------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/22/2008 at 18:24:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod37.out | INPCRD: 116_1XCK_apo_temp320_prod36.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod37.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod37.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 = 69900.000 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) = 69901.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644587.7620 EKtot = 487229.1549 EPtot = -2131816.9169 BOND = 20437.0191 ANGLE = 54107.2501 DIHED = 76113.1496 1-4 NB = 25257.2592 1-4 EEL = 341305.4393 VDWAALS = 230865.2105 EELEC = -2879902.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 69902.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644590.8919 EKtot = 487689.9084 EPtot = -2132280.8003 BOND = 20343.7561 ANGLE = 54216.0678 DIHED = 76208.0292 1-4 NB = 25186.6885 1-4 EEL = 341294.4422 VDWAALS = 231194.1503 EELEC = -2880723.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 69903.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644598.5449 EKtot = 488412.1548 EPtot = -2133010.6998 BOND = 20269.6262 ANGLE = 53855.8366 DIHED = 76235.9402 1-4 NB = 25216.3672 1-4 EEL = 341173.8974 VDWAALS = 230227.3918 EELEC = -2879989.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 69904.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644588.9181 EKtot = 487618.3068 EPtot = -2132207.2249 BOND = 20397.3960 ANGLE = 54471.9871 DIHED = 76144.3613 1-4 NB = 25233.3483 1-4 EEL = 341068.9790 VDWAALS = 229542.1885 EELEC = -2879065.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 69905.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644594.5655 EKtot = 487431.8520 EPtot = -2132026.4175 BOND = 20318.5417 ANGLE = 54270.4266 DIHED = 76146.7533 1-4 NB = 25291.3619 1-4 EEL = 341295.1394 VDWAALS = 231550.6160 EELEC = -2880899.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 69906.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644597.3906 EKtot = 487713.0671 EPtot = -2132310.4577 BOND = 20392.7048 ANGLE = 54091.8322 DIHED = 76193.1087 1-4 NB = 25278.9756 1-4 EEL = 341274.4335 VDWAALS = 230849.9051 EELEC = -2880391.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 69907.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644599.2799 EKtot = 487419.8102 EPtot = -2132019.0901 BOND = 20577.7201 ANGLE = 54221.9545 DIHED = 76292.1932 1-4 NB = 25297.5945 1-4 EEL = 341135.0825 VDWAALS = 230428.4934 EELEC = -2879972.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 69908.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644596.8994 EKtot = 488248.6314 EPtot = -2132845.5309 BOND = 20630.5904 ANGLE = 54282.0786 DIHED = 76133.3999 1-4 NB = 25232.2455 1-4 EEL = 341302.7404 VDWAALS = 231629.1878 EELEC = -2882055.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 69909.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644596.0812 EKtot = 487754.2060 EPtot = -2132350.2871 BOND = 20357.0093 ANGLE = 54275.9541 DIHED = 76198.3901 1-4 NB = 25261.2710 1-4 EEL = 341465.0925 VDWAALS = 230764.5810 EELEC = -2880672.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 69910.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644596.1187 EKtot = 487590.2392 EPtot = -2132186.3579 BOND = 20617.5488 ANGLE = 54321.6763 DIHED = 76351.7833 1-4 NB = 25161.3997 1-4 EEL = 341120.7328 VDWAALS = 231385.5896 EELEC = -2881145.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 69911.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644597.5546 EKtot = 487285.9844 EPtot = -2131883.5389 BOND = 20391.1101 ANGLE = 54479.8512 DIHED = 76300.8630 1-4 NB = 25305.7607 1-4 EEL = 341248.6947 VDWAALS = 231342.4599 EELEC = -2880952.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 69912.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644593.4169 EKtot = 487049.4826 EPtot = -2131642.8995 BOND = 20532.8414 ANGLE = 54137.0001 DIHED = 76185.0694 1-4 NB = 25268.5642 1-4 EEL = 341209.4769 VDWAALS = 229320.2489 EELEC = -2878296.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 69913.000 TEMP(K) = 318.11 PRESS = 0.0 Etot = -1644596.7922 EKtot = 486620.0514 EPtot = -2131216.8436 BOND = 20542.8249 ANGLE = 54365.9961 DIHED = 76199.0973 1-4 NB = 25199.3571 1-4 EEL = 341336.5655 VDWAALS = 231884.1406 EELEC = -2880744.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 69914.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644600.0913 EKtot = 487984.2497 EPtot = -2132584.3409 BOND = 20303.2587 ANGLE = 54477.0362 DIHED = 76284.5195 1-4 NB = 25260.8436 1-4 EEL = 341239.7240 VDWAALS = 231074.1039 EELEC = -2881223.