------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/21/2009 at 04:24:56 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod65.out | INPCRD: 116_1XCK_apo_temp350_prod64.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod65.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod65.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 = 83100.000 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) = 83101.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526653.9375 EKtot = 532938.1118 EPtot = -2059592.0493 BOND = 21983.8996 ANGLE = 58605.3839 DIHED = 77218.6321 1-4 NB = 25735.9404 1-4 EEL = 340763.9885 VDWAALS = 218154.3854 EELEC = -2802054.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 83102.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526667.0601 EKtot = 532825.5864 EPtot = -2059492.6465 BOND = 22076.2253 ANGLE = 58395.5626 DIHED = 77320.4003 1-4 NB = 25743.4153 1-4 EEL = 340881.0636 VDWAALS = 217505.4447 EELEC = -2801414.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 83103.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526662.0546 EKtot = 532877.8144 EPtot = -2059539.8689 BOND = 21810.4488 ANGLE = 58878.7993 DIHED = 77486.0045 1-4 NB = 25626.9242 1-4 EEL = 340777.9086 VDWAALS = 217850.5043 EELEC = -2801970.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 83104.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526663.9225 EKtot = 533632.5816 EPtot = -2060296.5041 BOND = 22092.5235 ANGLE = 58161.8626 DIHED = 77344.1510 1-4 NB = 25707.6723 1-4 EEL = 340658.9000 VDWAALS = 217067.0049 EELEC = -2801328.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 83105.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526660.2219 EKtot = 532730.3496 EPtot = -2059390.5715 BOND = 21907.8773 ANGLE = 58517.7089 DIHED = 77297.6570 1-4 NB = 25684.4114 1-4 EEL = 341037.3650 VDWAALS = 216523.9246 EELEC = -2800359.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 83106.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526661.2912 EKtot = 532774.5675 EPtot = -2059435.8587 BOND = 22075.8700 ANGLE = 58635.7075 DIHED = 77300.1466 1-4 NB = 25694.2063 1-4 EEL = 341173.2113 VDWAALS = 217848.5128 EELEC = -2802163.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 83107.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526653.6298 EKtot = 532501.5757 EPtot = -2059155.2055 BOND = 22206.3364 ANGLE = 58631.1519 DIHED = 77343.2375 1-4 NB = 25712.4612 1-4 EEL = 341084.9710 VDWAALS = 216058.0279 EELEC = -2800191.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 83108.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526656.2348 EKtot = 532150.2985 EPtot = -2058806.5333 BOND = 22198.7029 ANGLE = 58515.1582 DIHED = 77560.4493 1-4 NB = 25593.3860 1-4 EEL = 340500.7197 VDWAALS = 216200.2764 EELEC = -2799375.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 83109.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526657.7669 EKtot = 533046.5201 EPtot = -2059704.2870 BOND = 21893.9858 ANGLE = 58678.8291 DIHED = 77316.6156 1-4 NB = 25657.8428 1-4 EEL = 340823.4787 VDWAALS = 219211.3894 EELEC = -2803286.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 83110.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526652.2512 EKtot = 532505.6894 EPtot = -2059157.9406 BOND = 22064.1456 ANGLE = 58496.9914 DIHED = 77193.8750 1-4 NB = 25709.6245 1-4 EEL = 341056.4342 VDWAALS = 218011.7731 EELEC = -2801690.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 83111.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526660.9695 EKtot = 533159.0982 EPtot = -2059820.0677 BOND = 22024.0206 ANGLE = 58555.7222 DIHED = 77381.5403 1-4 NB = 25612.3744 1-4 EEL = 340968.3672 VDWAALS = 218155.4579 EELEC = -2802517.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 83112.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526657.5916 EKtot = 533521.3121 EPtot = -2060178.9036 BOND = 22129.1268 ANGLE = 58358.2163 DIHED = 77301.2398 1-4 NB = 25664.9085 1-4 EEL = 341097.1590 VDWAALS = 216594.8335 EELEC = -2801324.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 83113.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526656.2432 EKtot = 532848.6635 EPtot = -2059504.9067 BOND = 22206.1515 ANGLE = 58430.4383 DIHED = 77538.3641 1-4 NB = 25656.3073 1-4 EEL = 340969.3408 VDWAALS = 216617.0080 EELEC = -2800922.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 83114.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526657.4198 EKtot = 532655.8586 EPtot = -2059313.2784 BOND = 22224.4220 ANGLE = 58488.4926 DIHED = 77250.3057 1-4 NB = 25708.3693 1-4 EEL = 341049.3491 VDWAALS = 217106.9064 EELEC = -2801141.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 83115.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526663.0630 EKtot = 533669.6373 EPtot = -2060332.7003 BOND = 21887.3509 ANGLE = 58529.2964 DIHED = 77342.7442 1-4 NB = 25602.7548 1-4 EEL = 340903.7882 VDWAALS = 217229.9339 EELEC = -2801828.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 83116.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526658.4926 EKtot = 532819.9820 EPtot = -2059478.4747 BOND = 22193.9698 ANGLE = 58768.6748 DIHED = 77350.4072 1-4 NB = 25609.3645 1-4 EEL = 340894.2614 VDWAALS = 217751.7883 EELEC = -2802046.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 83117.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526658.1492 EKtot = 533316.9973 EPtot = -2059975.1465 BOND = 21928.4481 ANGLE = 58714.2429 DIHED = 77422.8189 1-4 NB = 25716.2562 1-4 EEL = 340999.2052 VDWAALS = 218736.9824 EELEC = -2803493.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 83118.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526666.8954 EKtot = 533303.6404 EPtot = -2059970.5358 BOND = 21783.0600 ANGLE = 58084.6934 DIHED = 77534.7892 1-4 NB = 25802.1539 1-4 EEL = 341012.7512 VDWAALS = 217181.6331 EELEC = -2801369.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 83119.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526659.7079 EKtot = 533111.9320 EPtot = -2059771.6400 BOND = 21972.5582 ANGLE = 58577.7644 DIHED = 77435.6195 1-4 NB = 25730.5138 1-4 EEL = 341208.6813 VDWAALS = 217110.5873 EELEC = -2801807.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 83120.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526654.8228 EKtot = 532786.8378 EPtot = -2059441.6606 BOND = 22027.9523 ANGLE = 58583.7654 DIHED = 77577.2624 1-4 NB = 25642.2409 1-4 EEL = 340998.0717 VDWAALS = 216951.5426 EELEC = -2801222.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 83121.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526651.3060 EKtot = 532528.3632 EPtot = -2059179.6692 BOND = 22220.4620 ANGLE = 58554.4580 DIHED = 77520.0661 1-4 NB = 25658.0525 1-4 EEL = 340795.0628 VDWAALS = 218415.8684 EELEC = -2802343.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 83122.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526656.5514 EKtot = 533329.0776 EPtot = -2059985.6290 BOND = 22107.8406 ANGLE = 58530.5369 DIHED = 77300.5569 1-4 NB = 25610.3947 1-4 EEL = 341057.0914 VDWAALS = 217237.1659 EELEC = -2801829.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 83123.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526659.8651 EKtot = 533220.2202 EPtot = -2059880.0853 BOND = 21937.2861 ANGLE = 58400.5726 DIHED = 77246.6324 1-4 NB = 25837.9293 1-4 EEL = 341003.5014 VDWAALS = 216876.6855 EELEC = -2801182.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 83124.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526657.3862 EKtot = 533852.3683 EPtot = -2060509.7546 BOND = 22130.8225 ANGLE = 58492.7896 DIHED = 77440.2947 1-4 NB = 25612.8145 1-4 EEL = 341039.3575 VDWAALS = 217824.3397 EELEC = -2803050.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 83125.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526660.1077 EKtot = 533260.8839 EPtot = -2059920.9916 BOND = 21906.2568 ANGLE = 58464.7824 DIHED = 77440.1118 1-4 NB = 25576.6800 1-4 EEL = 341026.1298 VDWAALS = 216915.0495 EELEC = -2801250.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 83126.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526653.1584 EKtot = 533358.8371 EPtot = -2060011.9955 BOND = 21959.0062 ANGLE = 58629.0959 DIHED = 77271.7879 1-4 NB = 25759.5782 1-4 EEL = 341083.6945 VDWAALS = 217908.3073 EELEC = -2802623.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 83127.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526661.2380 EKtot = 532998.5561 EPtot = -2059659.7941 BOND = 22188.8058 ANGLE = 58311.4318 DIHED = 77398.4175 1-4 NB = 25683.5383 1-4 EEL = 341376.7598 VDWAALS = 217216.0681 EELEC = -2801834.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 83128.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526661.8657 EKtot = 532914.2004 EPtot = -2059576.0661 BOND = 21767.5411 ANGLE = 58266.5821 DIHED = 77209.3361 1-4 NB = 25902.8636 1-4 EEL = 340997.3237 VDWAALS = 217640.1602 EELEC = -2801359.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 83129.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526652.5910 EKtot = 532751.6301 EPtot = -2059404.2211 BOND = 22069.7574 ANGLE = 58503.0711 DIHED = 77245.0805 1-4 NB = 25713.5098 1-4 EEL = 341288.1879 VDWAALS = 217787.9355 EELEC = -2802011.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 83130.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526653.8396 EKtot = 533007.4733 EPtot = -2059661.3129 BOND = 22208.8257 ANGLE = 58465.7388 DIHED = 77383.7882 1-4 NB = 25617.4408 1-4 EEL = 341028.7836 VDWAALS = 215678.6180 EELEC = -2800044.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 83131.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526653.0464 EKtot = 532680.6544 EPtot = -2059333.7008 BOND = 22088.4652 ANGLE = 58830.6578 DIHED = 77211.5882 1-4 NB = 25650.5960 1-4 EEL = 341134.8904 VDWAALS = 216488.1873 EELEC = -2800738.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 83132.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526656.1177 EKtot = 532424.9611 EPtot = -2059081.0787 BOND = 21992.5184 ANGLE = 58667.9490 DIHED = 77432.8422 1-4 NB = 25560.5755 1-4 EEL = 340662.9259 VDWAALS = 215911.0977 EELEC = -2799308.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 83133.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526654.0498 EKtot = 532381.3893 EPtot = -2059035.4391 BOND = 22131.3355 ANGLE = 58500.0533 DIHED = 77433.3141 1-4 NB = 25667.2888 1-4 EEL = 340933.2115 VDWAALS = 215945.2852 EELEC = -2799645.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 83134.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526659.6015 EKtot = 532061.2245 EPtot = -2058720.8260 BOND = 22161.6868 ANGLE = 58124.4697 DIHED = 77597.8981 1-4 NB = 25671.6729 1-4 EEL = 341263.5274 VDWAALS = 215941.4511 EELEC = -2799481.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 83135.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526660.2264 EKtot = 533633.6192 EPtot = -2060293.8456 BOND = 21858.8936 ANGLE = 58710.4151 DIHED = 77290.6900 1-4 NB = 25736.0267 1-4 EEL = 341009.1094 VDWAALS = 217249.2197 EELEC = -2802148.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 83136.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526664.6086 EKtot = 532041.3136 EPtot = -2058705.9222 BOND = 22212.8362 ANGLE = 58492.5055 DIHED = 77305.3416 1-4 NB = 25624.6213 1-4 EEL = 340751.4259 VDWAALS = 215742.6790 EELEC = -2798835.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 83137.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526666.8442 EKtot = 533659.5872 EPtot = -2060326.4314 BOND = 21930.8259 ANGLE = 58513.2091 DIHED = 77383.4638 1-4 NB = 25639.2389 1-4 EEL = 340857.9959 VDWAALS = 217300.9962 EELEC = -2801952.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 83138.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526662.0805 EKtot = 532711.1246 EPtot = -2059373.2051 BOND = 21869.3339 ANGLE = 58693.3938 DIHED = 77285.4700 1-4 NB = 25779.8726 1-4 EEL = 341211.8140 VDWAALS = 216330.9407 EELEC = -2800544.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 83139.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526664.7550 EKtot = 533637.3456 EPtot = -2060302.1006 BOND = 22133.7965 ANGLE = 58525.3827 DIHED = 77394.7325 1-4 NB = 25727.6546 1-4 EEL = 340896.5025 VDWAALS = 217805.7681 EELEC = -2802785.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 83140.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526660.0934 EKtot = 532926.6479 EPtot = -2059586.7414 BOND = 22106.5561 ANGLE = 58344.8647 DIHED = 77425.1093 1-4 NB = 25670.7123 1-4 EEL = 341234.6135 VDWAALS = 218831.3533 EELEC = -2803199.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 83141.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526656.5272 EKtot = 532982.7886 EPtot = -2059639.3158 BOND = 21887.1440 ANGLE = 58917.8938 DIHED = 77366.4964 1-4 NB = 25724.3429 1-4 EEL = 341072.1667 VDWAALS = 215870.8842 EELEC = -2800478.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 83142.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526663.2591 EKtot = 533536.5429 EPtot = -2060199.8019 BOND = 22050.3644 ANGLE = 58688.4276 DIHED = 77594.1769 1-4 NB = 25570.3390 1-4 EEL = 340971.1225 VDWAALS = 217621.9137 EELEC = -2802696.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 83143.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526657.8679 EKtot = 533240.9186 EPtot = -2059898.7865 BOND = 22047.0480 ANGLE = 58856.2786 DIHED = 77287.1710 1-4 NB = 25598.5039 1-4 EEL = 340889.5323 VDWAALS = 216280.8396 EELEC = -2800858.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 83144.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526657.9627 EKtot = 533086.2735 EPtot = -2059744.2362 BOND = 22328.5884 ANGLE = 58842.0562 DIHED = 77416.5059 1-4 NB = 25560.3733 1-4 EEL = 340822.8021 VDWAALS = 217869.6899 EELEC = -2802584.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 83145.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526659.9633 EKtot = 532559.5363 EPtot = -2059219.4996 BOND = 22161.3686 ANGLE = 58766.2835 DIHED = 77358.6545 1-4 NB = 25646.3177 1-4 EEL = 341318.4340 VDWAALS = 216900.6806 EELEC = -2801371.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 83146.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526662.2417 EKtot = 532875.8762 EPtot = -2059538.1178 BOND = 22051.4682 ANGLE = 58694.1319 DIHED = 77262.3045 1-4 NB = 25734.6215 1-4 EEL = 341073.2859 VDWAALS = 217615.0536 EELEC = -2801968.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 83147.000 TEMP(K) = 349.33 PRESS = 0.0 Etot = -1526661.4153 EKtot = 534380.3094 EPtot = -2061041.7247 BOND = 22022.9206 ANGLE = 58520.6676 DIHED = 77251.5664 1-4 NB = 25746.3514 1-4 EEL = 341097.7184 VDWAALS = 216503.1986 EELEC = -2802184.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 83148.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526659.6744 EKtot = 533165.1019 EPtot = -2059824.7763 BOND = 22218.1066 ANGLE = 58354.1965 DIHED = 77346.7798 1-4 NB = 25518.3847 1-4 EEL = 341245.8369 VDWAALS = 217685.6355 EELEC = -2802193.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 83149.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526663.3009 EKtot = 533955.5637 EPtot = -2060618.8647 BOND = 22160.8334 ANGLE = 58893.7884 DIHED = 77391.2181 1-4 NB = 25631.5209 1-4 EEL = 340863.2141 VDWAALS = 217444.5585 EELEC = -2803003.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 83150.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526660.2072 EKtot = 532556.4287 EPtot = -2059216.6358 BOND = 21949.0237 ANGLE = 58874.5293 DIHED = 77385.4417 1-4 NB = 25577.4161 1-4 EEL = 341079.3737 VDWAALS = 217717.0091 EELEC = -2801799.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 83151.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526657.2441 EKtot = 532363.9664 EPtot = -2059021.2105 BOND = 22275.3616 ANGLE = 58717.4501 DIHED = 77311.8560 1-4 NB = 25638.4300 1-4 EEL = 341036.7312 VDWAALS = 216285.3578 EELEC = -2800286.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 83152.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526662.2747 EKtot = 532705.0674 EPtot = -2059367.3420 BOND = 21988.5016 ANGLE = 58633.6588 DIHED = 77249.7689 1-4 NB = 25644.9834 1-4 EEL = 341164.1355 VDWAALS = 218292.1046 EELEC = -2802340.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 83153.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526665.3644 EKtot = 533693.4433 EPtot = -2060358.8078 BOND = 22008.7323 ANGLE = 58382.9098 DIHED = 77530.3380 1-4 NB = 25649.6244 1-4 EEL = 341073.2192 VDWAALS = 218166.0032 EELEC = -2803169.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 83154.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526660.6368 EKtot = 533688.4212 EPtot = -2060349.0580 BOND = 22216.9476 ANGLE = 58652.0078 DIHED = 77329.9515 1-4 NB = 25578.9115 1-4 EEL = 340877.3899 VDWAALS = 218121.7314 EELEC = -2803125.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 83155.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526660.9655 EKtot = 533039.9989 EPtot = -2059700.9645 BOND = 22190.8998 ANGLE = 58667.5788 DIHED = 77258.1903 1-4 NB = 25711.8991 1-4 EEL = 340938.4157 VDWAALS = 217447.0902 EELEC = -2801915.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 83156.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526663.1388 EKtot = 533343.3564 EPtot = -2060006.4952 BOND = 22142.6588 ANGLE = 58453.6137 DIHED = 77289.3192 1-4 NB = 25764.5429 1-4 EEL = 341272.2747 VDWAALS = 217168.5261 EELEC = -2802097.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 83157.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526663.7913 EKtot = 533032.7801 EPtot = -2059696.5714 BOND = 22101.7907 ANGLE = 58496.5647 DIHED = 77327.8851 1-4 NB = 25642.8566 1-4 EEL = 341169.5702 VDWAALS = 215724.2446 EELEC = -2800159.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 83158.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526661.4963 EKtot = 532760.5593 EPtot = -2059422.0556 BOND = 22104.3047 ANGLE = 58575.0189 DIHED = 77417.1473 1-4 NB = 25743.4973 1-4 EEL = 341261.0723 VDWAALS = 216530.5995 EELEC = -2801053.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 83159.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526655.6720 EKtot = 532573.0176 EPtot = -2059228.6896 BOND = 21959.5951 ANGLE = 58790.1769 DIHED = 77522.4017 1-4 NB = 25675.7740 1-4 EEL = 341265.7719 VDWAALS = 217461.4892 EELEC = -2801903.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 83160.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526657.0389 EKtot = 533411.9193 EPtot = -2060068.9582 BOND = 21994.4187 ANGLE = 58366.2349 DIHED = 77408.3705 1-4 NB = 25679.7614 1-4 EEL = 340971.1674 VDWAALS = 217092.5929 EELEC = -2801581.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 83161.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526660.3511 EKtot = 532289.2881 EPtot = -2058949.6392 BOND = 22203.6699 ANGLE = 58708.9673 DIHED = 77315.9329 1-4 NB = 25612.2086 1-4 EEL = 340804.5549 VDWAALS = 216761.3175 EELEC = -2800356.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 83162.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526655.2354 EKtot = 532192.6944 EPtot = -2058847.9299 BOND = 22119.0230 ANGLE = 58805.0621 DIHED = 77418.2642 1-4 NB = 25678.5053 1-4 EEL = 340675.0441 VDWAALS = 218733.2304 EELEC = -2802277.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 83163.