKtot = 487244.4872 EPtot = -2131623.5446 BOND = 20556.0224 ANGLE = 54295.0810 DIHED = 76282.6285 1-4 NB = 25208.5257 1-4 EEL = 341387.1262 VDWAALS = 229840.6716 EELEC = -2879193.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 82400.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644379.4828 EKtot = 487564.3628 EPtot = -2131943.8456 BOND = 20354.9040 ANGLE = 54605.5080 DIHED = 76310.1305 1-4 NB = 25406.0042 1-4 EEL = 341300.2970 VDWAALS = 230932.6023 EELEC = -2880853.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 82400.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644391.8159 EKtot = 487839.4896 EPtot = -2132231.3055 BOND = 20469.1940 ANGLE = 54333.2218 DIHED = 76272.8646 1-4 NB = 25278.5909 1-4 EEL = 341307.5137 VDWAALS = 230573.1727 EELEC = -2880465.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 82400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.2528 EKtot = 438.5038 EPtot = 439.4530 BOND = 113.2383 ANGLE = 177.6181 DIHED = 93.3347 1-4 NB = 68.7221 1-4 EEL = 156.4882 VDWAALS = 711.5769 EELEC = 914.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.3266 Ewald error estimate: 0.1795E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10706.86 23.93 | Nonbond 31951.23 71.40 | Bond 12.10 0.03 | Angle 93.65 0.21 | Dihedral 387.89 0.87 | Shake 812.31 1.82 | RunMD 786.34 1.76 | Other 0.61 0.00 | ------------------------------ | Total 44751.00 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.93 9.28 | Build List 1408.38 3.15 | --------------------------------- | Total 5562.31 12.43 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16445.55 36.75 | Exclude Masked 475.08 1.06 | Other 1470.19 3.29 | --------------------------------- | Total 18390.81 41.10 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 504.00 1.13 | Grid Charges 544.92 1.22 | Scalar Sum 1982.12 4.43 | Gradient Sum 944.47 2.11 | FFT 3798.54 8.49 | --------------------------------- | Total 7774.05 17.37 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.49 0.47 | Image Reassign 14.60 0.03 | FFT Reassign 0.59 0.00 | ------------------------------------ | Total 223.68 0.50 | Master Setup CPU time: 5.92 seconds | Master NonSetup CPU time: 46789.07 seconds | Master Total CPU time: 46794.99 seconds 13.00 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46876 seconds | Master Total wall time: 46883 seconds 13.02 hours