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 69915.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644598.2049 EKtot = 487213.1933 EPtot = -2131811.3983 BOND = 20455.3195 ANGLE = 54367.7334 DIHED = 76414.9498 1-4 NB = 25236.5317 1-4 EEL = 341254.5696 VDWAALS = 230527.7112 EELEC = -2880068.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 69916.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644595.3018 EKtot = 487692.9932 EPtot = -2132288.2950 BOND = 20441.9860 ANGLE = 54297.7162 DIHED = 76418.2110 1-4 NB = 25219.1740 1-4 EEL = 341160.2194 VDWAALS = 230363.5272 EELEC = -2880189.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 69917.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644598.9628 EKtot = 487855.6650 EPtot = -2132454.6278 BOND = 20371.8023 ANGLE = 54138.5607 DIHED = 76103.7454 1-4 NB = 25259.4478 1-4 EEL = 341488.6652 VDWAALS = 230309.1274 EELEC = -2880125.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 69918.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644599.1108 EKtot = 487574.3549 EPtot = -2132173.4657 BOND = 20001.6668 ANGLE = 54393.5229 DIHED = 76295.6971 1-4 NB = 25406.0349 1-4 EEL = 341585.7445 VDWAALS = 230847.3653 EELEC = -2880703.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 69919.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644598.2922 EKtot = 487398.0030 EPtot = -2131996.2953 BOND = 20632.3415 ANGLE = 54072.7488 DIHED = 76350.0832 1-4 NB = 25331.4615 1-4 EEL = 341365.3181 VDWAALS = 229408.9526 EELEC = -2879157.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 69920.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644596.3515 EKtot = 487842.0172 EPtot = -2132438.3688 BOND = 20322.0142 ANGLE = 54407.0520 DIHED = 76275.0407 1-4 NB = 25335.8825 1-4 EEL = 341141.4909 VDWAALS = 230000.2957 EELEC = -2879920.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 69921.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644595.8137 EKtot = 488282.1810 EPtot = -2132877.9947 BOND = 20519.4850 ANGLE = 54213.1209 DIHED = 76085.6728 1-4 NB = 25397.1968 1-4 EEL = 341288.5393 VDWAALS = 230303.4733 EELEC = -2880685.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 69922.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644593.0615 EKtot = 487368.7187 EPtot = -2131961.7803 BOND = 20580.1383 ANGLE = 54189.8317 DIHED = 76231.3773 1-4 NB = 25282.0915 1-4 EEL = 341406.3472 VDWAALS = 231133.2304 EELEC = -2880784.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 69923.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644593.2486 EKtot = 487339.3605 EPtot = -2131932.6091 BOND = 20293.2685 ANGLE = 54439.9316 DIHED = 76225.1128 1-4 NB = 25331.6327 1-4 EEL = 341359.0569 VDWAALS = 230250.6231 EELEC = -2879832.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 69924.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644593.5273 EKtot = 487665.1207 EPtot = -2132258.6479 BOND = 20333.0340 ANGLE = 54413.3400 DIHED = 76120.4894 1-4 NB = 25284.6995 1-4 EEL = 341251.3880 VDWAALS = 229484.0083 EELEC = -2879145.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 69925.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644598.3033 EKtot = 487028.0474 EPtot = -2131626.3507 BOND = 20454.7628 ANGLE = 54484.4561 DIHED = 76398.9900 1-4 NB = 25182.0303 1-4 EEL = 341129.0565 VDWAALS = 229410.2991 EELEC = -2878685.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 69926.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644596.6932 EKtot = 487623.9723 EPtot = -2132220.6655 BOND = 20481.9162 ANGLE = 54176.7756 DIHED = 76398.5664 1-4 NB = 25326.2563 1-4 EEL = 341250.4773 VDWAALS = 230056.3662 EELEC = -2879911.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 69927.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644600.8190 EKtot = 488726.3726 EPtot = -2133327.1915 BOND = 20623.6054 ANGLE = 54129.6791 DIHED = 76277.4503 1-4 NB = 25317.1612 1-4 EEL = 341153.2600 VDWAALS = 231385.8953 EELEC = -2882214.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 69928.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644590.8980 EKtot = 487612.8309 EPtot = -2132203.7289 BOND = 20562.7467 ANGLE = 54415.2735 DIHED = 76132.1478 1-4 NB = 25271.5095 1-4 EEL = 341150.4713 VDWAALS = 229561.7424 EELEC = -2879297.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 69929.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644600.0076 EKtot = 487775.7811 EPtot = -2132375.7887 BOND = 20559.0860 ANGLE = 54178.1113 DIHED = 76065.6388 1-4 NB = 25269.3284 1-4 EEL = 341285.1153 VDWAALS = 230432.7666 EELEC = -2880165.