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526658.3202 EKtot = 532594.1402 EPtot = -2059252.4604 BOND = 21997.0039 ANGLE = 58815.1979 DIHED = 77392.7372 1-4 NB = 25601.9292 1-4 EEL = 340839.9764 VDWAALS = 216964.2528 EELEC = -2800863.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 83164.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526658.3721 EKtot = 532157.0442 EPtot = -2058815.4163 BOND = 21969.8698 ANGLE = 58658.3072 DIHED = 77483.1017 1-4 NB = 25676.4610 1-4 EEL = 340977.0657 VDWAALS = 216993.6330 EELEC = -2800573.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 83165.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526659.7802 EKtot = 533499.2879 EPtot = -2060159.0681 BOND = 22152.6889 ANGLE = 58495.2784 DIHED = 77317.1843 1-4 NB = 25744.8405 1-4 EEL = 341125.2400 VDWAALS = 217214.1532 EELEC = -2802208.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 83166.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526661.6524 EKtot = 532764.0714 EPtot = -2059425.7238 BOND = 21936.7174 ANGLE = 58465.6425 DIHED = 77531.3496 1-4 NB = 25728.5734 1-4 EEL = 341029.3306 VDWAALS = 218201.4554 EELEC = -2802318.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 83167.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526661.6287 EKtot = 532864.4992 EPtot = -2059526.1279 BOND = 21896.4408 ANGLE = 58309.7494 DIHED = 77503.4650 1-4 NB = 25811.8276 1-4 EEL = 341062.0582 VDWAALS = 217535.8034 EELEC = -2801645.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 83168.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526656.0599 EKtot = 533111.3594 EPtot = -2059767.4193 BOND = 22127.8593 ANGLE = 58394.1735 DIHED = 77440.0842 1-4 NB = 25642.1115 1-4 EEL = 340965.8688 VDWAALS = 217251.3190 EELEC = -2801588.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 83169.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526657.5501 EKtot = 532727.7704 EPtot = -2059385.3205 BOND = 21962.8638 ANGLE = 58354.6533 DIHED = 77327.5338 1-4 NB = 25563.7019 1-4 EEL = 341308.7423 VDWAALS = 216431.4291 EELEC = -2800334.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 83170.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526655.3234 EKtot = 533788.0494 EPtot = -2060443.3728 BOND = 22003.5276 ANGLE = 58525.9384 DIHED = 77371.5760 1-4 NB = 25646.2615 1-4 EEL = 341216.3021 VDWAALS = 218618.5711 EELEC = -2803825.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 83171.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526649.6083 EKtot = 532690.9362 EPtot = -2059340.5445 BOND = 22305.2732 ANGLE = 58528.9706 DIHED = 77219.4255 1-4 NB = 25624.2375 1-4 EEL = 341313.7771 VDWAALS = 217485.3854 EELEC = -2801817.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 83172.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526655.9493 EKtot = 532371.3335 EPtot = -2059027.2828 BOND = 22112.6093 ANGLE = 58537.2172 DIHED = 77428.3543 1-4 NB = 25711.6462 1-4 EEL = 341031.8017 VDWAALS = 217647.6065 EELEC = -2801496.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 83173.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526654.3420 EKtot = 532736.7330 EPtot = -2059391.0751 BOND = 22183.0939 ANGLE = 58582.2821 DIHED = 77293.4367 1-4 NB = 25703.5595 1-4 EEL = 340925.4572 VDWAALS = 216873.4227 EELEC = -2800952.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 83174.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526656.2638 EKtot = 532846.5839 EPtot = -2059502.8477 BOND = 22001.8634 ANGLE = 58566.2453 DIHED = 77520.6850 1-4 NB = 25728.6839 1-4 EEL = 341067.4355 VDWAALS = 218091.2728 EELEC = -2802479.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 83175.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526664.2242 EKtot = 533106.6189 EPtot = -2059770.8431 BOND = 21988.1582 ANGLE = 58790.7788 DIHED = 77501.8109 1-4 NB = 25678.2980 1-4 EEL = 341313.3299 VDWAALS = 217312.8129 EELEC = -2802356.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 83176.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526660.9933 EKtot = 533507.4311 EPtot = -2060168.4244 BOND = 21928.0052 ANGLE = 58789.9364 DIHED = 77331.5009 1-4 NB = 25572.9398 1-4 EEL = 340835.9191 VDWAALS = 216429.3025 EELEC = -2801056.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 83177.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526656.4757 EKtot = 532839.7950 EPtot = -2059496.2707 BOND = 22060.0567 ANGLE = 58814.2297 DIHED = 77434.9678 1-4 NB = 25703.5306 1-4 EEL = 340985.9259 VDWAALS = 217549.9016 EELEC = -2802044.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 83178.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526660.0096 EKtot = 533283.9057 EPtot = -2059943.9153 BOND = 22244.8980 ANGLE = 58672.2048 DIHED = 77530.5712 1-4 NB = 25590.0201 1-4 EEL = 341006.1079 VDWAALS = 217436.7047 EELEC = -2802424.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 83179.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526655.5380 EKtot = 532640.5859 EPtot = -2059296.1239 BOND = 22171.6603 ANGLE = 58988.5123 DIHED = 77361.2365 1-4 NB = 25561.5774 1-4 EEL = 341035.8051 VDWAALS = 217140.1368 EELEC = -2801555.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 83180.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526652.7658 EKtot = 532444.7891 EPtot = -2059097.5549 BOND = 21981.3688 ANGLE = 59017.1647 DIHED = 77343.0214 1-4 NB = 25607.9630 1-4 EEL = 340797.0558 VDWAALS = 217032.3768 EELEC = -2800876.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 83181.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526658.8656 EKtot = 533339.1811 EPtot = -2059998.0467 BOND = 22136.5923 ANGLE = 58643.2777 DIHED = 77396.4811 1-4 NB = 25506.1629 1-4 EEL = 340985.3898 VDWAALS = 217121.3137 EELEC = -2801787.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 83182.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526653.5186 EKtot = 532963.6447 EPtot = -2059617.1633 BOND = 22156.4995 ANGLE = 58609.3664 DIHED = 77402.5006 1-4 NB = 25749.2045 1-4 EEL = 341082.4380 VDWAALS = 217385.0377 EELEC = -2802002.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 83183.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526654.8280 EKtot = 533186.2772 EPtot = -2059841.1051 BOND = 22090.5345 ANGLE = 58578.3968 DIHED = 77465.3132 1-4 NB = 25758.5548 1-4 EEL = 341329.8580 VDWAALS = 217411.0497 EELEC = -2802474.8122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 83184.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526660.9163 EKtot = 533363.7101 EPtot = -2060024.6265 BOND = 22065.0067 ANGLE = 58678.2202 DIHED = 77453.8505 1-4 NB = 25693.1055 1-4 EEL = 341340.6030 VDWAALS = 216993.0174 EELEC = -2802248.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 83185.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526657.7251 EKtot = 532794.6275 EPtot = -2059452.3525 BOND = 22298.2058 ANGLE = 58629.7109 DIHED = 77471.9324 1-4 NB = 25663.6025 1-4 EEL = 341245.3009 VDWAALS = 216501.1867 EELEC = -2801262.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 83186.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526657.0850 EKtot = 533458.9240 EPtot = -2060116.0090 BOND = 22084.6128 ANGLE = 58879.6859 DIHED = 77540.1880 1-4 NB = 25571.8940 1-4 EEL = 341185.6973 VDWAALS = 218230.5198 EELEC = -2803608.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 83187.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526649.4749 EKtot = 532413.5541 EPtot = -2059063.0289 BOND = 22078.6287 ANGLE = 58832.3519 DIHED = 77564.8439 1-4 NB = 25674.8153 1-4 EEL = 340905.7397 VDWAALS = 217758.9695 EELEC = -2801878.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 83188.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526654.1943 EKtot = 533196.0501 EPtot = -2059850.2445 BOND = 22248.4904 ANGLE = 58623.7358 DIHED = 77346.7707 1-4 NB = 25439.9760 1-4 EEL = 340794.4075 VDWAALS = 216468.2161 EELEC = -2800771.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 83189.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526659.2075 EKtot = 533429.2596 EPtot = -2060088.4671 BOND = 22204.7824 ANGLE = 58553.7127 DIHED = 77566.1922 1-4 NB = 25589.2166 1-4 EEL = 341000.2347 VDWAALS = 218207.1490 EELEC = -2803209.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 83190.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526660.0494 EKtot = 533532.7616 EPtot = -2060192.8110 BOND = 22026.9084 ANGLE = 58769.0682 DIHED = 77504.8746 1-4 NB = 25663.7955 1-4 EEL = 341047.5842 VDWAALS = 216775.3582 EELEC = -2801980.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 83191.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526652.5679 EKtot = 532652.0090 EPtot = -2059304.5769 BOND = 22143.0357 ANGLE = 58883.0763 DIHED = 77534.1634 1-4 NB = 25530.2778 1-4 EEL = 341059.8204 VDWAALS = 216721.8254 EELEC = -2801176.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 83192.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526658.4543 EKtot = 532918.0540 EPtot = -2059576.5082 BOND = 22086.2937 ANGLE = 58489.5263 DIHED = 77561.0225 1-4 NB = 25742.3735 1-4 EEL = 341260.8594 VDWAALS = 217939.1930 EELEC = -2802655.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 83193.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526655.8327 EKtot = 533809.9298 EPtot = -2060465.7625 BOND = 22037.1635 ANGLE = 59013.6570 DIHED = 77529.0270 1-4 NB = 25634.4516 1-4 EEL = 340835.9372 VDWAALS = 217683.9966 EELEC = -2803199.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 83194.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526655.0049 EKtot = 532648.7697 EPtot = -2059303.7746 BOND = 22218.5496 ANGLE = 58625.4942 DIHED = 77502.9959 1-4 NB = 25627.0786 1-4 EEL = 340936.9136 VDWAALS = 217118.1366 EELEC = -2801332.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 83195.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526652.1828 EKtot = 532921.7417 EPtot = -2059573.9245 BOND = 22059.6128 ANGLE = 58834.0948 DIHED = 77343.0817 1-4 NB = 25628.7038 1-4 EEL = 340961.3198 VDWAALS = 218279.4722 EELEC = -2802680.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 83196.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526653.8001 EKtot = 532289.2826 EPtot = -2058943.0827 BOND = 22348.8141 ANGLE = 58439.0459 DIHED = 77467.4480 1-4 NB = 25820.8572 1-4 EEL = 340901.8306 VDWAALS = 216610.5743 EELEC = -2800531.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 83197.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526655.9721 EKtot = 533088.6163 EPtot = -2059744.5884 BOND = 22168.9920 ANGLE = 58591.1439 DIHED = 77533.2357 1-4 NB = 25669.5382 1-4 EEL = 340943.7948 VDWAALS = 217418.3705 EELEC = -2802069.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 83198.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526652.9605 EKtot = 532565.3530 EPtot = -2059218.3135 BOND = 21983.3982 ANGLE = 58360.4771 DIHED = 77497.1659 1-4 NB = 25735.5301 1-4 EEL = 340823.2751 VDWAALS = 217862.2954 EELEC = -2801480.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 83199.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526654.8770 EKtot = 533588.1913 EPtot = -2060243.0683 BOND = 21908.1439 ANGLE = 58766.0737 DIHED = 77351.7028 1-4 NB = 25602.3690 1-4 EEL = 341041.1758 VDWAALS = 216611.0742 EELEC = -2801523.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 83200.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526659.0237 EKtot = 532718.3377 EPtot = -2059377.3614 BOND = 22078.4623 ANGLE = 58890.9289 DIHED = 77194.4036 1-4 NB = 25696.9365 1-4 EEL = 341235.2794 VDWAALS = 217038.6816 EELEC = -2801512.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 83201.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526656.9993 EKtot = 532858.1061 EPtot = -2059515.1054 BOND = 22241.4599 ANGLE = 58450.2624 DIHED = 77252.0611 1-4 NB = 25623.3118 1-4 EEL = 341272.8116 VDWAALS = 216807.0784 EELEC = -2801162.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 83202.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526654.9124 EKtot = 533138.2401 EPtot = -2059793.1525 BOND = 22083.2418 ANGLE = 58712.7209 DIHED = 77280.9258 1-4 NB = 25652.3305 1-4 EEL = 341105.5518 VDWAALS = 217875.0711 EELEC = -2802502.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 83203.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526656.8848 EKtot = 533187.3220 EPtot = -2059844.2068 BOND = 21929.2210 ANGLE = 58869.0768 DIHED = 77427.2509 1-4 NB = 25710.9232 1-4 EEL = 341163.9676 VDWAALS = 216868.6926 EELEC = -2801813.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 83204.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526659.0764 EKtot = 533081.0756 EPtot = -2059740.1520 BOND = 22103.7762 ANGLE = 58407.1909 DIHED = 77552.0984 1-4 NB = 25650.8409 1-4 EEL = 340993.7367 VDWAALS = 217772.0879 EELEC = -2802219.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 83205.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526660.2098 EKtot = 533421.0312 EPtot = -2060081.2410 BOND = 21919.0372 ANGLE = 58691.2114 DIHED = 77359.2640 1-4 NB = 25771.6237 1-4 EEL = 341228.0918 VDWAALS = 216366.6072 EELEC = -2801417.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 83206.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526663.4142 EKtot = 533148.7028 EPtot = -2059812.1169 BOND = 21982.0852 ANGLE = 58379.2318 DIHED = 77565.0001 1-4 NB = 25639.8116 1-4 EEL = 341128.3129 VDWAALS = 216717.9253 EELEC = -2801224.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 83207.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526658.9131 EKtot = 532741.6239 EPtot = -2059400.5370 BOND = 22077.3544 ANGLE = 58443.6471 DIHED = 77340.2313 1-4 NB = 25648.7313 1-4 EEL = 341139.0856 VDWAALS = 215461.3926 EELEC = -2799510.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 83208.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526654.4511 EKtot = 532692.5163 EPtot = -2059346.9674 BOND = 22289.9600 ANGLE = 58465.4673 DIHED = 77473.2788 1-4 NB = 25735.1954 1-4 EEL = 341183.4054 VDWAALS = 216090.9813 EELEC = -2800585.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 83209.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526653.9176 EKtot = 533295.9618 EPtot = -2059949.8794 BOND = 21977.3978 ANGLE = 58944.3442 DIHED = 77275.3992 1-4 NB = 25586.8435 1-4 EEL = 341123.8319 VDWAALS = 217265.9511 EELEC = -2802123.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 83210.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526657.2901 EKtot = 532940.6570 EPtot = -2059597.9471 BOND = 21822.5201 ANGLE = 58622.6411 DIHED = 77419.2061 1-4 NB = 25702.7988 1-4 EEL = 341186.7368 VDWAALS = 218021.2794 EELEC = -2802373.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 83211.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526661.6672 EKtot = 533269.0242 EPtot = -2059930.6914 BOND = 22199.8067 ANGLE = 58288.2967 DIHED = 77473.6220 1-4 NB = 25558.3511 1-4 EEL = 340938.6634 VDWAALS = 217717.9447 EELEC = -2802107.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 83212.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526660.6477 EKtot = 532229.3248 EPtot = -2058889.9725 BOND = 22150.4107 ANGLE = 58249.0100 DIHED = 77379.1055 1-4 NB = 25771.1329 1-4 EEL = 341028.7069 VDWAALS = 216552.4379 EELEC = -2800020.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 83213.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526662.1375 EKtot = 533599.7220 EPtot = -2060261.8595 BOND = 21995.9635 ANGLE = 58471.1748 DIHED = 77316.5173 1-4 NB = 25602.5827 1-4 EEL = 340895.9206 VDWAALS = 217803.6174 EELEC = -2802347.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 83214.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526657.7567 EKtot = 533311.5915 EPtot = -2059969.3483 BOND = 21973.5697 ANGLE = 58639.8625 DIHED = 77327.3586 1-4 NB = 25610.2520 1-4 EEL = 340767.2479 VDWAALS = 217474.7604 EELEC = -2801762.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 83215.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526658.6983 EKtot = 532836.4402 EPtot = -2059495.1386 BOND = 21993.4864 ANGLE = 58649.0196 DIHED = 77428.7177 1-4 NB = 25670.6381 1-4 EEL = 341206.7219 VDWAALS = 216559.3834 EELEC = -2801003.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 83216.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1526657.1416 EKtot = 531715.8260 EPtot = -2058372.9676 BOND = 21859.9050 ANGLE = 58835.4421 DIHED = 77531.7122 1-4 NB = 25482.1977 1-4 EEL = 341209.3553 VDWAALS = 216537.5711 EELEC = -2799829.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 83217.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526663.3788 EKtot = 533265.6545 EPtot = -2059929.0333 BOND = 22030.4126 ANGLE = 58529.1772 DIHED = 77441.7434 1-4 NB = 25541.0659 1-4 EEL = 341132.4468 VDWAALS = 216699.3081 EELEC = -2801303.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 83218.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526656.8673 EKtot = 533275.0663 EPtot = -2059931.9336 BOND = 22006.5638 ANGLE = 58926.9667 DIHED = 77396.1218 1-4 NB = 25554.3988 1-4 EEL = 340846.1071 VDWAALS = 217909.6848 EELEC = -2802571.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 83219.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526666.2725 EKtot = 533784.1491 EPtot = -2060450.4215 BOND = 21853.5647 ANGLE = 58774.8033 DIHED = 77258.3199 1-4 NB = 25732.5786 1-4 EEL = 341267.9180 VDWAALS = 217542.9678 EELEC = -2802880.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 83220.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526651.6626 EKtot = 532608.1468 EPtot = -2059259.8094 BOND = 22251.8167 ANGLE = 58906.4271 DIHED = 77503.0376 1-4 NB = 25608.8474 1-4 EEL = 341369.6693 VDWAALS = 216886.0235 EELEC = -2801785.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 83221.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526654.9305 EKtot = 532485.5873 EPtot = -2059140.5177 BOND = 22101.7416 ANGLE = 58771.9359 DIHED = 77452.9700 1-4 NB = 25692.0004 1-4 EEL = 341192.4093 VDWAALS = 217478.2519 EELEC = -2801829.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 83222.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526653.8250 EKtot = 533147.0780 EPtot = -2059800.9030 BOND = 22001.1799 ANGLE = 58851.2531 DIHED = 77437.3802 1-4 NB = 25611.7062 1-4 EEL = 341037.7562 VDWAALS = 216616.2946 EELEC = -2801356.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 83223.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526657.4532 EKtot = 532389.6452 EPtot = -2059047.0984 BOND = 22114.3940 ANGLE = 58432.9782 DIHED = 77508.1100 1-4 NB = 25745.7474 1-4 EEL = 341057.7370 VDWAALS = 217322.5175 EELEC = -2801228.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 83224.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526653.6734 EKtot = 533244.3513 EPtot = -2059898.0246 BOND = 22115.6819 ANGLE = 58652.7112 DIHED = 77442.2363 1-4 NB = 25614.4146 1-4 EEL = 341277.7847 VDWAALS = 217671.3437 EELEC = -2802672.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 83225.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526658.6373 EKtot = 533512.0424 EPtot = -2060170.6796 BOND = 22162.1701 ANGLE = 58622.4824 DIHED = 77384.6025 1-4 NB = 25484.6406 1-4 EEL = 340993.0513 VDWAALS = 217411.7429 EELEC = -2802229.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 83226.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526660.9482 EKtot = 532761.3166 EPtot = -2059422.2649 BOND = 21889.7769 ANGLE = 58644.0983 DIHED = 77560.0795 1-4 NB = 25770.7458 1-4 EEL = 341369.0813 VDWAALS = 216340.1828 EELEC = -2800996.