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 69930.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644597.4398 EKtot = 487813.5261 EPtot = -2132410.9659 BOND = 20469.9059 ANGLE = 54252.5297 DIHED = 76294.3426 1-4 NB = 25268.4792 1-4 EEL = 341313.3774 VDWAALS = 230133.1640 EELEC = -2880142.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 69931.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644593.7765 EKtot = 486702.3041 EPtot = -2131296.0806 BOND = 20365.2952 ANGLE = 54440.1310 DIHED = 76233.2344 1-4 NB = 25245.8329 1-4 EEL = 341098.7919 VDWAALS = 230707.5583 EELEC = -2879386.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 69932.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644600.6556 EKtot = 488245.4197 EPtot = -2132846.0753 BOND = 20548.3329 ANGLE = 53928.0378 DIHED = 76218.5992 1-4 NB = 25293.7814 1-4 EEL = 341280.0662 VDWAALS = 230485.8555 EELEC = -2880600.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 69933.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644592.1711 EKtot = 487643.8316 EPtot = -2132236.0027 BOND = 20441.8391 ANGLE = 54227.2104 DIHED = 76372.1564 1-4 NB = 25239.3324 1-4 EEL = 341318.4832 VDWAALS = 230420.8560 EELEC = -2880255.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 69934.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644593.4344 EKtot = 487135.1893 EPtot = -2131728.6238 BOND = 20514.8163 ANGLE = 53813.1045 DIHED = 76225.9079 1-4 NB = 25260.1063 1-4 EEL = 341231.9847 VDWAALS = 230397.2772 EELEC = -2879171.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 69935.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644595.2369 EKtot = 487898.7343 EPtot = -2132493.9712 BOND = 20197.0441 ANGLE = 54373.1959 DIHED = 76333.7074 1-4 NB = 25443.9478 1-4 EEL = 341547.6815 VDWAALS = 230797.8231 EELEC = -2881187.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 69936.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644600.6798 EKtot = 487442.2730 EPtot = -2132042.9528 BOND = 20452.3896 ANGLE = 54031.6492 DIHED = 76264.7139 1-4 NB = 25269.7576 1-4 EEL = 341387.2126 VDWAALS = 230515.5469 EELEC = -2879964.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 69937.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644594.1344 EKtot = 488004.9432 EPtot = -2132599.0776 BOND = 20427.0388 ANGLE = 54481.7793 DIHED = 76154.3541 1-4 NB = 25154.7090 1-4 EEL = 340940.5645 VDWAALS = 229533.5816 EELEC = -2879291.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 69938.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644590.8231 EKtot = 487295.0031 EPtot = -2131885.8261 BOND = 20453.7299 ANGLE = 54331.7155 DIHED = 76366.9966 1-4 NB = 25216.5038 1-4 EEL = 341172.6331 VDWAALS = 230109.8187 EELEC = -2879537.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 69939.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644594.2736 EKtot = 487673.7341 EPtot = -2132268.0077 BOND = 20246.6175 ANGLE = 54357.0572 DIHED = 76186.0414 1-4 NB = 25229.9748 1-4 EEL = 341416.6312 VDWAALS = 230536.4357 EELEC = -2880240.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 69940.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644595.6023 EKtot = 488380.0476 EPtot = -2132975.6498 BOND = 20458.4795 ANGLE = 54398.1728 DIHED = 76019.0555 1-4 NB = 25227.4939 1-4 EEL = 340978.6863 VDWAALS = 230384.8701 EELEC = -2880442.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 69941.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644598.8728 EKtot = 488339.8492 EPtot = -2132938.7220 BOND = 20450.9671 ANGLE = 54228.6356 DIHED = 76167.1876 1-4 NB = 25231.6326 1-4 EEL = 341331.6706 VDWAALS = 230510.2094 EELEC = -2880859.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 69942.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644595.7797 EKtot = 488145.0899 EPtot = -2132740.8696 BOND = 20398.8968 ANGLE = 54434.7179 DIHED = 76171.3165 1-4 NB = 25274.9739 1-4 EEL = 341080.8483 VDWAALS = 230970.3940 EELEC = -2881072.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 69943.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644602.0390 EKtot = 488208.6739 EPtot = -2132810.7129 BOND = 20554.9639 ANGLE = 54444.2916 DIHED = 76252.8028 1-4 NB = 25216.0680 1-4 EEL = 341013.1881 VDWAALS = 230500.2849 EELEC = -2880792.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 69944.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644600.5030 EKtot = 488017.1557 EPtot = -2132617.6587 BOND = 20506.8559 ANGLE = 54227.7671 DIHED = 76242.9417 1-4 NB = 25267.2425 1-4 EEL = 341260.3740 VDWAALS = 232192.4075 EELEC = -2882315.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 69945.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644591.6700 EKtot = 487080.6794 EPtot = -2131672.3494 BOND = 20590.6205 ANGLE = 54442.0208 DIHED = 76095.9244 1-4 NB = 25228.4107 1-4 EEL = 341074.8505 VDWAALS = 230688.6280 EELEC = -2879792.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 69946.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644596.5948 EKtot = 487783.1213 EPtot = -2132379.7161 BOND = 20499.7232 ANGLE = 54215.0690 DIHED = 76156.9336 1-4 NB = 25294.3034 1-4 EEL = 341008.9180 VDWAALS = 231164.6006 EELEC = -2880719.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 69947.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644594.7424 EKtot = 487332.9294 EPtot = -2131927.6717 BOND = 20718.3174 ANGLE = 54206.5519 DIHED = 76188.8603 1-4 NB = 25297.9517 1-4 EEL = 341175.0247 VDWAALS = 231295.4607 EELEC = -2880809.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 69948.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644590.4481 EKtot = 487839.9026 EPtot = -2132430.3507 BOND = 20643.6880 ANGLE = 54369.1594 DIHED = 76187.7904 1-4 NB = 25190.3981 1-4 EEL = 340908.4451 VDWAALS = 230847.1683 EELEC = -2880577.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 69949.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644590.0238 EKtot = 488553.4118 EPtot = -2133143.4356 BOND = 20297.2941 ANGLE = 54275.0608 DIHED = 76370.3261 1-4 NB = 25147.2859 1-4 EEL = 341105.1405 VDWAALS = 230520.5964 EELEC = -2880859.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 69950.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644593.8434 EKtot = 487990.0674 EPtot = -2132583.9108 BOND = 20374.2125 ANGLE = 54231.3866 DIHED = 76126.9832 1-4 NB = 25421.1495 1-4 EEL = 341420.7696 VDWAALS = 229921.3186 EELEC = -2880079.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 69951.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644591.3612 EKtot = 487897.7917 EPtot = -2132489.1529 BOND = 20461.8045 ANGLE = 54394.0751 DIHED = 76018.9579 1-4 NB = 25245.8769 1-4 EEL = 341393.0955 VDWAALS = 231753.0238 EELEC = -2881755.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 69952.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644594.5153 EKtot = 488367.7629 EPtot = -2132962.2781 BOND = 20669.1333 ANGLE = 54416.2975 DIHED = 76195.7308 1-4 NB = 25181.1733 1-4 EEL = 341087.0901 VDWAALS = 230214.3215 EELEC = -2880726.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 69953.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644586.6589 EKtot = 487408.7010 EPtot = -2131995.3599 BOND = 20496.9639 ANGLE = 54708.2226 DIHED = 76231.7721 1-4 NB = 25259.4598 1-4 EEL = 341306.5708 VDWAALS = 231254.9375 EELEC = -2881253.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 69954.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644595.8049 EKtot = 487688.0314 EPtot = -2132283.8363 BOND = 20298.8506 ANGLE = 54490.4364 DIHED = 76244.5610 1-4 NB = 25102.6534 1-4 EEL = 341276.4292 VDWAALS = 230289.8237 EELEC = -2879986.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 69955.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644597.5975 EKtot = 488088.1037 EPtot = -2132685.7011 BOND = 20664.7520 ANGLE = 54154.3427 DIHED = 76255.4976 1-4 NB = 25265.9000 1-4 EEL = 340989.1604 VDWAALS = 231162.3756 EELEC = -2881177.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 69956.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644589.1560 EKtot = 487008.1258 EPtot = -2131597.2818 BOND = 20495.0720 ANGLE = 54257.6587 DIHED = 76216.5363 1-4 NB = 25280.8153 1-4 EEL = 341468.2867 VDWAALS = 229010.7547 EELEC = -2878326.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 69957.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644586.0092 EKtot = 487048.5416 EPtot = -2131634.5508 BOND = 20591.1636 ANGLE = 54692.4671 DIHED = 76320.2981 1-4 NB = 25187.5598 1-4 EEL = 340866.7154 VDWAALS = 230676.6784 EELEC = -2879969.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 69958.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644596.4929 EKtot = 488501.2765 EPtot = -2133097.7694 BOND = 20438.6403 ANGLE = 54435.4359 DIHED = 76315.5030 1-4 NB = 25182.8196 1-4 EEL = 341199.9900 VDWAALS = 230967.0384 EELEC = -2881637.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 69959.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644594.5470 EKtot = 487485.6489 EPtot = -2132080.1959 BOND = 20423.9524 ANGLE = 54245.5798 DIHED = 76082.4906 1-4 NB = 25273.5721 1-4 EEL = 341416.5090 VDWAALS = 231319.5468 EELEC = -2880841.