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 83227.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526660.1764 EKtot = 532636.8271 EPtot = -2059297.0035 BOND = 21987.3677 ANGLE = 58894.8200 DIHED = 77387.4670 1-4 NB = 25763.2197 1-4 EEL = 341103.1348 VDWAALS = 216603.2868 EELEC = -2801036.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 83228.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526659.5805 EKtot = 532769.4043 EPtot = -2059428.9847 BOND = 22166.7108 ANGLE = 58403.2091 DIHED = 77463.7654 1-4 NB = 25708.6392 1-4 EEL = 340995.3539 VDWAALS = 217546.9270 EELEC = -2801713.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 83229.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526662.2281 EKtot = 533384.1663 EPtot = -2060046.3944 BOND = 21989.3608 ANGLE = 58777.1223 DIHED = 77280.5483 1-4 NB = 25616.8661 1-4 EEL = 341053.4970 VDWAALS = 217017.6108 EELEC = -2801781.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 83230.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526660.0301 EKtot = 533878.2031 EPtot = -2060538.2332 BOND = 22121.5248 ANGLE = 58480.7966 DIHED = 77337.6420 1-4 NB = 25596.6023 1-4 EEL = 341254.0895 VDWAALS = 217135.1453 EELEC = -2802464.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 83231.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526653.2884 EKtot = 532428.3179 EPtot = -2059081.6064 BOND = 22067.4036 ANGLE = 58752.9287 DIHED = 77349.4258 1-4 NB = 25767.9427 1-4 EEL = 340977.7787 VDWAALS = 217711.3587 EELEC = -2801708.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 83232.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526651.9614 EKtot = 533469.8056 EPtot = -2060121.7671 BOND = 22339.0840 ANGLE = 58167.3075 DIHED = 77399.5826 1-4 NB = 25679.9010 1-4 EEL = 341233.1134 VDWAALS = 216855.8491 EELEC = -2801796.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 83233.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526653.0624 EKtot = 533563.0662 EPtot = -2060216.1287 BOND = 22180.8163 ANGLE = 58350.1998 DIHED = 77237.0542 1-4 NB = 25613.2535 1-4 EEL = 341216.6280 VDWAALS = 218397.8684 EELEC = -2803211.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 83234.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526650.6555 EKtot = 532369.6170 EPtot = -2059020.2725 BOND = 22163.8866 ANGLE = 58841.0604 DIHED = 77418.2643 1-4 NB = 25505.3084 1-4 EEL = 340883.6939 VDWAALS = 216647.0037 EELEC = -2800479.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 83235.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526655.0018 EKtot = 532933.7279 EPtot = -2059588.7297 BOND = 22259.4416 ANGLE = 58559.2051 DIHED = 77225.3810 1-4 NB = 25607.8662 1-4 EEL = 340811.0429 VDWAALS = 217936.7555 EELEC = -2801988.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 83236.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526652.2099 EKtot = 532222.6180 EPtot = -2058874.8279 BOND = 22028.8796 ANGLE = 58634.7929 DIHED = 77389.8417 1-4 NB = 25672.1624 1-4 EEL = 341285.6656 VDWAALS = 217113.5637 EELEC = -2800999.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 83237.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526657.6564 EKtot = 532678.0121 EPtot = -2059335.6685 BOND = 21830.8897 ANGLE = 58588.5170 DIHED = 77358.0525 1-4 NB = 25719.5723 1-4 EEL = 341138.4296 VDWAALS = 218247.7109 EELEC = -2802218.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 83238.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526650.3077 EKtot = 532986.1694 EPtot = -2059636.4771 BOND = 22040.9351 ANGLE = 58806.4663 DIHED = 77436.1107 1-4 NB = 25639.3772 1-4 EEL = 341198.2732 VDWAALS = 218580.7957 EELEC = -2803338.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 83239.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526655.7589 EKtot = 533584.4867 EPtot = -2060240.2456 BOND = 22053.2543 ANGLE = 58564.5202 DIHED = 77335.5204 1-4 NB = 25607.4605 1-4 EEL = 341075.7338 VDWAALS = 217731.4186 EELEC = -2802608.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 83240.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526651.8673 EKtot = 532514.3451 EPtot = -2059166.2124 BOND = 22143.2114 ANGLE = 58306.1461 DIHED = 77356.0258 1-4 NB = 25621.7302 1-4 EEL = 340933.6711 VDWAALS = 216504.9186 EELEC = -2800031.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 83241.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526646.1514 EKtot = 532692.9662 EPtot = -2059339.1175 BOND = 22186.5163 ANGLE = 58945.5009 DIHED = 77234.8201 1-4 NB = 25654.8611 1-4 EEL = 341029.9960 VDWAALS = 218591.9713 EELEC = -2802982.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 83242.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526656.2003 EKtot = 532584.0935 EPtot = -2059240.2938 BOND = 22094.1862 ANGLE = 58598.2778 DIHED = 77525.0121 1-4 NB = 25573.3084 1-4 EEL = 340891.8131 VDWAALS = 217319.2302 EELEC = -2801242.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 83243.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526650.1057 EKtot = 531877.7643 EPtot = -2058527.8701 BOND = 22407.2582 ANGLE = 58516.4861 DIHED = 77380.6697 1-4 NB = 25570.0974 1-4 EEL = 341118.9922 VDWAALS = 217727.7163 EELEC = -2801249.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 83244.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526650.2172 EKtot = 532783.4106 EPtot = -2059433.6277 BOND = 22087.2576 ANGLE = 58840.7288 DIHED = 77540.0743 1-4 NB = 25533.2208 1-4 EEL = 341073.0444 VDWAALS = 216659.3027 EELEC = -2801167.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 83245.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526661.9563 EKtot = 533199.4963 EPtot = -2059861.4526 BOND = 22203.8401 ANGLE = 58317.4291 DIHED = 77629.2084 1-4 NB = 25644.2661 1-4 EEL = 341047.1206 VDWAALS = 216921.9056 EELEC = -2801625.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 83246.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526656.3643 EKtot = 532694.6466 EPtot = -2059351.0109 BOND = 22049.6458 ANGLE = 58527.8089 DIHED = 77477.1758 1-4 NB = 25638.6500 1-4 EEL = 341200.3110 VDWAALS = 217686.7513 EELEC = -2801931.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 83247.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526649.2220 EKtot = 532306.0057 EPtot = -2058955.2277 BOND = 22462.2827 ANGLE = 58710.0659 DIHED = 77348.9616 1-4 NB = 25628.2666 1-4 EEL = 341184.3123 VDWAALS = 216862.6807 EELEC = -2801151.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 83248.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526658.4838 EKtot = 533026.2474 EPtot = -2059684.7312 BOND = 22074.4815 ANGLE = 58685.2584 DIHED = 77360.8981 1-4 NB = 25650.6298 1-4 EEL = 341178.1942 VDWAALS = 217015.0940 EELEC = -2801649.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 83249.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526659.3592 EKtot = 532728.1256 EPtot = -2059387.4848 BOND = 22051.4785 ANGLE = 58580.2557 DIHED = 77267.8898 1-4 NB = 25660.5794 1-4 EEL = 341390.6208 VDWAALS = 216696.1038 EELEC = -2801034.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 83250.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526651.2674 EKtot = 532463.1581 EPtot = -2059114.4255 BOND = 22301.4132 ANGLE = 58637.7358 DIHED = 77337.0011 1-4 NB = 25542.7498 1-4 EEL = 341257.0402 VDWAALS = 218307.2422 EELEC = -2802497.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 83251.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526653.0793 EKtot = 532226.5373 EPtot = -2058879.6166 BOND = 21875.4164 ANGLE = 58551.4584 DIHED = 77382.3784 1-4 NB = 25697.5500 1-4 EEL = 341030.8241 VDWAALS = 217098.6857 EELEC = -2800515.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 83252.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526652.3946 EKtot = 532878.9128 EPtot = -2059531.3075 BOND = 22246.6944 ANGLE = 58800.6030 DIHED = 77352.0268 1-4 NB = 25567.5445 1-4 EEL = 341204.8025 VDWAALS = 217262.7359 EELEC = -2801965.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 83253.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526648.9476 EKtot = 532534.1657 EPtot = -2059183.1133 BOND = 22020.0750 ANGLE = 58584.6941 DIHED = 77366.8597 1-4 NB = 25653.3261 1-4 EEL = 341183.2936 VDWAALS = 216893.9350 EELEC = -2800885.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 83254.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526652.8601 EKtot = 533593.0274 EPtot = -2060245.8874 BOND = 22070.2444 ANGLE = 58863.5704 DIHED = 77399.2571 1-4 NB = 25640.4139 1-4 EEL = 341299.4000 VDWAALS = 216384.3853 EELEC = -2801903.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 83255.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526656.3835 EKtot = 532921.8160 EPtot = -2059578.1996 BOND = 22013.8051 ANGLE = 58695.9782 DIHED = 77284.6745 1-4 NB = 25740.1000 1-4 EEL = 341367.0350 VDWAALS = 218618.7155 EELEC = -2803298.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 83256.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526654.9970 EKtot = 533250.4080 EPtot = -2059905.4050 BOND = 22095.6178 ANGLE = 58515.6818 DIHED = 77260.1428 1-4 NB = 25749.2208 1-4 EEL = 341312.9478 VDWAALS = 216804.1446 EELEC = -2801643.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 83257.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526652.7628 EKtot = 533067.5576 EPtot = -2059720.3204 BOND = 22062.9776 ANGLE = 58902.2577 DIHED = 77219.5144 1-4 NB = 25658.8284 1-4 EEL = 341094.3881 VDWAALS = 218616.3852 EELEC = -2803274.6718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 83258.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526655.6408 EKtot = 533219.3972 EPtot = -2059875.0380 BOND = 22193.2998 ANGLE = 58483.8708 DIHED = 77294.9915 1-4 NB = 25635.5906 1-4 EEL = 340928.3218 VDWAALS = 217541.9275 EELEC = -2801953.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 83259.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526652.6005 EKtot = 533526.1403 EPtot = -2060178.7408 BOND = 22096.7008 ANGLE = 58552.2257 DIHED = 77250.3222 1-4 NB = 25800.7739 1-4 EEL = 341399.9889 VDWAALS = 217397.4502 EELEC = -2802676.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 83260.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526656.5994 EKtot = 532683.7938 EPtot = -2059340.3932 BOND = 22246.6126 ANGLE = 58739.5684 DIHED = 77210.6707 1-4 NB = 25708.0871 1-4 EEL = 340788.4976 VDWAALS = 216826.5955 EELEC = -2800860.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 83261.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526654.3024 EKtot = 532321.8984 EPtot = -2058976.2008 BOND = 22377.5098 ANGLE = 58832.3560 DIHED = 77362.8046 1-4 NB = 25560.6520 1-4 EEL = 341015.4417 VDWAALS = 217687.0832 EELEC = -2801812.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 83262.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526654.4609 EKtot = 532912.0070 EPtot = -2059566.4679 BOND = 22237.3497 ANGLE = 58820.0208 DIHED = 77339.5509 1-4 NB = 25618.1744 1-4 EEL = 341116.9150 VDWAALS = 217574.8095 EELEC = -2802273.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 83263.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526658.4426 EKtot = 533414.2763 EPtot = -2060072.7189 BOND = 22081.2338 ANGLE = 58553.3290 DIHED = 77312.2263 1-4 NB = 25623.2103 1-4 EEL = 340976.1178 VDWAALS = 217661.8680 EELEC = -2802280.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 83264.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526651.7293 EKtot = 532604.9448 EPtot = -2059256.6741 BOND = 22092.7470 ANGLE = 58803.0835 DIHED = 77422.1910 1-4 NB = 25707.2746 1-4 EEL = 341190.2449 VDWAALS = 218082.2352 EELEC = -2802554.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 83265.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526655.3656 EKtot = 533249.6088 EPtot = -2059904.9745 BOND = 22140.0204 ANGLE = 58703.8947 DIHED = 77487.2513 1-4 NB = 25710.1489 1-4 EEL = 341261.4967 VDWAALS = 218706.8572 EELEC = -2803914.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 83266.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526657.2421 EKtot = 533358.5132 EPtot = -2060015.7553 BOND = 22106.6123 ANGLE = 58675.1817 DIHED = 77289.8201 1-4 NB = 25772.5596 1-4 EEL = 341625.0345 VDWAALS = 216988.7383 EELEC = -2802473.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 83267.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526650.7374 EKtot = 532628.2073 EPtot = -2059278.9447 BOND = 22167.6130 ANGLE = 58702.6085 DIHED = 77373.6085 1-4 NB = 25664.0649 1-4 EEL = 341022.6886 VDWAALS = 216801.6701 EELEC = -2801011.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 83268.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526655.9717 EKtot = 533379.9241 EPtot = -2060035.8958 BOND = 22178.2880 ANGLE = 58712.3610 DIHED = 77381.3523 1-4 NB = 25695.2053 1-4 EEL = 341046.1015 VDWAALS = 217651.5419 EELEC = -2802700.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 83269.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526650.8576 EKtot = 532873.1635 EPtot = -2059524.0212 BOND = 22288.5754 ANGLE = 58851.7339 DIHED = 77252.2541 1-4 NB = 25684.9130 1-4 EEL = 340985.0025 VDWAALS = 217888.8113 EELEC = -2802475.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 83270.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526656.1276 EKtot = 532468.4106 EPtot = -2059124.5382 BOND = 22262.1672 ANGLE = 58749.5619 DIHED = 77317.6012 1-4 NB = 25640.8403 1-4 EEL = 341078.9612 VDWAALS = 215843.2096 EELEC = -2800016.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 83271.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526655.3990 EKtot = 532447.0395 EPtot = -2059102.4384 BOND = 22227.0748 ANGLE = 58687.0440 DIHED = 77389.7432 1-4 NB = 25700.1196 1-4 EEL = 341013.7090 VDWAALS = 217600.1605 EELEC = -2801720.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 83272.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526656.8682 EKtot = 533723.9627 EPtot = -2060380.8309 BOND = 22075.2656 ANGLE = 58669.5516 DIHED = 77312.8006 1-4 NB = 25620.5550 1-4 EEL = 341093.4930 VDWAALS = 216274.5564 EELEC = -2801427.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 83273.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526656.2977 EKtot = 532539.4158 EPtot = -2059195.7135 BOND = 22047.8303 ANGLE = 58834.7725 DIHED = 77508.3862 1-4 NB = 25586.2325 1-4 EEL = 341130.8666 VDWAALS = 216796.3368 EELEC = -2801100.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 83274.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526653.1611 EKtot = 532827.0515 EPtot = -2059480.2126 BOND = 22192.0090 ANGLE = 58829.4706 DIHED = 77454.0339 1-4 NB = 25703.8112 1-4 EEL = 340927.3759 VDWAALS = 217092.6348 EELEC = -2801679.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 83275.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526651.5264 EKtot = 532257.4985 EPtot = -2058909.0249 BOND = 22107.2282 ANGLE = 58922.0965 DIHED = 77334.7121 1-4 NB = 25626.8355 1-4 EEL = 341103.0873 VDWAALS = 217071.6806 EELEC = -2801074.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 83276.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526655.0472 EKtot = 532283.9754 EPtot = -2058939.0226 BOND = 22279.5084 ANGLE = 58440.8481 DIHED = 77381.4093 1-4 NB = 25563.4413 1-4 EEL = 341040.5208 VDWAALS = 217109.9664 EELEC = -2800754.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 83277.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526657.2198 EKtot = 532815.6915 EPtot = -2059472.9113 BOND = 22071.9525 ANGLE = 58703.7736 DIHED = 77384.8610 1-4 NB = 25618.2512 1-4 EEL = 341033.5088 VDWAALS = 217500.6579 EELEC = -2801785.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 83278.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526656.0734 EKtot = 532545.2330 EPtot = -2059201.3064 BOND = 21955.0931 ANGLE = 58631.3875 DIHED = 77438.0217 1-4 NB = 25663.9967 1-4 EEL = 341051.2721 VDWAALS = 217113.3905 EELEC = -2801054.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 83279.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526653.3180 EKtot = 532632.3377 EPtot = -2059285.6557 BOND = 22322.0156 ANGLE = 58870.7461 DIHED = 77337.3532 1-4 NB = 25545.5881 1-4 EEL = 341249.7426 VDWAALS = 217395.2652 EELEC = -2802006.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 83280.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526654.5540 EKtot = 533398.4380 EPtot = -2060052.9919 BOND = 22073.4733 ANGLE = 58622.8323 DIHED = 77294.6280 1-4 NB = 25697.1463 1-4 EEL = 341045.7225 VDWAALS = 217505.1270 EELEC = -2802291.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 83281.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526653.8823 EKtot = 533096.6404 EPtot = -2059750.5227 BOND = 22150.3431 ANGLE = 58559.9035 DIHED = 77299.3600 1-4 NB = 25588.5789 1-4 EEL = 341084.2987 VDWAALS = 217285.5940 EELEC = -2801718.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 83282.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526656.2704 EKtot = 533567.4936 EPtot = -2060223.7641 BOND = 22138.4465 ANGLE = 58579.6932 DIHED = 77353.5491 1-4 NB = 25602.7958 1-4 EEL = 341045.2796 VDWAALS = 217223.5791 EELEC = -2802167.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 83283.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526653.9676 EKtot = 533030.0481 EPtot = -2059684.0157 BOND = 22085.6930 ANGLE = 58615.5527 DIHED = 77349.5649 1-4 NB = 25623.5840 1-4 EEL = 341127.6916 VDWAALS = 216704.5949 EELEC = -2801190.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 83284.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526652.8536 EKtot = 533304.1496 EPtot = -2059957.0033 BOND = 22282.2103 ANGLE = 58811.0992 DIHED = 77129.1740 1-4 NB = 25508.9234 1-4 EEL = 340948.0558 VDWAALS = 217389.7945 EELEC = -2802026.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 83285.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526654.9245 EKtot = 533567.8570 EPtot = -2060222.7815 BOND = 21922.6263 ANGLE = 58828.3913 DIHED = 77527.4251 1-4 NB = 25627.4771 1-4 EEL = 341210.2654 VDWAALS = 218879.6854 EELEC = -2804218.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 83286.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526656.1179 EKtot = 533384.3374 EPtot = -2060040.4552 BOND = 22001.8572 ANGLE = 58561.0227 DIHED = 77472.2999 1-4 NB = 25614.2257 1-4 EEL = 341124.9486 VDWAALS = 216244.9827 EELEC = -2801059.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 83287.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526651.9070 EKtot = 532681.1043 EPtot = -2059333.0113 BOND = 21972.2808 ANGLE = 59268.4787 DIHED = 77432.7030 1-4 NB = 25562.7337 1-4 EEL = 340935.4976 VDWAALS = 217726.9686 EELEC = -2802231.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 83288.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526655.5252 EKtot = 532732.8313 EPtot = -2059388.3565 BOND = 22000.5175 ANGLE = 58529.4727 DIHED = 77292.5536 1-4 NB = 25730.1848 1-4 EEL = 341033.0646 VDWAALS = 217068.0301 EELEC = -2801042.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 83289.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526656.2149 EKtot = 532774.4994 EPtot = -2059430.7143 BOND = 22158.1739 ANGLE = 58677.4793 DIHED = 77368.3373 1-4 NB = 25692.8974 1-4 EEL = 341018.5902 VDWAALS = 215404.7413 EELEC = -2799750.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 83290.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526655.4988 EKtot = 533027.9678 EPtot = -2059683.4666 BOND = 22014.8859 ANGLE = 58806.1557 DIHED = 77420.8345 1-4 NB = 25576.3502 1-4 EEL = 341047.0108 VDWAALS = 217805.0696 EELEC = -2802353.7732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 83291.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526654.1825 EKtot = 533205.9730 EPtot = -2059860.1554 BOND = 21939.8148 ANGLE = 58924.5638 DIHED = 77392.4896 1-4 NB = 25703.4715 1-4 EEL = 341356.3438 VDWAALS = 218075.0871 EELEC = -2803251.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 83292.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526650.4215 EKtot = 532425.5681 EPtot = -2059075.9895 BOND = 22311.9683 ANGLE = 58647.0834 DIHED = 77199.9272 1-4 NB = 25566.9245 1-4 EEL = 341285.1033 VDWAALS = 216788.7110 EELEC = -2800875.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 83293.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526662.6489 EKtot = 532816.3123 EPtot = -2059478.9613 BOND = 22075.1930 ANGLE = 58608.4876 DIHED = 77519.7721 1-4 NB = 25568.5910 1-4 EEL = 340972.0135 VDWAALS = 217655.2222 EELEC = -2801878.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 83294.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526651.1004 EKtot = 532812.5106 EPtot = -2059463.6109 BOND = 22250.7565 ANGLE = 58626.9365 DIHED = 77348.1174 1-4 NB = 25682.0382 1-4 EEL = 341244.1078 VDWAALS = 216445.7900 EELEC = -2801061.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 83295.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526653.4235 EKtot = 533524.6765 EPtot = -2060178.1000 BOND = 22044.4850 ANGLE = 58339.2841 DIHED = 77452.4908 1-4 NB = 25744.0575 1-4 EEL = 341357.3539 VDWAALS = 216503.0721 EELEC = -2801618.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 83296.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526656.1823 EKtot = 532540.1427 EPtot = -2059196.3249 BOND = 22352.0290 ANGLE = 58677.5092 DIHED = 77289.7284 1-4 NB = 25645.1997 1-4 EEL = 341342.6072 VDWAALS = 216455.3331 EELEC = -2800958.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 83297.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526661.4547 EKtot = 533469.0269 EPtot = -2060130.4816 BOND = 21910.4094 ANGLE = 58231.3736 DIHED = 77415.3208 1-4 NB = 25693.3815 1-4 EEL = 341186.4096 VDWAALS = 217890.2519 EELEC = -2802457.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 83298.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526657.0642 EKtot = 532906.1358 EPtot = -2059563.2001 BOND = 22251.7342 ANGLE = 58526.4394 DIHED = 77292.2565 1-4 NB = 25557.6141 1-4 EEL = 341221.8057 VDWAALS = 217501.9869 EELEC = -2801915.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 83299.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526648.7123 EKtot = 533295.2156 EPtot = -2059943.9279 BOND = 22123.9972 ANGLE = 58687.9799 DIHED = 77506.6090 1-4 NB = 25557.5001 1-4 EEL = 341143.6183 VDWAALS = 217609.7399 EELEC = -2802573.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 83300.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526658.5629 EKtot = 533406.9423 EPtot = -2060065.5052 BOND = 22141.9640 ANGLE = 58116.9063 DIHED = 77304.7879 1-4 NB = 25675.1246 1-4 EEL = 341416.3248 VDWAALS = 216808.7651 EELEC = -2801529.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 83301.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526658.2069 EKtot = 533636.7227 EPtot = -2060294.9296 BOND = 22033.2978 ANGLE = 58460.6353 DIHED = 77270.2727 1-4 NB = 25601.7268 1-4 EEL = 341075.3037 VDWAALS = 216542.9903 EELEC = -2801279.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 83302.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526654.4102 EKtot = 533896.5248 EPtot = -2060550.9350 BOND = 22064.5857 ANGLE = 58684.4325 DIHED = 77198.5717 1-4 NB = 25707.3308 1-4 EEL = 341487.2960 VDWAALS = 216626.1834 EELEC = -2802319.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 83303.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526655.0120 EKtot = 532934.2666 EPtot = -2059589.2786 BOND = 22154.8219 ANGLE = 58780.2854 DIHED = 77452.7482 1-4 NB = 25592.7588 1-4 EEL = 341167.9114 VDWAALS = 217424.9543 EELEC = -2802162.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 83304.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526648.7805 EKtot = 533031.5126 EPtot = -2059680.2931 BOND = 22273.5077 ANGLE = 58335.9609 DIHED = 77387.2846 1-4 NB = 25672.0397 1-4 EEL = 341205.1576 VDWAALS = 216625.6788 EELEC = -2801179.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 83305.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526655.0310 EKtot = 532362.3637 EPtot = -2059017.3946 BOND = 22079.6940 ANGLE = 58499.2026 DIHED = 77450.5763 1-4 NB = 25531.9669 1-4 EEL = 341152.0598 VDWAALS = 218418.6079 EELEC = -2802149.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 83306.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526660.0664 EKtot = 532700.0650 EPtot = -2059360.1314 BOND = 22088.1887 ANGLE = 58594.2954 DIHED = 77352.1541 1-4 NB = 25672.5289 1-4 EEL = 341015.4316 VDWAALS = 216550.2788 EELEC = -2800633.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 83307.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526649.7641 EKtot = 533122.9578 EPtot = -2059772.7219 BOND = 22199.3101 ANGLE = 58397.6925 DIHED = 77371.1519 1-4 NB = 25763.8214 1-4 EEL = 341515.1564 VDWAALS = 218346.1104 EELEC = -2803365.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 83308.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526653.9573 EKtot = 533294.0815 EPtot = -2059948.0388 BOND = 22143.8619 ANGLE = 58703.1753 DIHED = 77459.9957 1-4 NB = 25626.4051 1-4 EEL = 341031.0382 VDWAALS = 216737.0901 EELEC = -2801649.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 83309.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526656.8633 EKtot = 533569.9957 EPtot = -2060226.8590 BOND = 22109.3657 ANGLE = 58368.4033 DIHED = 77224.3318 1-4 NB = 25627.5428 1-4 EEL = 341278.7764 VDWAALS = 218505.8440 EELEC = -2803341.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 83310.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526655.7421 EKtot = 532838.5639 EPtot = -2059494.3060 BOND = 21908.0436 ANGLE = 58598.2230 DIHED = 77330.0297 1-4 NB = 25656.3053 1-4 EEL = 341304.4577 VDWAALS = 215688.7954 EELEC = -2799980.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 83311.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526660.5750 EKtot = 532969.7446 EPtot = -2059630.3196 BOND = 22038.4998 ANGLE = 58490.0277 DIHED = 77214.8509 1-4 NB = 25777.8863 1-4 EEL = 341253.6333 VDWAALS = 216791.5141 EELEC = -2801196.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 83312.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526649.7329 EKtot = 533155.4938 EPtot = -2059805.2267 BOND = 22266.0658 ANGLE = 58648.4915 DIHED = 77408.0978 1-4 NB = 25598.6404 1-4 EEL = 340712.8590 VDWAALS = 216824.6931 EELEC = -2801264.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 83313.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526656.4567 EKtot = 533479.9027 EPtot = -2060136.3594 BOND = 21913.0775 ANGLE = 58528.7978 DIHED = 77383.3378 1-4 NB = 25739.9207 1-4 EEL = 341248.3954 VDWAALS = 217360.4271 EELEC = -2802310.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 83314.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526653.0214 EKtot = 532883.5440 EPtot = -2059536.5654 BOND = 22061.4964 ANGLE = 58708.2857 DIHED = 77569.2728 1-4 NB = 25719.8500 1-4 EEL = 341013.7579 VDWAALS = 217201.1524 EELEC = -2801810.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 83315.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526653.3040 EKtot = 533114.3040 EPtot = -2059767.6080 BOND = 21915.8056 ANGLE = 58499.7858 DIHED = 77481.7702 1-4 NB = 25514.7098 1-4 EEL = 341047.8511 VDWAALS = 216635.6803 EELEC = -2800863.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 83316.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526655.9641 EKtot = 533462.8829 EPtot = -2060118.8470 BOND = 22184.1551 ANGLE = 58444.5452 DIHED = 77248.7039 1-4 NB = 25476.6928 1-4 EEL = 341370.3542 VDWAALS = 218005.7743 EELEC = -2802849.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 83317.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526654.3325 EKtot = 531760.6461 EPtot = -2058414.9786 BOND = 22213.2182 ANGLE = 58482.7005 DIHED = 77562.9305 1-4 NB = 25739.4342 1-4 EEL = 341301.6202 VDWAALS = 217015.4945 EELEC = -2800730.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 83318.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526656.3455 EKtot = 532678.6498 EPtot = -2059334.9953 BOND = 22067.3257 ANGLE = 58449.7729 DIHED = 77256.2207 1-4 NB = 25658.3305 1-4 EEL = 341322.4690 VDWAALS = 217750.2958 EELEC = -2801839.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 83319.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526652.1925 EKtot = 533130.1243 EPtot = -2059782.3168 BOND = 22264.2472 ANGLE = 58460.3980 DIHED = 77345.5010 1-4 NB = 25712.2776 1-4 EEL = 341205.7502 VDWAALS = 217119.4670 EELEC = -2801889.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 83320.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526652.0639 EKtot = 532882.6547 EPtot = -2059534.7186 BOND = 22193.1567 ANGLE = 58766.9476 DIHED = 77439.0770 1-4 NB = 25579.6433 1-4 EEL = 340990.5008 VDWAALS = 215566.2217 EELEC = -2800070.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 83321.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526654.5801 EKtot = 532896.2593 EPtot = -2059550.8394 BOND = 21999.4209 ANGLE = 58608.6642 DIHED = 77443.0721 1-4 NB = 25722.4836 1-4 EEL = 340953.0067 VDWAALS = 216255.8436 EELEC = -2800533.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 83322.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526653.3648 EKtot = 533690.7920 EPtot = -2060344.1568 BOND = 22078.5373 ANGLE = 58545.3836 DIHED = 77181.5786 1-4 NB = 25553.7782 1-4 EEL = 341017.7501 VDWAALS = 215886.8162 EELEC = -2800608.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 83323.000 TEMP(K) = 349.23 PRESS = 0.0 Etot = -1526653.8495 EKtot = 534220.6624 EPtot = -2060874.5119 BOND = 21977.8684 ANGLE = 58439.9161 DIHED = 77216.2985 1-4 NB = 25669.0660 1-4 EEL = 341445.5182 VDWAALS = 217271.0599 EELEC = -2802894.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 83324.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526651.9286 EKtot = 532999.7952 EPtot = -2059651.7238 BOND = 22119.6850 ANGLE = 58483.7327 DIHED = 77466.8622 1-4 NB = 25638.9854 1-4 EEL = 341122.0040 VDWAALS = 217192.9327 EELEC = -2801675.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 83325.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526656.2904 EKtot = 533673.2063 EPtot = -2060329.4967 BOND = 21902.3819 ANGLE = 58545.8830 DIHED = 77074.7488 1-4 NB = 25666.1117 1-4 EEL = 341318.0910 VDWAALS = 217915.9882 EELEC = -2802752.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 83326.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526649.8886 EKtot = 532760.6420 EPtot = -2059410.5306 BOND = 22096.9652 ANGLE = 58447.6492 DIHED = 77448.1134 1-4 NB = 25657.7984 1-4 EEL = 341016.3880 VDWAALS = 216130.4071 EELEC = -2800207.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 83327.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526659.1632 EKtot = 533428.1920 EPtot = -2060087.3552 BOND = 21966.0239 ANGLE = 58440.4069 DIHED = 77352.1421 1-4 NB = 25784.9553 1-4 EEL = 341029.2588 VDWAALS = 217361.4687 EELEC = -2802021.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 83328.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526650.3751 EKtot = 532248.6583 EPtot = -2058899.0334 BOND = 21943.9146 ANGLE = 58665.5385 DIHED = 77355.1073 1-4 NB = 25770.7414 1-4 EEL = 341269.9010 VDWAALS = 217018.7393 EELEC = -2800922.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 83329.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526662.6598 EKtot = 533800.4616 EPtot = -2060463.1214 BOND = 22099.8153 ANGLE = 58268.2910 DIHED = 77375.9327 1-4 NB = 25798.5829 1-4 EEL = 341332.9147 VDWAALS = 217194.0033 EELEC = -2802532.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 83330.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526658.2356 EKtot = 533779.2285 EPtot = -2060437.4642 BOND = 22262.3301 ANGLE = 58085.5935 DIHED = 77467.9950 1-4 NB = 25665.8600 1-4 EEL = 341336.8474 VDWAALS = 217268.1961 EELEC = -2802524.2861 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) = 83331.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526655.1361 EKtot = 532720.1602 EPtot = -2059375.2963 BOND = 22094.2167 ANGLE = 58574.8053 DIHED = 77299.6164 1-4 NB = 25691.9935 1-4 EEL = 340916.2473 VDWAALS = 216738.3261 EELEC = -2800690.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 83332.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526658.4968 EKtot = 533187.1528 EPtot = -2059845.6496 BOND = 22103.7488 ANGLE = 58677.8733 DIHED = 77270.4339 1-4 NB = 25690.2863 1-4 EEL = 341086.6723 VDWAALS = 218309.3426 EELEC = -2802984.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 83333.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526660.1037 EKtot = 533795.0455 EPtot = -2060455.1493 BOND = 22002.7073 ANGLE = 58522.1464 DIHED = 77201.9410 1-4 NB = 25607.9054 1-4 EEL = 341206.6595 VDWAALS = 216958.5722 EELEC = -2801955.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 83334.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526661.0709 EKtot = 532782.2836 EPtot = -2059443.3545 BOND = 22126.5132 ANGLE = 58405.6145 DIHED = 77427.3643 1-4 NB = 25630.7629 1-4 EEL = 341086.3790 VDWAALS = 217283.2722 EELEC = -2801403.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 83335.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526662.5907 EKtot = 533128.8247 EPtot = -2059791.4153 BOND = 21902.6963 ANGLE = 58564.0006 DIHED = 77498.3231 1-4 NB = 25567.4395 1-4 EEL = 341254.4714 VDWAALS = 216610.4798 EELEC = -2801188.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 83336.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526658.7236 EKtot = 532865.1667 EPtot = -2059523.8903 BOND = 21898.6768 ANGLE = 58662.8646 DIHED = 77301.3720 1-4 NB = 25846.4613 1-4 EEL = 341402.9645 VDWAALS = 217912.2593 EELEC = -2802548.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 83337.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526653.9621 EKtot = 533040.2087 EPtot = -2059694.1707 BOND = 21845.4652 ANGLE = 58912.5260 DIHED = 77424.0317 1-4 NB = 25805.3751 1-4 EEL = 341221.1848 VDWAALS = 217890.5388 EELEC = -2802793.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 83338.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526654.3417 EKtot = 533414.5491 EPtot = -2060068.8908 BOND = 22015.0389 ANGLE = 59021.0244 DIHED = 77276.9743 1-4 NB = 25739.0952 1-4 EEL = 341143.4596 VDWAALS = 218486.1736 EELEC = -2803750.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 83339.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526653.2415 EKtot = 533341.6724 EPtot = -2059994.9139 BOND = 22168.9811 ANGLE = 58332.8454 DIHED = 77424.5379 1-4 NB = 25604.3150 1-4 EEL = 341191.3118 VDWAALS = 216768.6766 EELEC = -2801485.5818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 83340.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526651.5449 EKtot = 532952.6536 EPtot = -2059604.1985 BOND = 22027.3296 ANGLE = 58773.9099 DIHED = 77315.6503 1-4 NB = 25586.2901 1-4 EEL = 341165.2387 VDWAALS = 217008.1631 EELEC = -2801480.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 83341.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526652.0533 EKtot = 532491.9904 EPtot = -2059144.0437 BOND = 22180.4828 ANGLE = 58628.8647 DIHED = 77186.0558 1-4 NB = 25585.4771 1-4 EEL = 341113.8503 VDWAALS = 216974.8167 EELEC = -2800813.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 83342.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526650.0055 EKtot = 532894.9209 EPtot = -2059544.9264 BOND = 22241.8426 ANGLE = 58724.4718 DIHED = 77378.7902 1-4 NB = 25578.3525 1-4 EEL = 341087.8490 VDWAALS = 217737.9780 EELEC = -2802294.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 83343.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526659.0820 EKtot = 533378.8056 EPtot = -2060037.8877 BOND = 22033.0897 ANGLE = 58762.2963 DIHED = 77366.0525 1-4 NB = 25571.9424 1-4 EEL = 340928.9619 VDWAALS = 215671.6597 EELEC = -2800371.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 83344.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526661.9345 EKtot = 532757.8714 EPtot = -2059419.8059 BOND = 22425.5151 ANGLE = 58363.5030 DIHED = 77346.4119 1-4 NB = 25639.5998 1-4 EEL = 341141.9297 VDWAALS = 217463.4773 EELEC = -2801800.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 83345.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526657.8468 EKtot = 533850.4942 EPtot = -2060508.3411 BOND = 22223.5107 ANGLE = 58250.0802 DIHED = 77302.9568 1-4 NB = 25592.4202 1-4 EEL = 341059.1658 VDWAALS = 217014.9804 EELEC = -2801951.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 83346.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526655.6141 EKtot = 533132.8393 EPtot = -2059788.4535 BOND = 21975.1533 ANGLE = 58877.1373 DIHED = 77383.8559 1-4 NB = 25650.0908 1-4 EEL = 341178.8033 VDWAALS = 217351.0211 EELEC = -2802204.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 83347.000 TEMP(K) = 347.51 PRESS = 0.0 Etot = -1526655.0418 EKtot = 531601.3274 EPtot = -2058256.3692 BOND = 22063.9757 ANGLE = 58884.1149 DIHED = 77247.1049 1-4 NB = 25742.4241 1-4 EEL = 341151.7729 VDWAALS = 216875.5947 EELEC = -2800221.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 83348.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526659.7096 EKtot = 533334.5995 EPtot = -2059994.3091 BOND = 21993.5036 ANGLE = 58709.5192 DIHED = 77286.7097 1-4 NB = 25625.7982 1-4 EEL = 341244.5558 VDWAALS = 217563.7623 EELEC = -2802418.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 83349.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526658.6217 EKtot = 533781.8342 EPtot = -2060440.4559 BOND = 21801.1714 ANGLE = 58606.5899 DIHED = 77311.9477 1-4 NB = 25547.6669 1-4 EEL = 341248.7641 VDWAALS = 216392.6049 EELEC = -2801349.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 83350.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526654.4629 EKtot = 532641.2391 EPtot = -2059295.7020 BOND = 22142.5084 ANGLE = 58667.6602 DIHED = 77185.5442 1-4 NB = 25592.9448 1-4 EEL = 341281.6879 VDWAALS = 215836.7883 EELEC = -2800002.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 83351.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526653.7960 EKtot = 533330.5057 EPtot = -2059984.3017 BOND = 21956.2870 ANGLE = 58730.9745 DIHED = 77445.5856 1-4 NB = 25569.5677 1-4 EEL = 341192.6389 VDWAALS = 217890.4080 EELEC = -2802769.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 83352.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526652.3213 EKtot = 533410.8722 EPtot = -2060063.1934 BOND = 22201.7601 ANGLE = 58473.7115 DIHED = 77341.4503 1-4 NB = 25630.5321 1-4 EEL = 341179.1821 VDWAALS = 216713.2712 EELEC = -2801603.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 83353.