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 69960.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644589.1539 EKtot = 487336.5196 EPtot = -2131925.6734 BOND = 20434.7877 ANGLE = 54171.7841 DIHED = 76256.6109 1-4 NB = 25351.8247 1-4 EEL = 341334.0904 VDWAALS = 231106.2105 EELEC = -2880580.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 69961.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644595.0949 EKtot = 488459.4753 EPtot = -2133054.5702 BOND = 20309.6952 ANGLE = 54439.5498 DIHED = 76152.0130 1-4 NB = 25364.2916 1-4 EEL = 341212.8195 VDWAALS = 230575.9057 EELEC = -2881108.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 69962.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644593.6337 EKtot = 487804.4720 EPtot = -2132398.1057 BOND = 20625.0438 ANGLE = 54416.2663 DIHED = 76318.0961 1-4 NB = 25216.8376 1-4 EEL = 341091.8043 VDWAALS = 230623.8759 EELEC = -2880690.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 69963.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644595.3250 EKtot = 487661.1534 EPtot = -2132256.4784 BOND = 20616.5726 ANGLE = 54383.3874 DIHED = 76161.0321 1-4 NB = 25233.1895 1-4 EEL = 341078.5468 VDWAALS = 229361.0538 EELEC = -2879090.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 69964.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644596.9847 EKtot = 488390.0951 EPtot = -2132987.0798 BOND = 20499.4983 ANGLE = 54249.8483 DIHED = 76107.9895 1-4 NB = 25238.3558 1-4 EEL = 341323.7175 VDWAALS = 231475.2761 EELEC = -2881881.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 69965.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644598.4936 EKtot = 488309.2416 EPtot = -2132907.7352 BOND = 20657.4438 ANGLE = 54264.6013 DIHED = 76103.1229 1-4 NB = 25212.1493 1-4 EEL = 341131.5655 VDWAALS = 231064.9128 EELEC = -2881341.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 69966.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644590.5138 EKtot = 487248.9693 EPtot = -2131839.4831 BOND = 20447.2539 ANGLE = 54512.2948 DIHED = 76297.5020 1-4 NB = 25312.9594 1-4 EEL = 341081.7766 VDWAALS = 231148.5369 EELEC = -2880639.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 69967.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644596.0749 EKtot = 487359.2050 EPtot = -2131955.2800 BOND = 20553.6764 ANGLE = 53946.7821 DIHED = 76182.0659 1-4 NB = 25319.4803 1-4 EEL = 341458.9843 VDWAALS = 229796.1719 EELEC = -2879212.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 69968.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644592.1697 EKtot = 488036.4032 EPtot = -2132628.5729 BOND = 20616.4541 ANGLE = 54441.0601 DIHED = 76085.7562 1-4 NB = 25227.0638 1-4 EEL = 341157.9755 VDWAALS = 230505.4760 EELEC = -2880662.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 69969.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644598.0638 EKtot = 488066.6822 EPtot = -2132664.7460 BOND = 20577.0888 ANGLE = 54175.1004 DIHED = 76107.7777 1-4 NB = 25322.4330 1-4 EEL = 341372.7491 VDWAALS = 231229.2157 EELEC = -2881449.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 69970.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644596.5346 EKtot = 488313.9640 EPtot = -2132910.4986 BOND = 20584.5107 ANGLE = 54076.8944 DIHED = 76234.0343 1-4 NB = 25225.2253 1-4 EEL = 341381.2994 VDWAALS = 230487.2046 EELEC = -2880899.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 69971.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644595.2387 EKtot = 488472.8157 EPtot = -2133068.0545 BOND = 20475.8954 ANGLE = 54315.6137 DIHED = 76151.5020 1-4 NB = 25219.6548 1-4 EEL = 340925.9257 VDWAALS = 231291.5049 EELEC = -2881448.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 69972.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644600.0409 EKtot = 487947.8356 EPtot = -2132547.8765 BOND = 20251.7412 ANGLE = 53856.5050 DIHED = 76278.9209 1-4 NB = 25301.5527 1-4 EEL = 341370.8226 VDWAALS = 230448.1278 EELEC = -2880055.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 69973.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644594.0016 EKtot = 487813.3385 EPtot = -2132407.3401 BOND = 20379.1553 ANGLE = 53972.2164 DIHED = 76233.4490 1-4 NB = 25281.9138 1-4 EEL = 341209.6783 VDWAALS = 229562.8277 EELEC = -2879046.5806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 69974.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644591.1029 EKtot = 487342.2377 EPtot = -2131933.3406 BOND = 20297.1178 ANGLE = 54541.4494 DIHED = 76160.7569 1-4 NB = 25159.0075 1-4 EEL = 341027.2000 VDWAALS = 230225.4180 EELEC = -2879344.