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526652.3412 EKtot = 532619.4464 EPtot = -2059271.7876 BOND = 22185.7419 ANGLE = 58528.0737 DIHED = 77282.4403 1-4 NB = 25637.0858 1-4 EEL = 341175.7215 VDWAALS = 217184.1810 EELEC = -2801265.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 83354.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526656.9332 EKtot = 533533.0877 EPtot = -2060190.0209 BOND = 22110.3507 ANGLE = 58580.7023 DIHED = 77075.5751 1-4 NB = 25641.9376 1-4 EEL = 341283.6694 VDWAALS = 216024.1013 EELEC = -2800906.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 83355.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526654.7443 EKtot = 532795.0572 EPtot = -2059449.8015 BOND = 22137.3439 ANGLE = 58551.1119 DIHED = 77348.4028 1-4 NB = 25677.2967 1-4 EEL = 341185.7705 VDWAALS = 217018.1230 EELEC = -2801367.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 83356.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526659.0656 EKtot = 533144.5797 EPtot = -2059803.6453 BOND = 22059.8433 ANGLE = 58384.1996 DIHED = 77108.0688 1-4 NB = 25695.8383 1-4 EEL = 341501.6975 VDWAALS = 219092.6395 EELEC = -2803645.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 83357.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526652.6345 EKtot = 533093.0965 EPtot = -2059745.7311 BOND = 22210.2845 ANGLE = 58623.0402 DIHED = 77364.0205 1-4 NB = 25543.8553 1-4 EEL = 341180.5562 VDWAALS = 217295.8993 EELEC = -2801963.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 83358.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526653.8538 EKtot = 533472.4611 EPtot = -2060126.3150 BOND = 22039.9982 ANGLE = 58374.3302 DIHED = 77384.8851 1-4 NB = 25626.1921 1-4 EEL = 341226.9728 VDWAALS = 216795.4615 EELEC = -2801574.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 83359.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526659.9947 EKtot = 533206.0758 EPtot = -2059866.0705 BOND = 22120.0533 ANGLE = 58879.9447 DIHED = 77183.0955 1-4 NB = 25575.4774 1-4 EEL = 341118.8880 VDWAALS = 217173.6489 EELEC = -2801917.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 83360.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526652.9673 EKtot = 533596.7001 EPtot = -2060249.6674 BOND = 22402.5939 ANGLE = 58779.8455 DIHED = 77397.7545 1-4 NB = 25488.2003 1-4 EEL = 341217.0326 VDWAALS = 216952.4753 EELEC = -2802487.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 83361.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526658.3283 EKtot = 533235.3852 EPtot = -2059893.7135 BOND = 22017.7002 ANGLE = 58402.4266 DIHED = 77198.6198 1-4 NB = 25676.9783 1-4 EEL = 340868.5376 VDWAALS = 216699.6189 EELEC = -2800757.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 83362.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526652.2598 EKtot = 532721.0817 EPtot = -2059373.3415 BOND = 21818.5066 ANGLE = 58726.7158 DIHED = 77401.9574 1-4 NB = 25678.9533 1-4 EEL = 341293.0931 VDWAALS = 216753.7216 EELEC = -2801046.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 83363.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526652.7352 EKtot = 533820.2777 EPtot = -2060473.0129 BOND = 22203.3569 ANGLE = 58721.1236 DIHED = 77163.5274 1-4 NB = 25606.3432 1-4 EEL = 341152.1748 VDWAALS = 217229.4361 EELEC = -2802548.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 83364.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526652.7676 EKtot = 532560.3641 EPtot = -2059213.1317 BOND = 22192.4456 ANGLE = 58536.1602 DIHED = 77273.3272 1-4 NB = 25663.8103 1-4 EEL = 341302.1181 VDWAALS = 216508.0034 EELEC = -2800688.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 83365.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526656.8452 EKtot = 533321.7609 EPtot = -2059978.6061 BOND = 22293.7040 ANGLE = 58616.4506 DIHED = 77380.5442 1-4 NB = 25589.0728 1-4 EEL = 341263.6277 VDWAALS = 217889.4783 EELEC = -2803011.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 83366.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526659.2450 EKtot = 532883.8358 EPtot = -2059543.0807 BOND = 22289.8696 ANGLE = 58577.8829 DIHED = 77288.9665 1-4 NB = 25534.8675 1-4 EEL = 341033.5200 VDWAALS = 216081.1214 EELEC = -2800349.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 83367.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526659.6243 EKtot = 533276.9976 EPtot = -2059936.6219 BOND = 21857.2305 ANGLE = 58654.2887 DIHED = 77413.4826 1-4 NB = 25618.1702 1-4 EEL = 341030.1554 VDWAALS = 216983.0002 EELEC = -2801492.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 83368.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526652.6323 EKtot = 532246.2078 EPtot = -2058898.8402 BOND = 22328.4390 ANGLE = 58813.2456 DIHED = 77210.7402 1-4 NB = 25614.0207 1-4 EEL = 341260.2539 VDWAALS = 216570.9129 EELEC = -2800696.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 83369.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526655.3583 EKtot = 533177.0263 EPtot = -2059832.3846 BOND = 22038.0551 ANGLE = 58760.6684 DIHED = 77210.0845 1-4 NB = 25686.7499 1-4 EEL = 341253.9634 VDWAALS = 217577.2687 EELEC = -2802359.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 83370.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526653.7865 EKtot = 533132.9810 EPtot = -2059786.7674 BOND = 22186.5634 ANGLE = 58207.5594 DIHED = 77424.5738 1-4 NB = 25590.1956 1-4 EEL = 341124.9792 VDWAALS = 217609.3874 EELEC = -2801930.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 83371.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526651.2199 EKtot = 532881.3198 EPtot = -2059532.5397 BOND = 21942.8909 ANGLE = 58548.2490 DIHED = 77205.6295 1-4 NB = 25733.4382 1-4 EEL = 341193.5398 VDWAALS = 215815.8432 EELEC = -2799972.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 83372.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526653.9913 EKtot = 533409.4562 EPtot = -2060063.4476 BOND = 21959.9769 ANGLE = 58429.7623 DIHED = 77259.9921 1-4 NB = 25715.0465 1-4 EEL = 341285.1464 VDWAALS = 217397.9920 EELEC = -2802111.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 83373.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526655.4250 EKtot = 533838.0931 EPtot = -2060493.5180 BOND = 22042.8718 ANGLE = 58902.1403 DIHED = 77418.6027 1-4 NB = 25661.5626 1-4 EEL = 341258.1355 VDWAALS = 217295.2061 EELEC = -2803072.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 83374.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526656.5314 EKtot = 533017.2992 EPtot = -2059673.8306 BOND = 22103.7090 ANGLE = 58423.7223 DIHED = 77460.3723 1-4 NB = 25630.9723 1-4 EEL = 341427.0969 VDWAALS = 216736.0767 EELEC = -2801455.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 83375.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526655.6973 EKtot = 532896.4496 EPtot = -2059552.1468 BOND = 21988.9460 ANGLE = 58309.4890 DIHED = 77225.5969 1-4 NB = 25608.9581 1-4 EEL = 340982.2558 VDWAALS = 217145.3379 EELEC = -2800812.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 83376.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526657.3436 EKtot = 532992.6788 EPtot = -2059650.0223 BOND = 22000.7633 ANGLE = 58533.2718 DIHED = 77447.3762 1-4 NB = 25639.5512 1-4 EEL = 341123.8582 VDWAALS = 217670.2271 EELEC = -2802065.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 83377.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526652.4648 EKtot = 532305.6328 EPtot = -2058958.0977 BOND = 21991.4230 ANGLE = 58893.2885 DIHED = 77283.8365 1-4 NB = 25579.0453 1-4 EEL = 341222.0352 VDWAALS = 217186.6190 EELEC = -2801114.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 83378.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526652.3728 EKtot = 532404.3169 EPtot = -2059056.6897 BOND = 22180.7249 ANGLE = 58653.0096 DIHED = 77532.6284 1-4 NB = 25718.4412 1-4 EEL = 341162.2444 VDWAALS = 218436.1386 EELEC = -2802739.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 83379.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526652.7657 EKtot = 533594.9251 EPtot = -2060247.6908 BOND = 22264.8090 ANGLE = 58453.5556 DIHED = 77358.7055 1-4 NB = 25630.1196 1-4 EEL = 341191.1977 VDWAALS = 216457.4136 EELEC = -2801603.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 83380.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526651.9200 EKtot = 532866.3653 EPtot = -2059518.2854 BOND = 22064.5623 ANGLE = 58866.9366 DIHED = 77280.6900 1-4 NB = 25647.2014 1-4 EEL = 341166.2559 VDWAALS = 216728.7840 EELEC = -2801272.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 83381.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526658.4961 EKtot = 533078.4783 EPtot = -2059736.9743 BOND = 22082.4574 ANGLE = 58498.7404 DIHED = 77250.4225 1-4 NB = 25612.3223 1-4 EEL = 341317.9797 VDWAALS = 216386.4955 EELEC = -2800885.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 83382.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526654.4567 EKtot = 533179.9458 EPtot = -2059834.4025 BOND = 22004.2187 ANGLE = 58412.3627 DIHED = 77383.3357 1-4 NB = 25705.1726 1-4 EEL = 341295.8530 VDWAALS = 216790.0683 EELEC = -2801425.4136 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) = 83383.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526649.6556 EKtot = 532709.7680 EPtot = -2059359.4236 BOND = 22220.7516 ANGLE = 58514.6840 DIHED = 77312.8347 1-4 NB = 25668.9477 1-4 EEL = 341167.7456 VDWAALS = 217599.4161 EELEC = -2801843.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 83384.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526663.0610 EKtot = 533699.0442 EPtot = -2060362.1052 BOND = 22132.9737 ANGLE = 58614.9259 DIHED = 77384.3698 1-4 NB = 25541.7608 1-4 EEL = 340938.7885 VDWAALS = 217059.1916 EELEC = -2802034.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 83385.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526652.6065 EKtot = 533139.0367 EPtot = -2059791.6432 BOND = 22061.0334 ANGLE = 58731.2621 DIHED = 77431.4412 1-4 NB = 25600.5134 1-4 EEL = 341334.9398 VDWAALS = 218048.0861 EELEC = -2802998.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 83386.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526650.4803 EKtot = 532529.8575 EPtot = -2059180.3379 BOND = 22185.5282 ANGLE = 58697.5527 DIHED = 77492.5977 1-4 NB = 25627.1064 1-4 EEL = 341124.4351 VDWAALS = 216593.2514 EELEC = -2800900.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 83387.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526656.9409 EKtot = 533430.3150 EPtot = -2060087.2559 BOND = 22213.8731 ANGLE = 58503.3097 DIHED = 77320.3799 1-4 NB = 25607.1733 1-4 EEL = 341288.4935 VDWAALS = 217005.0329 EELEC = -2802025.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 83388.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526659.5707 EKtot = 532982.5754 EPtot = -2059642.1461 BOND = 22212.5479 ANGLE = 58458.8249 DIHED = 77374.7580 1-4 NB = 25619.8124 1-4 EEL = 341011.3813 VDWAALS = 215854.2605 EELEC = -2800173.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 83389.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526657.0782 EKtot = 533354.6482 EPtot = -2060011.7264 BOND = 22371.1391 ANGLE = 58615.3993 DIHED = 77397.9434 1-4 NB = 25689.7908 1-4 EEL = 341415.7028 VDWAALS = 218910.2524 EELEC = -2804411.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 83390.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526654.6739 EKtot = 533170.5873 EPtot = -2059825.2612 BOND = 22082.6507 ANGLE = 58764.5737 DIHED = 77292.2948 1-4 NB = 25745.3798 1-4 EEL = 341582.6339 VDWAALS = 217102.2455 EELEC = -2802395.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 83391.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526646.5161 EKtot = 532624.1235 EPtot = -2059270.6396 BOND = 22138.1871 ANGLE = 58916.4967 DIHED = 77469.4541 1-4 NB = 25753.1487 1-4 EEL = 341172.4327 VDWAALS = 217430.9230 EELEC = -2802151.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 83392.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526656.5358 EKtot = 533370.5914 EPtot = -2060027.1272 BOND = 22223.1778 ANGLE = 58528.1324 DIHED = 77327.8630 1-4 NB = 25599.8041 1-4 EEL = 341239.6939 VDWAALS = 217625.3733 EELEC = -2802571.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 83393.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526653.3994 EKtot = 532826.7751 EPtot = -2059480.1744 BOND = 22333.8339 ANGLE = 58753.2284 DIHED = 77464.1790 1-4 NB = 25513.0190 1-4 EEL = 340866.7747 VDWAALS = 215995.8844 EELEC = -2800407.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 83394.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526655.9298 EKtot = 533637.4063 EPtot = -2060293.3361 BOND = 22063.5992 ANGLE = 58486.5469 DIHED = 77443.3222 1-4 NB = 25734.8951 1-4 EEL = 341163.7846 VDWAALS = 217142.2993 EELEC = -2802327.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 83395.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526651.2331 EKtot = 532499.1214 EPtot = -2059150.3545 BOND = 22297.0167 ANGLE = 59023.7394 DIHED = 77361.1984 1-4 NB = 25554.3524 1-4 EEL = 341020.7516 VDWAALS = 216109.4254 EELEC = -2800516.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 83396.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526658.5523 EKtot = 533209.5277 EPtot = -2059868.0800 BOND = 22222.0363 ANGLE = 58669.1653 DIHED = 77313.7882 1-4 NB = 25595.3033 1-4 EEL = 340896.0318 VDWAALS = 217389.7517 EELEC = -2801954.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 83397.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526654.2881 EKtot = 533963.9684 EPtot = -2060618.2565 BOND = 21973.2643 ANGLE = 58772.7114 DIHED = 77303.9494 1-4 NB = 25627.2092 1-4 EEL = 341172.8579 VDWAALS = 217027.9892 EELEC = -2802496.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 83398.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526658.3462 EKtot = 533057.2659 EPtot = -2059715.6121 BOND = 21917.4070 ANGLE = 58789.8786 DIHED = 77429.1339 1-4 NB = 25627.9396 1-4 EEL = 341188.5790 VDWAALS = 216845.8773 EELEC = -2801514.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 83399.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526656.7666 EKtot = 533820.7882 EPtot = -2060477.5549 BOND = 22081.9179 ANGLE = 58682.7145 DIHED = 77425.3371 1-4 NB = 25680.2442 1-4 EEL = 341108.9597 VDWAALS = 216639.6024 EELEC = -2802096.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 83400.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526655.2441 EKtot = 533913.9718 EPtot = -2060569.2159 BOND = 22315.9905 ANGLE = 58700.1237 DIHED = 77377.3283 1-4 NB = 25628.2538 1-4 EEL = 340885.1869 VDWAALS = 217544.5168 EELEC = -2803020.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 83401.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526653.7323 EKtot = 533519.3216 EPtot = -2060173.0540 BOND = 22100.7991 ANGLE = 58629.8914 DIHED = 77305.7670 1-4 NB = 25824.2307 1-4 EEL = 341245.7890 VDWAALS = 216033.9106 EELEC = -2801313.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 83402.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526653.5403 EKtot = 533038.1197 EPtot = -2059691.6600 BOND = 22363.5771 ANGLE = 58714.7687 DIHED = 77288.4715 1-4 NB = 25655.4180 1-4 EEL = 341110.9178 VDWAALS = 217669.0374 EELEC = -2802493.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 83403.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526652.6008 EKtot = 533199.8971 EPtot = -2059852.4978 BOND = 22167.1867 ANGLE = 58734.3962 DIHED = 77430.5279 1-4 NB = 25646.6005 1-4 EEL = 340821.6057 VDWAALS = 216417.0509 EELEC = -2801069.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 83404.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526652.7012 EKtot = 533408.9022 EPtot = -2060061.6034 BOND = 22266.4935 ANGLE = 58508.2640 DIHED = 77329.0798 1-4 NB = 25741.1033 1-4 EEL = 341184.8800 VDWAALS = 217221.7547 EELEC = -2802313.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 83405.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526657.5303 EKtot = 532880.7426 EPtot = -2059538.2729 BOND = 22215.5413 ANGLE = 58561.8594 DIHED = 77481.9796 1-4 NB = 25601.4725 1-4 EEL = 341157.4161 VDWAALS = 217184.5954 EELEC = -2801741.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 83406.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526649.1738 EKtot = 533198.9293 EPtot = -2059848.1031 BOND = 22084.8525 ANGLE = 58666.4287 DIHED = 77381.7685 1-4 NB = 25587.1137 1-4 EEL = 341105.4505 VDWAALS = 218096.1640 EELEC = -2802769.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 83407.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526659.8863 EKtot = 533387.9422 EPtot = -2060047.8285 BOND = 22023.6975 ANGLE = 58526.6992 DIHED = 77353.4554 1-4 NB = 25549.8223 1-4 EEL = 341009.5106 VDWAALS = 216802.8729 EELEC = -2801313.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 83408.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526656.3246 EKtot = 532778.5393 EPtot = -2059434.8639 BOND = 22007.1284 ANGLE = 58920.4636 DIHED = 77415.8662 1-4 NB = 25637.5315 1-4 EEL = 341140.3319 VDWAALS = 215289.2500 EELEC = -2799845.4356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 83409.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526659.9309 EKtot = 533274.0412 EPtot = -2059933.9721 BOND = 22055.0673 ANGLE = 58591.8118 DIHED = 77177.6194 1-4 NB = 25722.9102 1-4 EEL = 341500.5060 VDWAALS = 216063.2749 EELEC = -2801045.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 83410.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526662.6848 EKtot = 532651.7588 EPtot = -2059314.4436 BOND = 22048.1248 ANGLE = 58395.9255 DIHED = 77397.7912 1-4 NB = 25643.2257 1-4 EEL = 341264.5114 VDWAALS = 216323.4315 EELEC = -2800387.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 83411.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526656.3907 EKtot = 532839.1857 EPtot = -2059495.5764 BOND = 22194.9918 ANGLE = 58863.0638 DIHED = 77417.6107 1-4 NB = 25624.8246 1-4 EEL = 341077.8307 VDWAALS = 216926.7948 EELEC = -2801600.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 83412.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526652.9041 EKtot = 532706.0946 EPtot = -2059358.9987 BOND = 22020.3603 ANGLE = 59093.8014 DIHED = 77303.7269 1-4 NB = 25663.7419 1-4 EEL = 341246.4552 VDWAALS = 215778.5615 EELEC = -2800465.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 83413.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526656.0553 EKtot = 532958.8654 EPtot = -2059614.9207 BOND = 21915.7972 ANGLE = 58766.0358 DIHED = 77284.4197 1-4 NB = 25700.2449 1-4 EEL = 341281.8416 VDWAALS = 215965.7649 EELEC = -2800529.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 83414.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526656.1685 EKtot = 533512.2494 EPtot = -2060168.4179 BOND = 22072.7588 ANGLE = 58712.7931 DIHED = 77175.3036 1-4 NB = 25582.6386 1-4 EEL = 341199.4212 VDWAALS = 216793.0305 EELEC = -2801704.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 83415.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526658.7541 EKtot = 532809.4262 EPtot = -2059468.1803 BOND = 22018.1367 ANGLE = 58568.5967 DIHED = 77395.4909 1-4 NB = 25704.5332 1-4 EEL = 341111.8122 VDWAALS = 217938.7362 EELEC = -2802205.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 83416.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526653.5759 EKtot = 532845.7582 EPtot = -2059499.3340 BOND = 22097.8282 ANGLE = 58617.9856 DIHED = 77133.9307 1-4 NB = 25693.7053 1-4 EEL = 341154.8806 VDWAALS = 217836.1649 EELEC = -2802033.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 83417.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526664.9877 EKtot = 533480.0338 EPtot = -2060145.0215 BOND = 21997.8805 ANGLE = 58579.2459 DIHED = 77267.3131 1-4 NB = 25683.3693 1-4 EEL = 341084.5634 VDWAALS = 216420.3964 EELEC = -2801177.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 83418.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526654.2860 EKtot = 532958.3831 EPtot = -2059612.6691 BOND = 22081.4311 ANGLE = 58707.9904 DIHED = 77337.6247 1-4 NB = 25569.4023 1-4 EEL = 341229.3979 VDWAALS = 217011.7042 EELEC = -2801550.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 83419.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526658.4234 EKtot = 533139.3459 EPtot = -2059797.7693 BOND = 22085.5763 ANGLE = 58427.2764 DIHED = 77404.3441 1-4 NB = 25493.9907 1-4 EEL = 341209.8882 VDWAALS = 217553.8488 EELEC = -2801972.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 83420.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526660.0374 EKtot = 532382.7568 EPtot = -2059042.7941 BOND = 22247.0235 ANGLE = 58264.8382 DIHED = 77087.6173 1-4 NB = 25728.9189 1-4 EEL = 341193.3103 VDWAALS = 215984.2278 EELEC = -2799548.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 83421.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526656.3969 EKtot = 533852.3982 EPtot = -2060508.7951 BOND = 22011.9369 ANGLE = 58585.7634 DIHED = 77303.6870 1-4 NB = 25703.4321 1-4 EEL = 341360.7960 VDWAALS = 217768.5138 EELEC = -2803242.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 83422.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526661.1998 EKtot = 533151.8934 EPtot = -2059813.0932 BOND = 22149.6079 ANGLE = 58382.0191 DIHED = 77155.4466 1-4 NB = 25632.5493 1-4 EEL = 341034.8602 VDWAALS = 217546.3603 EELEC = -2801713.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 83423.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526656.0493 EKtot = 533432.7648 EPtot = -2060088.8141 BOND = 22193.8211 ANGLE = 58830.6388 DIHED = 77192.7256 1-4 NB = 25566.9269 1-4 EEL = 341251.9761 VDWAALS = 218862.3297 EELEC = -2803987.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 83424.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526654.3698 EKtot = 532201.4665 EPtot = -2058855.8363 BOND = 22269.5890 ANGLE = 58499.1160 DIHED = 77229.2940 1-4 NB = 25739.8124 1-4 EEL = 341106.3313 VDWAALS = 217576.0413 EELEC = -2801276.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 83425.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526661.1663 EKtot = 533204.7342 EPtot = -2059865.9005 BOND = 22052.5324 ANGLE = 58490.3792 DIHED = 77207.3065 1-4 NB = 25458.9166 1-4 EEL = 341069.1030 VDWAALS = 216515.5067 EELEC = -2800659.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 83426.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526660.6412 EKtot = 533104.4459 EPtot = -2059765.0871 BOND = 21825.5876 ANGLE = 58771.1022 DIHED = 77234.5521 1-4 NB = 25733.9170 1-4 EEL = 341133.9766 VDWAALS = 216176.0495 EELEC = -2800640.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 83427.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526662.1506 EKtot = 532340.4895 EPtot = -2059002.6401 BOND = 22079.1724 ANGLE = 58200.9815 DIHED = 77320.4146 1-4 NB = 25648.1416 1-4 EEL = 341470.8542 VDWAALS = 217433.6606 EELEC = -2801155.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 83428.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526650.2330 EKtot = 532492.9038 EPtot = -2059143.1368 BOND = 21983.2552 ANGLE = 58598.5088 DIHED = 77433.4092 1-4 NB = 25689.0757 1-4 EEL = 341255.0308 VDWAALS = 216984.6514 EELEC = -2801087.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 83429.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526658.0382 EKtot = 533159.8818 EPtot = -2059817.9201 BOND = 22324.0305 ANGLE = 58321.5041 DIHED = 77301.2902 1-4 NB = 25657.9790 1-4 EEL = 340877.6308 VDWAALS = 217214.6040 EELEC = -2801514.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 83430.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526656.0491 EKtot = 533297.2640 EPtot = -2059953.3130 BOND = 22072.5848 ANGLE = 58587.0267 DIHED = 77297.9519 1-4 NB = 25771.8458 1-4 EEL = 340889.7739 VDWAALS = 217495.5658 EELEC = -2802068.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 83431.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526653.7558 EKtot = 533230.8923 EPtot = -2059884.6481 BOND = 22128.9020 ANGLE = 58737.0237 DIHED = 77410.1370 1-4 NB = 25715.5004 1-4 EEL = 340979.9489 VDWAALS = 217065.8645 EELEC = -2801922.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 83432.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526656.9856 EKtot = 533378.1439 EPtot = -2060035.1296 BOND = 22125.1559 ANGLE = 58839.4222 DIHED = 77377.0798 1-4 NB = 25545.3671 1-4 EEL = 340713.5494 VDWAALS = 217463.5065 EELEC = -2802099.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 83433.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526656.1481 EKtot = 532097.2437 EPtot = -2058753.3918 BOND = 22207.2659 ANGLE = 58659.8282 DIHED = 77291.6626 1-4 NB = 25613.7805 1-4 EEL = 341167.6468 VDWAALS = 216577.1100 EELEC = -2800270.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 83434.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526654.5860 EKtot = 532527.1557 EPtot = -2059181.7418 BOND = 22075.0136 ANGLE = 58688.1327 DIHED = 77402.3196 1-4 NB = 25763.4082 1-4 EEL = 341074.5774 VDWAALS = 216166.4795 EELEC = -2800351.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 83435.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526655.8754 EKtot = 533268.3864 EPtot = -2059924.2618 BOND = 22167.8439 ANGLE = 58452.2078 DIHED = 77373.1044 1-4 NB = 25683.7927 1-4 EEL = 341101.9614 VDWAALS = 216461.3158 EELEC = -2801164.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 83436.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526652.8425 EKtot = 532396.3559 EPtot = -2059049.1984 BOND = 22134.5734 ANGLE = 58341.5260 DIHED = 77320.5565 1-4 NB = 25752.2529 1-4 EEL = 341345.6976 VDWAALS = 217899.7977 EELEC = -2801843.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 83437.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526655.4767 EKtot = 532774.8841 EPtot = -2059430.3608 BOND = 22084.4187 ANGLE = 58769.7096 DIHED = 77426.3275 1-4 NB = 25646.6988 1-4 EEL = 340835.4473 VDWAALS = 217623.5054 EELEC = -2801816.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 83438.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526653.2518 EKtot = 532523.5832 EPtot = -2059176.8350 BOND = 22074.6018 ANGLE = 58175.2190 DIHED = 77516.8520 1-4 NB = 25640.2130 1-4 EEL = 341165.4356 VDWAALS = 217505.1301 EELEC = -2801254.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 83439.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526651.9068 EKtot = 533051.6530 EPtot = -2059703.5598 BOND = 22023.3304 ANGLE = 58491.8551 DIHED = 77328.2294 1-4 NB = 25605.6771 1-4 EEL = 340879.2163 VDWAALS = 215633.9986 EELEC = -2799665.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 83440.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526653.8150 EKtot = 533087.4067 EPtot = -2059741.2217 BOND = 21894.7873 ANGLE = 58640.4468 DIHED = 77361.1122 1-4 NB = 25647.1620 1-4 EEL = 341140.8827 VDWAALS = 216900.7450 EELEC = -2801326.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 83441.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526656.3421 EKtot = 532950.4391 EPtot = -2059606.7812 BOND = 22253.1161 ANGLE = 58564.7733 DIHED = 77597.3495 1-4 NB = 25490.5106 1-4 EEL = 341088.9864 VDWAALS = 218076.0567 EELEC = -2802677.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 83442.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526657.1781 EKtot = 533058.9304 EPtot = -2059716.1085 BOND = 22067.0540 ANGLE = 58520.8333 DIHED = 77438.3017 1-4 NB = 25602.2414 1-4 EEL = 340852.5674 VDWAALS = 218667.8288 EELEC = -2802864.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 83443.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526651.8492 EKtot = 533294.4050 EPtot = -2059946.2542 BOND = 22178.2616 ANGLE = 58799.1956 DIHED = 77507.8671 1-4 NB = 25560.9905 1-4 EEL = 340953.2224 VDWAALS = 215780.1262 EELEC = -2800725.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 83444.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526654.7065 EKtot = 533099.1574 EPtot = -2059753.8639 BOND = 22436.8848 ANGLE = 58082.2751 DIHED = 77539.7730 1-4 NB = 25437.1375 1-4 EEL = 341095.7706 VDWAALS = 216314.7123 EELEC = -2800660.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 83445.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526650.9416 EKtot = 532842.4352 EPtot = -2059493.3768 BOND = 22014.5728 ANGLE = 58652.3626 DIHED = 77473.1202 1-4 NB = 25659.4385 1-4 EEL = 341348.6833 VDWAALS = 217381.1740 EELEC = -2802022.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 83446.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526651.7589 EKtot = 532667.4245 EPtot = -2059319.1834 BOND = 22012.9142 ANGLE = 58650.4396 DIHED = 77349.1940 1-4 NB = 25737.2130 1-4 EEL = 341247.4374 VDWAALS = 217228.1562 EELEC = -2801544.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 83447.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526653.4636 EKtot = 532984.3065 EPtot = -2059637.7702 BOND = 21952.7676 ANGLE = 58486.7600 DIHED = 77298.0963 1-4 NB = 25686.9514 1-4 EEL = 341181.7242 VDWAALS = 217274.6288 EELEC = -2801518.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 83448.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526650.4436 EKtot = 532960.7905 EPtot = -2059611.2340 BOND = 21908.5497 ANGLE = 58464.0460 DIHED = 77375.4276 1-4 NB = 25647.2858 1-4 EEL = 341294.3467 VDWAALS = 215516.6052 EELEC = -2799817.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 83449.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526653.7029 EKtot = 533057.9655 EPtot = -2059711.6684 BOND = 22119.4290 ANGLE = 58421.7672 DIHED = 77340.2523 1-4 NB = 25698.0243 1-4 EEL = 341300.4167 VDWAALS = 216684.8390 EELEC = -2801276.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 83450.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526652.5552 EKtot = 532609.7550 EPtot = -2059262.3102 BOND = 22147.2335 ANGLE = 58318.3452 DIHED = 77294.0859 1-4 NB = 25762.2825 1-4 EEL = 341124.5182 VDWAALS = 217996.8922 EELEC = -2801905.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 83451.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526653.3577 EKtot = 533280.7200 EPtot = -2059934.0777 BOND = 22176.0100 ANGLE = 58339.8994 DIHED = 77303.8967 1-4 NB = 25659.2578 1-4 EEL = 340895.5772 VDWAALS = 217436.6423 EELEC = -2801745.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 83452.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526652.1111 EKtot = 532631.0334 EPtot = -2059283.1446 BOND = 22157.0566 ANGLE = 58631.9844 DIHED = 77458.2871 1-4 NB = 25645.5861 1-4 EEL = 341192.3608 VDWAALS = 217777.2769 EELEC = -2802145.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 83453.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526659.2565 EKtot = 532896.8481 EPtot = -2059556.1046 BOND = 22208.1558 ANGLE = 58571.7417 DIHED = 77327.8186 1-4 NB = 25569.2881 1-4 EEL = 341150.3047 VDWAALS = 215886.7090 EELEC = -2800270.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 83454.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526651.1008 EKtot = 533590.1113 EPtot = -2060241.2121 BOND = 22016.7003 ANGLE = 58692.8587 DIHED = 77372.7997 1-4 NB = 25608.2109 1-4 EEL = 341208.2376 VDWAALS = 217693.4555 EELEC = -2802833.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 83455.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526652.3439 EKtot = 533801.2820 EPtot = -2060453.6259 BOND = 21858.8233 ANGLE = 58342.1144 DIHED = 77406.3870 1-4 NB = 25669.2703 1-4 EEL = 341199.6424 VDWAALS = 218411.0658 EELEC = -2803340.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 83456.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526656.6255 EKtot = 532994.6680 EPtot = -2059651.2935 BOND = 22041.8910 ANGLE = 58234.1932 DIHED = 77422.1025 1-4 NB = 25784.5741 1-4 EEL = 341097.0750 VDWAALS = 217605.2037 EELEC = -2801836.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 83457.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526657.6714 EKtot = 533128.0483 EPtot = -2059785.7197 BOND = 21998.8351 ANGLE = 58254.7537 DIHED = 77365.1374 1-4 NB = 25663.2905 1-4 EEL = 341252.5719 VDWAALS = 217396.6555 EELEC = -2801716.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 83458.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1526659.6688 EKtot = 534289.0019 EPtot = -2060948.6708 BOND = 21877.5557 ANGLE = 58363.4395 DIHED = 77392.1370 1-4 NB = 25694.3981 1-4 EEL = 341123.0510 VDWAALS = 218421.8289 EELEC = -2803821.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 83459.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526648.9111 EKtot = 532709.0055 EPtot = -2059357.9166 BOND = 21954.7331 ANGLE = 58227.2856 DIHED = 77449.9089 1-4 NB = 25721.6534 1-4 EEL = 341051.7756 VDWAALS = 215875.1525 EELEC = -2799638.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 83460.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526647.3354 EKtot = 532490.3086 EPtot = -2059137.6439 BOND = 22053.1446 ANGLE = 58665.4855 DIHED = 77460.8215 1-4 NB = 25676.9671 1-4 EEL = 340719.3331 VDWAALS = 216198.8762 EELEC = -2799912.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 83461.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526651.6790 EKtot = 533279.4755 EPtot = -2059931.1546 BOND = 21995.6120 ANGLE = 58298.2172 DIHED = 77505.5098 1-4 NB = 25619.4316 1-4 EEL = 341071.5816 VDWAALS = 216984.8552 EELEC = -2801406.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 83462.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526655.3181 EKtot = 532471.9480 EPtot = -2059127.2661 BOND = 21700.8601 ANGLE = 58299.6408 DIHED = 77424.1005 1-4 NB = 25824.3496 1-4 EEL = 341202.8698 VDWAALS = 216785.4858 EELEC = -2800364.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 83463.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526648.2792 EKtot = 532098.5784 EPtot = -2058746.8576 BOND = 22067.2530 ANGLE = 58486.8909 DIHED = 77516.6493 1-4 NB = 25723.4121 1-4 EEL = 341010.3203 VDWAALS = 216296.2886 EELEC = -2799847.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 83464.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526649.7438 EKtot = 532425.1720 EPtot = -2059074.9159 BOND = 22222.7211 ANGLE = 58395.4625 DIHED = 77307.2538 1-4 NB = 25598.6439 1-4 EEL = 340998.4871 VDWAALS = 216981.6256 EELEC = -2800579.1099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 83465.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526656.5880 EKtot = 534101.4685 EPtot = -2060758.0565 BOND = 21971.2566 ANGLE = 58370.1008 DIHED = 77370.6400 1-4 NB = 25676.1023 1-4 EEL = 341129.1573 VDWAALS = 217477.8623 EELEC = -2802753.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 83466.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526656.9547 EKtot = 532711.0020 EPtot = -2059367.9567 BOND = 22221.5253 ANGLE = 58088.8971 DIHED = 77459.2531 1-4 NB = 25667.3094 1-4 EEL = 341114.0811 VDWAALS = 217663.7839 EELEC = -2801582.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 83467.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526648.7414 EKtot = 532698.6859 EPtot = -2059347.4273 BOND = 22082.5524 ANGLE = 58599.6598 DIHED = 77296.1907 1-4 NB = 25690.3322 1-4 EEL = 341079.1805 VDWAALS = 218297.0187 EELEC = -2802392.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 83468.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526650.0753 EKtot = 532482.7946 EPtot = -2059132.8699 BOND = 22103.7431 ANGLE = 58515.1581 DIHED = 77112.9552 1-4 NB = 25689.2439 1-4 EEL = 341126.6874 VDWAALS = 216707.7345 EELEC = -2800388.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 83469.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526655.4369 EKtot = 532833.5085 EPtot = -2059488.9454 BOND = 21850.7776 ANGLE = 58269.7241 DIHED = 77148.7306 1-4 NB = 25848.5082 1-4 EEL = 341229.1354 VDWAALS = 217511.3979 EELEC = -2801347.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 83470.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526659.4269 EKtot = 531934.7007 EPtot = -2058594.1276 BOND = 21827.1387 ANGLE = 58723.6432 DIHED = 77504.1284 1-4 NB = 25772.8768 1-4 EEL = 341251.8475 VDWAALS = 215715.3580 EELEC = -2799389.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 83471.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526659.5498 EKtot = 532199.6708 EPtot = -2058859.2206 BOND = 21977.5998 ANGLE = 58469.4856 DIHED = 77516.2448 1-4 NB = 25805.4988 1-4 EEL = 341270.6491 VDWAALS = 215769.7528 EELEC = -2799668.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 83472.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526660.2116 EKtot = 533442.6975 EPtot = -2060102.9091 BOND = 21969.8025 ANGLE = 58422.2199 DIHED = 77428.6490 1-4 NB = 25651.6390 1-4 EEL = 341311.9865 VDWAALS = 217696.9425 EELEC = -2802584.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 83473.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526655.7242 EKtot = 532661.8987 EPtot = -2059317.6229 BOND = 21912.3190 ANGLE = 58604.9931 DIHED = 77441.1809 1-4 NB = 25649.6567 1-4 EEL = 340914.4500 VDWAALS = 217416.6199 EELEC = -2801256.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 83474.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526654.7918 EKtot = 533346.5525 EPtot = -2060001.3443 BOND = 22084.3323 ANGLE = 58560.3785 DIHED = 77422.8285 1-4 NB = 25631.7715 1-4 EEL = 341073.7462 VDWAALS = 218199.1121 EELEC = -2802973.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 83475.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526655.0361 EKtot = 533152.5374 EPtot = -2059807.5735 BOND = 22169.8190 ANGLE = 58713.3844 DIHED = 77520.5019 1-4 NB = 25632.2820 1-4 EEL = 341150.7892 VDWAALS = 215951.3537 EELEC = -2800945.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 83476.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526655.3604 EKtot = 533529.6257 EPtot = -2060184.9861 BOND = 22142.2965 ANGLE = 58410.8059 DIHED = 77434.2400 1-4 NB = 25600.5700 1-4 EEL = 341106.3621 VDWAALS = 216912.1115 EELEC = -2801791.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 83477.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526655.3559 EKtot = 532975.0585 EPtot = -2059630.4145 BOND = 22057.9666 ANGLE = 58246.3074 DIHED = 77451.6268 1-4 NB = 25615.8813 1-4 EEL = 340983.3910 VDWAALS = 217898.9616 EELEC = -2801884.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 83478.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526658.1295 EKtot = 532983.3637 EPtot = -2059641.4933 BOND = 22062.9926 ANGLE = 58459.5182 DIHED = 77336.6210 1-4 NB = 25620.9631 1-4 EEL = 341195.6808 VDWAALS = 216845.3832 EELEC = -2801162.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 83479.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526655.0956 EKtot = 533821.2138 EPtot = -2060476.3093 BOND = 22072.9939 ANGLE = 58802.4275 DIHED = 77314.5787 1-4 NB = 25530.9337 1-4 EEL = 340877.8332 VDWAALS = 217434.9686 EELEC = -2802510.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 83480.