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 69975.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644595.0599 EKtot = 487712.0785 EPtot = -2132307.1384 BOND = 20298.7338 ANGLE = 54513.8767 DIHED = 76146.0549 1-4 NB = 25129.4874 1-4 EEL = 340977.1831 VDWAALS = 230402.2510 EELEC = -2879774.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 69976.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644591.2088 EKtot = 487514.0269 EPtot = -2132105.2358 BOND = 20274.6333 ANGLE = 54184.1778 DIHED = 76165.9910 1-4 NB = 25328.9377 1-4 EEL = 341153.0906 VDWAALS = 231359.6809 EELEC = -2880571.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 69977.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644594.6446 EKtot = 488380.4969 EPtot = -2132975.1416 BOND = 20280.5108 ANGLE = 54209.9480 DIHED = 76158.1163 1-4 NB = 25315.7009 1-4 EEL = 341321.0833 VDWAALS = 230242.1859 EELEC = -2880502.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 69978.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644594.4582 EKtot = 488145.0390 EPtot = -2132739.4972 BOND = 20160.0806 ANGLE = 54176.2016 DIHED = 76227.8380 1-4 NB = 25286.1643 1-4 EEL = 341235.8681 VDWAALS = 231242.4082 EELEC = -2881068.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 69979.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644590.4375 EKtot = 487764.6107 EPtot = -2132355.0482 BOND = 20264.2031 ANGLE = 54501.2307 DIHED = 76321.1210 1-4 NB = 25234.2378 1-4 EEL = 341334.6318 VDWAALS = 231206.9708 EELEC = -2881217.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 69980.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644591.8241 EKtot = 486721.1905 EPtot = -2131313.0146 BOND = 20496.9739 ANGLE = 54456.4525 DIHED = 76304.4270 1-4 NB = 25325.9616 1-4 EEL = 341197.5353 VDWAALS = 230146.1820 EELEC = -2879240.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 69981.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644595.4118 EKtot = 488273.3738 EPtot = -2132868.7856 BOND = 20422.2284 ANGLE = 54424.1716 DIHED = 76342.1249 1-4 NB = 25219.5733 1-4 EEL = 341061.1486 VDWAALS = 231287.6699 EELEC = -2881625.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 69982.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644594.2871 EKtot = 487626.7821 EPtot = -2132221.0692 BOND = 20427.4770 ANGLE = 54482.2220 DIHED = 76308.5464 1-4 NB = 25308.4236 1-4 EEL = 341227.6529 VDWAALS = 231172.1708 EELEC = -2881147.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 69983.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644597.1739 EKtot = 487688.4822 EPtot = -2132285.6561 BOND = 20395.4822 ANGLE = 54398.0251 DIHED = 76171.6877 1-4 NB = 25201.4156 1-4 EEL = 341172.8419 VDWAALS = 230735.8642 EELEC = -2880360.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 69984.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644590.7854 EKtot = 487078.1178 EPtot = -2131668.9032 BOND = 20604.9968 ANGLE = 54560.5240 DIHED = 76247.5529 1-4 NB = 25304.6142 1-4 EEL = 341165.2709 VDWAALS = 231014.2659 EELEC = -2880566.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 69985.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644594.1371 EKtot = 488408.9091 EPtot = -2133003.0461 BOND = 20653.4649 ANGLE = 54316.6506 DIHED = 76273.9888 1-4 NB = 25257.8107 1-4 EEL = 340877.8061 VDWAALS = 230786.3260 EELEC = -2881169.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 69986.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644594.8943 EKtot = 487434.2545 EPtot = -2132029.1488 BOND = 20301.6724 ANGLE = 54220.3038 DIHED = 76337.2751 1-4 NB = 25319.1021 1-4 EEL = 341073.3889 VDWAALS = 231686.4250 EELEC = -2880967.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 69987.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644597.1060 EKtot = 488415.1256 EPtot = -2133012.2316 BOND = 20425.7553 ANGLE = 54038.8049 DIHED = 76287.6867 1-4 NB = 25141.0053 1-4 EEL = 341411.4772 VDWAALS = 229670.6461 EELEC = -2879987.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 69988.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644594.2054 EKtot = 487823.4992 EPtot = -2132417.7046 BOND = 20411.3573 ANGLE = 54175.3452 DIHED = 76057.3324 1-4 NB = 25293.2480 1-4 EEL = 341114.5121 VDWAALS = 229562.7988 EELEC = -2879032.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 69989.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644587.6842 EKtot = 486872.6751 EPtot = -2131460.3593 BOND = 20369.1196 ANGLE = 54600.9851 DIHED = 76203.0759 1-4 NB = 25238.3654 1-4 EEL = 341179.6289 VDWAALS = 231212.1897 EELEC = -2880263.