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526650.6242 EKtot = 532772.6388 EPtot = -2059423.2629 BOND = 22099.8938 ANGLE = 58665.4766 DIHED = 77520.8285 1-4 NB = 25611.9767 1-4 EEL = 340929.6225 VDWAALS = 216532.4148 EELEC = -2800783.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 83481.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526660.7092 EKtot = 532894.1994 EPtot = -2059554.9086 BOND = 22161.3991 ANGLE = 58439.3682 DIHED = 77344.4847 1-4 NB = 25815.1797 1-4 EEL = 341231.8866 VDWAALS = 217923.8131 EELEC = -2802471.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 83482.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526656.4959 EKtot = 532225.6442 EPtot = -2058882.1401 BOND = 22146.0382 ANGLE = 58543.2479 DIHED = 77390.1488 1-4 NB = 25666.2094 1-4 EEL = 340938.0307 VDWAALS = 217557.3928 EELEC = -2801123.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 83483.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526657.5159 EKtot = 533416.9191 EPtot = -2060074.4350 BOND = 22176.9189 ANGLE = 58515.4369 DIHED = 77327.3411 1-4 NB = 25752.7933 1-4 EEL = 341129.3576 VDWAALS = 217724.5843 EELEC = -2802700.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 83484.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526651.5358 EKtot = 533604.2218 EPtot = -2060255.7575 BOND = 21939.8973 ANGLE = 58276.1495 DIHED = 77399.6070 1-4 NB = 25670.4880 1-4 EEL = 341251.6506 VDWAALS = 216582.5538 EELEC = -2801376.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 83485.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526649.8015 EKtot = 532339.6957 EPtot = -2058989.4971 BOND = 21892.8765 ANGLE = 58671.0166 DIHED = 77379.7869 1-4 NB = 25692.7371 1-4 EEL = 341419.5978 VDWAALS = 217784.1128 EELEC = -2801829.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 83486.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526650.8512 EKtot = 532711.4309 EPtot = -2059362.2821 BOND = 22058.1672 ANGLE = 58738.0229 DIHED = 77523.8364 1-4 NB = 25738.2225 1-4 EEL = 341022.7124 VDWAALS = 216603.8978 EELEC = -2801047.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 83487.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526648.7415 EKtot = 532777.1612 EPtot = -2059425.9027 BOND = 21988.0513 ANGLE = 58401.3466 DIHED = 77292.4260 1-4 NB = 25607.7632 1-4 EEL = 341069.3660 VDWAALS = 216979.1242 EELEC = -2800763.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 83488.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526649.7701 EKtot = 532626.5842 EPtot = -2059276.3543 BOND = 22178.2054 ANGLE = 58660.7798 DIHED = 77304.3399 1-4 NB = 25566.0477 1-4 EEL = 340966.8474 VDWAALS = 216050.1289 EELEC = -2800002.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 83489.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526653.4338 EKtot = 532721.7466 EPtot = -2059375.1804 BOND = 21929.9943 ANGLE = 58372.0575 DIHED = 77271.6272 1-4 NB = 25791.6771 1-4 EEL = 341428.2320 VDWAALS = 218204.4378 EELEC = -2802373.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 83490.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526653.8171 EKtot = 531880.0317 EPtot = -2058533.8488 BOND = 22099.0199 ANGLE = 58504.3845 DIHED = 77327.9925 1-4 NB = 25617.5279 1-4 EEL = 341249.8579 VDWAALS = 216860.9465 EELEC = -2800193.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 83491.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526651.1618 EKtot = 533159.7448 EPtot = -2059810.9066 BOND = 22139.4048 ANGLE = 58314.8893 DIHED = 77371.0899 1-4 NB = 25659.4820 1-4 EEL = 340981.7227 VDWAALS = 217234.7734 EELEC = -2801512.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 83492.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526655.1537 EKtot = 532920.6659 EPtot = -2059575.8196 BOND = 21869.8894 ANGLE = 58223.5553 DIHED = 77341.4779 1-4 NB = 25674.0775 1-4 EEL = 341106.2839 VDWAALS = 217387.5441 EELEC = -2801178.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 83493.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526657.3753 EKtot = 534172.5435 EPtot = -2060829.9189 BOND = 22054.3950 ANGLE = 58268.4567 DIHED = 77423.7186 1-4 NB = 25548.6399 1-4 EEL = 341136.9299 VDWAALS = 216723.6239 EELEC = -2801985.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 83494.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526651.8536 EKtot = 533274.8591 EPtot = -2059926.7127 BOND = 21885.0288 ANGLE = 58327.3358 DIHED = 77409.0682 1-4 NB = 25745.5381 1-4 EEL = 341416.4110 VDWAALS = 217771.2564 EELEC = -2802481.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 83495.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526657.4161 EKtot = 533186.2797 EPtot = -2059843.6958 BOND = 21921.6509 ANGLE = 58037.4725 DIHED = 77259.3614 1-4 NB = 25651.9442 1-4 EEL = 341104.2985 VDWAALS = 216837.0402 EELEC = -2800655.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 83496.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526657.8679 EKtot = 532592.3476 EPtot = -2059250.2154 BOND = 21835.4781 ANGLE = 58206.3352 DIHED = 77289.0335 1-4 NB = 25725.0069 1-4 EEL = 341264.6306 VDWAALS = 215471.5858 EELEC = -2799042.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 83497.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526646.5689 EKtot = 533006.3227 EPtot = -2059652.8915 BOND = 22111.7206 ANGLE = 58709.9118 DIHED = 77346.3264 1-4 NB = 25570.4455 1-4 EEL = 341278.1293 VDWAALS = 217982.8807 EELEC = -2802652.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 83498.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526648.0432 EKtot = 533046.9150 EPtot = -2059694.9583 BOND = 22067.8796 ANGLE = 58428.3665 DIHED = 77426.9055 1-4 NB = 25536.1428 1-4 EEL = 340990.7334 VDWAALS = 217539.8416 EELEC = -2801684.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 83499.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526654.4072 EKtot = 532791.5244 EPtot = -2059445.9315 BOND = 21886.0681 ANGLE = 58226.0545 DIHED = 77527.0407 1-4 NB = 25665.0632 1-4 EEL = 341249.1030 VDWAALS = 216801.1396 EELEC = -2800800.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 83500.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526656.6460 EKtot = 533642.7017 EPtot = -2060299.3477 BOND = 21999.9712 ANGLE = 57757.5787 DIHED = 77429.3955 1-4 NB = 25663.8770 1-4 EEL = 341313.5556 VDWAALS = 217726.2039 EELEC = -2802189.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 83501.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526650.9164 EKtot = 533103.0708 EPtot = -2059753.9873 BOND = 22081.0133 ANGLE = 58118.0689 DIHED = 77405.1939 1-4 NB = 25700.7783 1-4 EEL = 341253.8697 VDWAALS = 217265.5161 EELEC = -2801578.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 83502.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526651.4219 EKtot = 532436.9758 EPtot = -2059088.3977 BOND = 22116.1312 ANGLE = 58399.9687 DIHED = 77261.0268 1-4 NB = 25560.5539 1-4 EEL = 340817.9486 VDWAALS = 217633.7901 EELEC = -2800877.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 83503.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526652.1382 EKtot = 532562.2797 EPtot = -2059214.4179 BOND = 21989.6738 ANGLE = 58609.8917 DIHED = 77243.2774 1-4 NB = 25681.3600 1-4 EEL = 341202.4287 VDWAALS = 216548.4411 EELEC = -2800489.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 83504.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526654.7804 EKtot = 532963.4955 EPtot = -2059618.2759 BOND = 21844.1446 ANGLE = 58679.0245 DIHED = 77315.1416 1-4 NB = 25564.1854 1-4 EEL = 340965.9313 VDWAALS = 217543.3716 EELEC = -2801530.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 83505.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526654.2725 EKtot = 533513.7698 EPtot = -2060168.0424 BOND = 21797.9547 ANGLE = 58501.2868 DIHED = 77429.7234 1-4 NB = 25615.7114 1-4 EEL = 340936.4032 VDWAALS = 217878.7787 EELEC = -2802327.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 83506.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526653.2759 EKtot = 532723.2240 EPtot = -2059376.4999 BOND = 22060.1094 ANGLE = 58279.4319 DIHED = 77363.9039 1-4 NB = 25688.1116 1-4 EEL = 340853.2230 VDWAALS = 217765.5214 EELEC = -2801386.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 83507.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526646.4799 EKtot = 532551.4202 EPtot = -2059197.9001 BOND = 22054.0023 ANGLE = 58768.0839 DIHED = 77363.3430 1-4 NB = 25637.3848 1-4 EEL = 340705.3700 VDWAALS = 217468.4683 EELEC = -2801194.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 83508.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526657.4501 EKtot = 533689.8237 EPtot = -2060347.2738 BOND = 22039.3684 ANGLE = 58390.5257 DIHED = 77528.2269 1-4 NB = 25619.3953 1-4 EEL = 341066.9304 VDWAALS = 216558.1920 EELEC = -2801549.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 83509.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526655.2969 EKtot = 533005.5938 EPtot = -2059660.8907 BOND = 21893.1775 ANGLE = 58374.7647 DIHED = 77254.0563 1-4 NB = 25725.4161 1-4 EEL = 341051.7347 VDWAALS = 217237.6666 EELEC = -2801197.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 83510.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526647.9704 EKtot = 532996.3396 EPtot = -2059644.3100 BOND = 22063.6984 ANGLE = 58653.4702 DIHED = 77392.6834 1-4 NB = 25709.2142 1-4 EEL = 341152.6978 VDWAALS = 217485.2636 EELEC = -2802101.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 83511.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526652.6630 EKtot = 533696.5853 EPtot = -2060349.2482 BOND = 22145.7353 ANGLE = 58565.1360 DIHED = 77444.3125 1-4 NB = 25781.6298 1-4 EEL = 341037.3524 VDWAALS = 217654.7176 EELEC = -2802978.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 83512.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1526656.3025 EKtot = 534019.7851 EPtot = -2060676.0875 BOND = 22037.2989 ANGLE = 58427.6090 DIHED = 77410.2542 1-4 NB = 25566.2851 1-4 EEL = 340787.4007 VDWAALS = 218918.2803 EELEC = -2803823.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 83513.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526649.5598 EKtot = 532915.4225 EPtot = -2059564.9823 BOND = 22022.4823 ANGLE = 58403.4944 DIHED = 77289.6618 1-4 NB = 25706.5143 1-4 EEL = 341112.3438 VDWAALS = 216038.5118 EELEC = -2800137.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 83514.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526660.1714 EKtot = 532921.9746 EPtot = -2059582.1460 BOND = 22106.0609 ANGLE = 58423.7300 DIHED = 77456.0560 1-4 NB = 25664.3210 1-4 EEL = 340927.8568 VDWAALS = 215689.9088 EELEC = -2799850.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 83515.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526655.3115 EKtot = 533309.7009 EPtot = -2059965.0124 BOND = 22258.7187 ANGLE = 58430.0632 DIHED = 77442.4403 1-4 NB = 25670.6863 1-4 EEL = 340872.7488 VDWAALS = 217670.5307 EELEC = -2802310.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 83516.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526654.7652 EKtot = 532498.8847 EPtot = -2059153.6499 BOND = 21929.7736 ANGLE = 58998.2675 DIHED = 77265.2655 1-4 NB = 25719.8696 1-4 EEL = 341117.2032 VDWAALS = 216707.5442 EELEC = -2800891.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 83517.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526652.9489 EKtot = 532363.1152 EPtot = -2059016.0641 BOND = 22119.3617 ANGLE = 58586.1321 DIHED = 77419.0378 1-4 NB = 25617.5118 1-4 EEL = 341252.3867 VDWAALS = 217871.4432 EELEC = -2801881.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 83518.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526653.6695 EKtot = 532656.6869 EPtot = -2059310.3564 BOND = 22116.5993 ANGLE = 58618.1909 DIHED = 77277.7636 1-4 NB = 25565.1277 1-4 EEL = 341241.1398 VDWAALS = 216909.9429 EELEC = -2801039.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 83519.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526649.6670 EKtot = 532662.0104 EPtot = -2059311.6774 BOND = 22236.4266 ANGLE = 58312.1180 DIHED = 77403.2605 1-4 NB = 25620.5132 1-4 EEL = 341123.7187 VDWAALS = 217649.0440 EELEC = -2801656.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 83520.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526651.2155 EKtot = 532182.0165 EPtot = -2058833.2320 BOND = 21932.7459 ANGLE = 58754.0775 DIHED = 77552.0293 1-4 NB = 25464.6828 1-4 EEL = 340774.6765 VDWAALS = 216758.3966 EELEC = -2800069.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 83521.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526650.2461 EKtot = 532966.8156 EPtot = -2059617.0617 BOND = 22101.4107 ANGLE = 58530.3509 DIHED = 77371.2846 1-4 NB = 25600.2277 1-4 EEL = 341205.0771 VDWAALS = 216805.9069 EELEC = -2801231.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 83522.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526651.4520 EKtot = 533765.5154 EPtot = -2060416.9674 BOND = 21806.4888 ANGLE = 58512.6333 DIHED = 77436.4004 1-4 NB = 25688.1387 1-4 EEL = 341251.5177 VDWAALS = 216127.2604 EELEC = -2801239.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 83523.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526655.5873 EKtot = 532823.9798 EPtot = -2059479.5671 BOND = 21867.2278 ANGLE = 58008.8078 DIHED = 77310.7614 1-4 NB = 25719.0062 1-4 EEL = 341251.3417 VDWAALS = 216385.1818 EELEC = -2800021.8939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 83524.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526647.5116 EKtot = 532854.2944 EPtot = -2059501.8060 BOND = 21994.2527 ANGLE = 58591.2893 DIHED = 77321.5650 1-4 NB = 25639.1322 1-4 EEL = 341196.8941 VDWAALS = 218313.4020 EELEC = -2802558.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 83525.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526649.2212 EKtot = 532409.5111 EPtot = -2059058.7323 BOND = 22312.3228 ANGLE = 58416.7422 DIHED = 77316.0602 1-4 NB = 25509.3749 1-4 EEL = 340775.4335 VDWAALS = 217177.9072 EELEC = -2800566.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 83526.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526645.8625 EKtot = 532654.2010 EPtot = -2059300.0635 BOND = 22294.4886 ANGLE = 58422.3873 DIHED = 77180.0940 1-4 NB = 25668.0485 1-4 EEL = 341372.1457 VDWAALS = 216747.7469 EELEC = -2800984.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 83527.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526648.5348 EKtot = 531935.0525 EPtot = -2058583.5872 BOND = 22061.0174 ANGLE = 58559.0427 DIHED = 77379.7526 1-4 NB = 25663.6889 1-4 EEL = 341323.7710 VDWAALS = 216126.3298 EELEC = -2799697.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 83528.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526658.3152 EKtot = 533390.2080 EPtot = -2060048.5232 BOND = 22023.6227 ANGLE = 58424.7131 DIHED = 77466.7598 1-4 NB = 25647.3922 1-4 EEL = 341078.4974 VDWAALS = 216985.8706 EELEC = -2801675.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 83529.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526642.8441 EKtot = 532165.0944 EPtot = -2058807.9385 BOND = 21840.7006 ANGLE = 58580.4791 DIHED = 77393.8537 1-4 NB = 25679.8442 1-4 EEL = 341256.5463 VDWAALS = 216830.2776 EELEC = -2800389.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 83530.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526649.5797 EKtot = 532903.9305 EPtot = -2059553.5102 BOND = 21864.7213 ANGLE = 58504.9170 DIHED = 77332.2755 1-4 NB = 25736.6867 1-4 EEL = 340956.2030 VDWAALS = 217872.2703 EELEC = -2801820.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 83531.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526654.0053 EKtot = 533362.8719 EPtot = -2060016.8771 BOND = 21851.2251 ANGLE = 58531.2047 DIHED = 77320.6288 1-4 NB = 25730.1672 1-4 EEL = 341274.2746 VDWAALS = 216790.6104 EELEC = -2801514.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 83532.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526655.2636 EKtot = 533199.3350 EPtot = -2059854.5986 BOND = 21972.7012 ANGLE = 58402.0475 DIHED = 77431.9699 1-4 NB = 25653.6156 1-4 EEL = 341319.1690 VDWAALS = 217048.2433 EELEC = -2801682.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 83533.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526645.0267 EKtot = 532479.5099 EPtot = -2059124.5366 BOND = 21924.4398 ANGLE = 58432.9203 DIHED = 77161.1560 1-4 NB = 25607.3619 1-4 EEL = 341282.4381 VDWAALS = 217138.3312 EELEC = -2800671.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 83534.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526656.5027 EKtot = 533457.2922 EPtot = -2060113.7949 BOND = 21868.4769 ANGLE = 58356.6866 DIHED = 77295.8554 1-4 NB = 25689.8666 1-4 EEL = 340999.4631 VDWAALS = 217085.4218 EELEC = -2801409.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 83535.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526652.7614 EKtot = 533057.9765 EPtot = -2059710.7380 BOND = 21857.3739 ANGLE = 58371.1160 DIHED = 77321.0222 1-4 NB = 25584.5870 1-4 EEL = 340938.0629 VDWAALS = 215287.8321 EELEC = -2799070.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 83536.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526646.4288 EKtot = 532778.1407 EPtot = -2059424.5696 BOND = 22159.7830 ANGLE = 58373.8367 DIHED = 77533.8176 1-4 NB = 25625.5605 1-4 EEL = 340940.0572 VDWAALS = 216436.9683 EELEC = -2800494.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 83537.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526642.6224 EKtot = 532414.9954 EPtot = -2059057.6178 BOND = 22102.1832 ANGLE = 58362.9264 DIHED = 77369.7738 1-4 NB = 25643.4688 1-4 EEL = 341024.7074 VDWAALS = 216741.5243 EELEC = -2800302.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 83538.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526651.9368 EKtot = 533718.3038 EPtot = -2060370.2406 BOND = 22226.2837 ANGLE = 58177.4041 DIHED = 77326.1902 1-4 NB = 25677.7792 1-4 EEL = 341125.4269 VDWAALS = 216299.7498 EELEC = -2801203.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 83539.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526643.1710 EKtot = 532841.3119 EPtot = -2059484.4829 BOND = 22146.2944 ANGLE = 58817.6238 DIHED = 77279.6788 1-4 NB = 25643.8231 1-4 EEL = 340916.2144 VDWAALS = 217262.0313 EELEC = -2801550.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 83540.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526645.3928 EKtot = 533973.8737 EPtot = -2060619.2665 BOND = 22198.4558 ANGLE = 58405.9371 DIHED = 77379.0263 1-4 NB = 25627.5293 1-4 EEL = 340903.6282 VDWAALS = 216104.9644 EELEC = -2801238.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 83541.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526648.2720 EKtot = 533506.2225 EPtot = -2060154.4945 BOND = 22148.2108 ANGLE = 58562.8911 DIHED = 77209.2689 1-4 NB = 25650.8003 1-4 EEL = 341098.7096 VDWAALS = 216408.5942 EELEC = -2801232.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 83542.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526653.3378 EKtot = 532753.1460 EPtot = -2059406.4838 BOND = 22224.4741 ANGLE = 58307.5363 DIHED = 77216.4876 1-4 NB = 25612.3870 1-4 EEL = 340976.3617 VDWAALS = 217457.0027 EELEC = -2801200.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 83543.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526649.4196 EKtot = 533406.2210 EPtot = -2060055.6407 BOND = 22085.3492 ANGLE = 58657.5863 DIHED = 77375.9089 1-4 NB = 25638.8843 1-4 EEL = 340937.4647 VDWAALS = 217479.6536 EELEC = -2802230.