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 69990.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644590.8839 EKtot = 487385.1412 EPtot = -2131976.0251 BOND = 20629.0757 ANGLE = 54168.2047 DIHED = 76144.7712 1-4 NB = 25265.2315 1-4 EEL = 341086.9051 VDWAALS = 229721.2390 EELEC = -2878991.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 69991.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644591.3315 EKtot = 487391.4507 EPtot = -2131982.7821 BOND = 20494.0166 ANGLE = 54112.0373 DIHED = 76184.9641 1-4 NB = 25263.4674 1-4 EEL = 341318.6642 VDWAALS = 230899.2851 EELEC = -2880255.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 69992.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644590.3140 EKtot = 487554.4515 EPtot = -2132144.7654 BOND = 20526.6325 ANGLE = 54319.4513 DIHED = 76127.2294 1-4 NB = 25286.2597 1-4 EEL = 340681.3736 VDWAALS = 230841.6161 EELEC = -2879927.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 69993.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644594.6340 EKtot = 488049.4673 EPtot = -2132644.1013 BOND = 20312.2078 ANGLE = 53864.0086 DIHED = 76221.0258 1-4 NB = 25251.3995 1-4 EEL = 341563.7251 VDWAALS = 230477.8265 EELEC = -2880334.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 69994.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644592.8755 EKtot = 487334.5818 EPtot = -2131927.4573 BOND = 20406.8143 ANGLE = 53967.4664 DIHED = 76199.3155 1-4 NB = 25260.4851 1-4 EEL = 341218.1637 VDWAALS = 230315.5090 EELEC = -2879295.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 69995.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644589.6842 EKtot = 486693.6904 EPtot = -2131283.3746 BOND = 20454.7504 ANGLE = 54315.5475 DIHED = 76279.0801 1-4 NB = 25240.1868 1-4 EEL = 341076.3511 VDWAALS = 230484.0759 EELEC = -2879133.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 69996.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644592.6242 EKtot = 487959.8348 EPtot = -2132552.4590 BOND = 20303.7421 ANGLE = 54186.3321 DIHED = 75939.1888 1-4 NB = 25310.0979 1-4 EEL = 341392.7541 VDWAALS = 228735.3683 EELEC = -2878419.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 69997.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644596.4674 EKtot = 487789.4790 EPtot = -2132385.9464 BOND = 20305.2530 ANGLE = 54107.4408 DIHED = 76094.0028 1-4 NB = 25278.8361 1-4 EEL = 341408.7974 VDWAALS = 231258.7269 EELEC = -2880839.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 69998.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644599.0965 EKtot = 488168.0105 EPtot = -2132767.1069 BOND = 20404.8409 ANGLE = 54085.2585 DIHED = 76156.3479 1-4 NB = 25273.9023 1-4 EEL = 341134.0882 VDWAALS = 231512.0651 EELEC = -2881333.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 69999.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644593.5365 EKtot = 487557.2755 EPtot = -2132150.8121 BOND = 20506.2991 ANGLE = 54281.8138 DIHED = 76096.4602 1-4 NB = 25242.7375 1-4 EEL = 340964.9999 VDWAALS = 230546.4016 EELEC = -2879789.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 70000.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644592.6783 EKtot = 487030.4028 EPtot = -2131623.0810 BOND = 20549.0608 ANGLE = 54225.6145 DIHED = 76191.8582 1-4 NB = 25229.6172 1-4 EEL = 341321.8212 VDWAALS = 230063.3684 EELEC = -2879204.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 70001.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644593.1555 EKtot = 487967.3948 EPtot = -2132560.5503 BOND = 20339.8925 ANGLE = 54048.7455 DIHED = 76122.5131 1-4 NB = 25249.4852 1-4 EEL = 341131.2995 VDWAALS = 231613.3750 EELEC = -2881065.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 70002.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644590.3045 EKtot = 487553.1503 EPtot = -2132143.4548 BOND = 20469.2828 ANGLE = 54345.1021 DIHED = 76161.8628 1-4 NB = 25288.5930 1-4 EEL = 341209.4572 VDWAALS = 229808.4785 EELEC = -2879426.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 70003.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644593.6294 EKtot = 487401.8318 EPtot = -2131995.4612 BOND = 20499.1019 ANGLE = 54302.4066 DIHED = 76301.3894 1-4 NB = 25257.9437 1-4 EEL = 341228.3103 VDWAALS = 229609.0693 EELEC = -2879193.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 70004.000 TEMP(K) = 319.70 PRESS = 0.0 Etot = -1644599.3073 EKtot = 489051.9080 EPtot = -2133651.2153 BOND = 20365.4430 ANGLE = 54216.0492 DIHED = 76270.7429 1-4 NB = 25288.1017 1-4 EEL = 341322.7879 VDWAALS = 231701.6449 EELEC = -2882815.