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 83544.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526652.8710 EKtot = 532680.0711 EPtot = -2059332.9421 BOND = 22170.4007 ANGLE = 58617.7436 DIHED = 77389.4638 1-4 NB = 25558.7178 1-4 EEL = 340888.8583 VDWAALS = 216973.9758 EELEC = -2800932.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 83545.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526651.2670 EKtot = 533390.3304 EPtot = -2060041.5974 BOND = 22180.6144 ANGLE = 58656.0009 DIHED = 77352.4687 1-4 NB = 25608.6277 1-4 EEL = 340780.7983 VDWAALS = 218388.3477 EELEC = -2803008.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 83546.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526655.6900 EKtot = 533288.4416 EPtot = -2059944.1317 BOND = 22111.6617 ANGLE = 58104.1914 DIHED = 77240.9601 1-4 NB = 25750.4207 1-4 EEL = 341382.7624 VDWAALS = 214661.5175 EELEC = -2799195.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 83547.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526653.4417 EKtot = 533629.7737 EPtot = -2060283.2154 BOND = 22035.1051 ANGLE = 58107.9623 DIHED = 77175.8627 1-4 NB = 25622.6399 1-4 EEL = 341115.2468 VDWAALS = 217804.9482 EELEC = -2802144.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 83548.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526650.2695 EKtot = 533079.4642 EPtot = -2059729.7337 BOND = 22008.3931 ANGLE = 58246.0575 DIHED = 77213.6278 1-4 NB = 25695.9513 1-4 EEL = 340950.1364 VDWAALS = 218175.1338 EELEC = -2802019.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 83549.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526647.4254 EKtot = 533306.8504 EPtot = -2059954.2758 BOND = 22051.7418 ANGLE = 58635.3333 DIHED = 77205.0402 1-4 NB = 25597.6901 1-4 EEL = 340959.2238 VDWAALS = 215872.7777 EELEC = -2800276.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 83550.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526650.4435 EKtot = 532573.9339 EPtot = -2059224.3775 BOND = 22197.2232 ANGLE = 58421.1374 DIHED = 77170.8484 1-4 NB = 25724.7193 1-4 EEL = 341327.7016 VDWAALS = 217415.3102 EELEC = -2801481.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 83551.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526650.0171 EKtot = 532346.1270 EPtot = -2058996.1440 BOND = 22108.4216 ANGLE = 58616.9043 DIHED = 77166.9590 1-4 NB = 25672.2861 1-4 EEL = 340849.7658 VDWAALS = 217578.3574 EELEC = -2800988.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 83552.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526645.4239 EKtot = 533142.1649 EPtot = -2059787.5888 BOND = 22012.7480 ANGLE = 58994.1114 DIHED = 77330.4393 1-4 NB = 25718.6076 1-4 EEL = 340996.1900 VDWAALS = 218477.3057 EELEC = -2803316.9907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 83553.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526651.3739 EKtot = 533459.3668 EPtot = -2060110.7407 BOND = 21948.7566 ANGLE = 58498.3225 DIHED = 77154.0834 1-4 NB = 25807.1859 1-4 EEL = 341369.1616 VDWAALS = 217647.7377 EELEC = -2802535.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 83554.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526647.6201 EKtot = 533721.8864 EPtot = -2060369.5065 BOND = 22314.1170 ANGLE = 58595.0406 DIHED = 77449.4624 1-4 NB = 25385.2910 1-4 EEL = 340844.0766 VDWAALS = 218004.5526 EELEC = -2802962.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 83555.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526641.2947 EKtot = 532693.5279 EPtot = -2059334.8226 BOND = 22288.8306 ANGLE = 58552.1166 DIHED = 77487.6306 1-4 NB = 25658.7702 1-4 EEL = 341128.0891 VDWAALS = 217177.2878 EELEC = -2801627.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 83556.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526642.9908 EKtot = 532219.7944 EPtot = -2058862.7852 BOND = 21950.3221 ANGLE = 58425.2593 DIHED = 77447.5649 1-4 NB = 25671.8100 1-4 EEL = 341381.4110 VDWAALS = 217070.2825 EELEC = -2800809.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 83557.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526649.1890 EKtot = 533095.0524 EPtot = -2059744.2414 BOND = 22135.8803 ANGLE = 58381.7971 DIHED = 77360.2979 1-4 NB = 25600.9513 1-4 EEL = 341200.4452 VDWAALS = 217139.5489 EELEC = -2801563.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 83558.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526649.6648 EKtot = 533048.9506 EPtot = -2059698.6154 BOND = 22147.9483 ANGLE = 58661.4709 DIHED = 77311.8626 1-4 NB = 25609.2153 1-4 EEL = 341048.7396 VDWAALS = 216715.9108 EELEC = -2801193.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 83559.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526652.6417 EKtot = 533196.4708 EPtot = -2059849.1125 BOND = 22131.8534 ANGLE = 58792.6371 DIHED = 77228.7796 1-4 NB = 25720.4119 1-4 EEL = 340891.7298 VDWAALS = 217408.2665 EELEC = -2802022.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 83560.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526657.4963 EKtot = 533597.2031 EPtot = -2060254.6994 BOND = 22088.3336 ANGLE = 58552.9302 DIHED = 77334.7841 1-4 NB = 25638.8839 1-4 EEL = 340990.5121 VDWAALS = 217736.9478 EELEC = -2802597.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 83561.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526654.2935 EKtot = 533045.7935 EPtot = -2059700.0870 BOND = 22082.2989 ANGLE = 58322.2332 DIHED = 77430.3377 1-4 NB = 25728.9055 1-4 EEL = 341072.7102 VDWAALS = 217749.6994 EELEC = -2802086.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 83562.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526656.8184 EKtot = 532772.2658 EPtot = -2059429.0842 BOND = 22231.5797 ANGLE = 58610.4921 DIHED = 77264.6125 1-4 NB = 25758.6771 1-4 EEL = 341146.1505 VDWAALS = 216631.0938 EELEC = -2801071.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 83563.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526654.4248 EKtot = 532963.1430 EPtot = -2059617.5678 BOND = 21991.3051 ANGLE = 58827.3481 DIHED = 77186.1514 1-4 NB = 25616.0874 1-4 EEL = 340783.0461 VDWAALS = 216923.3503 EELEC = -2800944.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 83564.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526649.7045 EKtot = 533695.6915 EPtot = -2060345.3960 BOND = 22204.6753 ANGLE = 58667.5340 DIHED = 77318.0874 1-4 NB = 25704.7978 1-4 EEL = 341143.2826 VDWAALS = 216727.4069 EELEC = -2802111.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 83565.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526649.8674 EKtot = 532781.2549 EPtot = -2059431.1223 BOND = 22005.4700 ANGLE = 58798.1542 DIHED = 77238.8147 1-4 NB = 25685.4857 1-4 EEL = 341058.9708 VDWAALS = 217798.2411 EELEC = -2802016.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 83566.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526648.6563 EKtot = 532497.1946 EPtot = -2059145.8509 BOND = 22160.9838 ANGLE = 58648.0972 DIHED = 77345.6520 1-4 NB = 25704.8154 1-4 EEL = 341082.0196 VDWAALS = 217595.6275 EELEC = -2801683.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 83567.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526654.4394 EKtot = 532528.7426 EPtot = -2059183.1819 BOND = 22095.5076 ANGLE = 58494.0219 DIHED = 77416.8835 1-4 NB = 25782.6126 1-4 EEL = 341211.2162 VDWAALS = 218002.2824 EELEC = -2802185.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 83568.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526648.6661 EKtot = 532864.7732 EPtot = -2059513.4393 BOND = 22193.0459 ANGLE = 58848.0970 DIHED = 77199.3669 1-4 NB = 25708.4336 1-4 EEL = 341338.1384 VDWAALS = 216829.0937 EELEC = -2801629.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 83569.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526651.3990 EKtot = 533328.2988 EPtot = -2059979.6978 BOND = 21884.5681 ANGLE = 58791.1360 DIHED = 77367.6539 1-4 NB = 25671.4852 1-4 EEL = 341256.7364 VDWAALS = 216660.0726 EELEC = -2801611.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 83570.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526655.9642 EKtot = 532902.7409 EPtot = -2059558.7050 BOND = 22081.6076 ANGLE = 58776.5441 DIHED = 77294.4399 1-4 NB = 25663.2719 1-4 EEL = 341300.2314 VDWAALS = 217317.3081 EELEC = -2801992.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 83571.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526654.5145 EKtot = 533608.5881 EPtot = -2060263.1026 BOND = 22149.6090 ANGLE = 58602.9883 DIHED = 77452.3229 1-4 NB = 25661.6993 1-4 EEL = 341003.9958 VDWAALS = 216421.7920 EELEC = -2801555.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 83572.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526651.0393 EKtot = 533185.1891 EPtot = -2059836.2284 BOND = 22068.0686 ANGLE = 58651.8240 DIHED = 77438.1523 1-4 NB = 25633.7424 1-4 EEL = 341079.8602 VDWAALS = 216170.4151 EELEC = -2800878.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 83573.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526653.6002 EKtot = 533987.0413 EPtot = -2060640.6415 BOND = 22133.7652 ANGLE = 58384.2906 DIHED = 77356.8844 1-4 NB = 25594.2151 1-4 EEL = 341143.8060 VDWAALS = 216370.0241 EELEC = -2801623.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 83574.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526650.1351 EKtot = 533392.0201 EPtot = -2060042.1552 BOND = 22008.5876 ANGLE = 58403.4332 DIHED = 77310.3798 1-4 NB = 25678.6587 1-4 EEL = 341240.7869 VDWAALS = 217101.5193 EELEC = -2801785.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 83575.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526653.7838 EKtot = 532669.9968 EPtot = -2059323.7807 BOND = 22086.1248 ANGLE = 58553.1279 DIHED = 77448.1778 1-4 NB = 25622.2274 1-4 EEL = 340738.8037 VDWAALS = 216730.3067 EELEC = -2800502.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 83576.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526647.8545 EKtot = 532791.6775 EPtot = -2059439.5320 BOND = 22056.3267 ANGLE = 58528.9262 DIHED = 77435.2529 1-4 NB = 25573.0871 1-4 EEL = 341411.2545 VDWAALS = 217129.2616 EELEC = -2801573.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 83577.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526652.9804 EKtot = 533341.7456 EPtot = -2059994.7260 BOND = 22079.3146 ANGLE = 58245.0915 DIHED = 77316.0705 1-4 NB = 25714.6282 1-4 EEL = 341168.1040 VDWAALS = 216474.7742 EELEC = -2800992.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 83578.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526652.1716 EKtot = 533774.1034 EPtot = -2060426.2750 BOND = 22009.3870 ANGLE = 58519.5956 DIHED = 77300.3874 1-4 NB = 25678.5711 1-4 EEL = 341451.9686 VDWAALS = 217065.7973 EELEC = -2802451.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 83579.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526645.3399 EKtot = 532797.5139 EPtot = -2059442.8538 BOND = 22118.9537 ANGLE = 58715.9868 DIHED = 77297.6468 1-4 NB = 25573.9408 1-4 EEL = 341224.4070 VDWAALS = 217500.6616 EELEC = -2801874.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 83580.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526645.3427 EKtot = 532375.8523 EPtot = -2059021.1950 BOND = 22073.9227 ANGLE = 58501.0440 DIHED = 77273.5469 1-4 NB = 25549.9337 1-4 EEL = 341004.5793 VDWAALS = 216484.0968 EELEC = -2799908.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 83581.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526651.3465 EKtot = 533181.1114 EPtot = -2059832.4579 BOND = 22097.6911 ANGLE = 58478.1794 DIHED = 77493.2277 1-4 NB = 25502.5345 1-4 EEL = 340813.7763 VDWAALS = 217714.3701 EELEC = -2801932.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 83582.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526649.1604 EKtot = 533186.3634 EPtot = -2059835.5238 BOND = 22068.0992 ANGLE = 58743.8410 DIHED = 77348.3814 1-4 NB = 25555.8124 1-4 EEL = 341307.9291 VDWAALS = 216045.0352 EELEC = -2800904.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 83583.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526657.0299 EKtot = 532964.3539 EPtot = -2059621.3838 BOND = 21907.0014 ANGLE = 58718.3211 DIHED = 77232.9032 1-4 NB = 25587.5620 1-4 EEL = 340988.5425 VDWAALS = 217243.7408 EELEC = -2801299.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 83584.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526647.1021 EKtot = 533885.5633 EPtot = -2060532.6654 BOND = 22154.1500 ANGLE = 58374.7225 DIHED = 77335.8837 1-4 NB = 25620.0974 1-4 EEL = 341264.1785 VDWAALS = 217792.8044 EELEC = -2803074.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 83585.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526652.4607 EKtot = 533368.8239 EPtot = -2060021.2846 BOND = 21926.9680 ANGLE = 58482.3636 DIHED = 77488.0936 1-4 NB = 25711.1278 1-4 EEL = 341348.5643 VDWAALS = 216872.8567 EELEC = -2801851.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 83586.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526651.5264 EKtot = 532848.5223 EPtot = -2059500.0487 BOND = 22153.4499 ANGLE = 58747.3027 DIHED = 77368.0110 1-4 NB = 25644.0625 1-4 EEL = 341142.9495 VDWAALS = 217684.9932 EELEC = -2802240.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 83587.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526643.0278 EKtot = 532379.0992 EPtot = -2059022.1270 BOND = 22286.4573 ANGLE = 58534.4037 DIHED = 77288.9268 1-4 NB = 25605.7306 1-4 EEL = 340829.1151 VDWAALS = 215152.4740 EELEC = -2798719.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 83588.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526651.8795 EKtot = 533110.7717 EPtot = -2059762.6512 BOND = 21837.6516 ANGLE = 58779.5513 DIHED = 77152.4833 1-4 NB = 25654.7613 1-4 EEL = 341163.0103 VDWAALS = 217762.1925 EELEC = -2802112.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 83589.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526650.3144 EKtot = 532485.1169 EPtot = -2059135.4313 BOND = 22208.4614 ANGLE = 58702.3521 DIHED = 77257.2894 1-4 NB = 25610.2766 1-4 EEL = 341235.2645 VDWAALS = 217593.9297 EELEC = -2801743.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 83590.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526654.9445 EKtot = 533593.9456 EPtot = -2060248.8901 BOND = 21969.7895 ANGLE = 58503.8843 DIHED = 77246.8340 1-4 NB = 25681.7535 1-4 EEL = 340969.9987 VDWAALS = 217070.1345 EELEC = -2801691.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 83591.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526648.8135 EKtot = 533238.5215 EPtot = -2059887.3350 BOND = 22163.0251 ANGLE = 58435.2720 DIHED = 77311.5713 1-4 NB = 25568.3712 1-4 EEL = 341022.4869 VDWAALS = 218917.1480 EELEC = -2803305.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 83592.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526654.0339 EKtot = 532940.2450 EPtot = -2059594.2789 BOND = 22157.1008 ANGLE = 58470.2179 DIHED = 77386.8680 1-4 NB = 25589.0666 1-4 EEL = 340836.7003 VDWAALS = 217765.4073 EELEC = -2801799.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 83593.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526649.5084 EKtot = 532220.6983 EPtot = -2058870.2067 BOND = 22103.4723 ANGLE = 58473.1353 DIHED = 77239.8077 1-4 NB = 25717.4564 1-4 EEL = 341135.4967 VDWAALS = 216125.0711 EELEC = -2799664.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 83594.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526645.9103 EKtot = 533061.9440 EPtot = -2059707.8543 BOND = 22213.8940 ANGLE = 58323.1919 DIHED = 77335.0434 1-4 NB = 25754.6877 1-4 EEL = 341062.8481 VDWAALS = 216701.8312 EELEC = -2801099.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 83595.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526657.0987 EKtot = 533313.8590 EPtot = -2059970.9577 BOND = 22007.0727 ANGLE = 58536.0790 DIHED = 77320.5357 1-4 NB = 25499.7308 1-4 EEL = 340831.0639 VDWAALS = 217051.0961 EELEC = -2801216.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 83596.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526646.0208 EKtot = 532340.3878 EPtot = -2058986.4086 BOND = 22153.0112 ANGLE = 58791.5096 DIHED = 77317.6251 1-4 NB = 25555.7297 1-4 EEL = 341050.2252 VDWAALS = 216720.1128 EELEC = -2800574.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 83597.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526649.2537 EKtot = 533325.5155 EPtot = -2059974.7692 BOND = 21957.8078 ANGLE = 58396.9867 DIHED = 77367.1715 1-4 NB = 25556.7845 1-4 EEL = 340995.5002 VDWAALS = 216498.0551 EELEC = -2800747.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 83598.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526650.8293 EKtot = 532711.7249 EPtot = -2059362.5542 BOND = 21947.2425 ANGLE = 58078.3637 DIHED = 77215.4185 1-4 NB = 25758.9771 1-4 EEL = 340951.7414 VDWAALS = 216244.3217 EELEC = -2799558.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 83599.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526645.3938 EKtot = 532778.6975 EPtot = -2059424.0913 BOND = 22079.9645 ANGLE = 58512.1515 DIHED = 77233.1203 1-4 NB = 25563.0409 1-4 EEL = 340858.6031 VDWAALS = 217205.2571 EELEC = -2800876.2286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 83600.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526647.3661 EKtot = 532797.3818 EPtot = -2059444.7479 BOND = 22097.7505 ANGLE = 58353.1104 DIHED = 77305.0051 1-4 NB = 25517.4630 1-4 EEL = 341036.7263 VDWAALS = 215655.0540 EELEC = -2799409.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 83600.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526654.9527 EKtot = 533008.1612 EPtot = -2059663.1139 BOND = 22082.8711 ANGLE = 58572.7414 DIHED = 77361.5064 1-4 NB = 25651.6519 1-4 EEL = 341105.7644 VDWAALS = 217144.0781 EELEC = -2801581.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 83600.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 4.4242 EKtot = 466.9772 EPtot = 468.0802 BOND = 128.1392 ANGLE = 201.4428 DIHED = 101.8147 1-4 NB = 74.6367 1-4 EEL = 170.9362 VDWAALS = 746.1769 EELEC = 965.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.6803 Ewald error estimate: 0.1926E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11724.33 25.59 | Nonbond 32001.50 69.86 | Bond 11.83 0.03 | Angle 96.24 0.21 | Dihedral 382.61 0.84 | Shake 804.65 1.76 | RunMD 788.57 1.72 | Other 0.64 0.00 | ------------------------------ | Total 45810.37 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4371.39 9.54 | Build List 1483.14 3.24 | --------------------------------- | Total 5854.52 12.78 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16438.98 35.88 | Exclude Masked 447.20 0.98 | Other 1487.30 3.25 | --------------------------------- | Total 18373.47 40.11 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 518.99 1.13 | Grid Charges 546.39 1.19 | Scalar Sum 1977.22 4.32 | Gradient Sum 815.64 1.78 | FFT 3680.19 8.03 | --------------------------------- | Total 7538.43 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.09 0.48 | Image Reassign 14.82 0.03 | FFT Reassign 0.78 0.00 | ------------------------------------ | Total 234.68 0.51 | Master Setup CPU time: 5.88 seconds | Master NonSetup CPU time: 47756.46 seconds | Master Total CPU time: 47762.34 seconds 13.27 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47848 seconds | Master Total wall time: 47855 seconds 13.29 hours