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 70005.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644594.2122 EKtot = 487769.6115 EPtot = -2132363.8237 BOND = 20455.9461 ANGLE = 54418.9286 DIHED = 76262.1605 1-4 NB = 25259.6168 1-4 EEL = 341167.0400 VDWAALS = 230587.5058 EELEC = -2880515.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 70006.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644597.8151 EKtot = 487895.5903 EPtot = -2132493.4054 BOND = 20340.9095 ANGLE = 54364.8802 DIHED = 76297.7541 1-4 NB = 25290.9329 1-4 EEL = 341299.8078 VDWAALS = 230815.2231 EELEC = -2880902.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 70007.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644597.7884 EKtot = 487692.8848 EPtot = -2132290.6732 BOND = 20541.5608 ANGLE = 53992.7950 DIHED = 76344.5346 1-4 NB = 25274.5053 1-4 EEL = 341171.4588 VDWAALS = 229921.4474 EELEC = -2879536.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 70008.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644595.1576 EKtot = 487775.0306 EPtot = -2132370.1882 BOND = 20506.0855 ANGLE = 53993.9291 DIHED = 76307.6892 1-4 NB = 25208.3610 1-4 EEL = 341309.9154 VDWAALS = 231416.0800 EELEC = -2881112.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 70009.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644590.2772 EKtot = 487208.0895 EPtot = -2131798.3667 BOND = 20780.1117 ANGLE = 54050.2449 DIHED = 76268.0638 1-4 NB = 25257.2258 1-4 EEL = 341212.8686 VDWAALS = 230900.5435 EELEC = -2880267.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 70010.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644589.0490 EKtot = 487406.6878 EPtot = -2131995.7368 BOND = 20596.7632 ANGLE = 54348.9726 DIHED = 76296.9616 1-4 NB = 25308.5472 1-4 EEL = 341098.7641 VDWAALS = 231132.1642 EELEC = -2880777.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 70011.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644595.9906 EKtot = 487931.5235 EPtot = -2132527.5141 BOND = 20502.6516 ANGLE = 54273.4322 DIHED = 76188.1723 1-4 NB = 25302.8081 1-4 EEL = 340983.8722 VDWAALS = 230617.9305 EELEC = -2880396.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 70012.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644597.9550 EKtot = 487843.1004 EPtot = -2132441.0555 BOND = 20323.6495 ANGLE = 54252.6314 DIHED = 76102.0927 1-4 NB = 25398.0716 1-4 EEL = 341449.8833 VDWAALS = 230849.8529 EELEC = -2880817.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 70013.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644591.5617 EKtot = 487891.8834 EPtot = -2132483.4451 BOND = 20647.4150 ANGLE = 54336.0267 DIHED = 76264.4540 1-4 NB = 25293.5115 1-4 EEL = 341167.2664 VDWAALS = 230806.7699 EELEC = -2880998.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 70014.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644592.4776 EKtot = 487574.0479 EPtot = -2132166.5255 BOND = 20609.8363 ANGLE = 54286.6269 DIHED = 76084.6972 1-4 NB = 25300.8606 1-4 EEL = 341252.6213 VDWAALS = 230967.6979 EELEC = -2880668.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 70015.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644598.0986 EKtot = 487988.7708 EPtot = -2132586.8694 BOND = 20762.7248 ANGLE = 53886.1727 DIHED = 76220.8110 1-4 NB = 25216.2425 1-4 EEL = 341244.6982 VDWAALS = 230834.8508 EELEC = -2880752.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 70016.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644594.8702 EKtot = 487622.2177 EPtot = -2132217.0878 BOND = 20474.5681 ANGLE = 54184.0597 DIHED = 76284.0361 1-4 NB = 25308.1623 1-4 EEL = 341249.4038 VDWAALS = 229229.8472 EELEC = -2878947.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 70017.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644595.5156 EKtot = 487877.4157 EPtot = -2132472.9313 BOND = 20527.7740 ANGLE = 54228.5614 DIHED = 76182.1541 1-4 NB = 25270.0782 1-4 EEL = 341131.3772 VDWAALS = 230944.0700 EELEC = -2880756.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 70018.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644595.3331 EKtot = 487491.7659 EPtot = -2132087.0991 BOND = 20472.6813 ANGLE = 54043.6930 DIHED = 76297.4636 1-4 NB = 25299.2811 1-4 EEL = 341467.6116 VDWAALS = 231151.7849 EELEC = -2880819.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 70019.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644595.5572 EKtot = 487588.9686 EPtot = -2132184.5257 BOND = 20410.4455 ANGLE = 54516.1839 DIHED = 76251.4252 1-4 NB = 25153.0210 1-4 EEL = 341098.2947 VDWAALS = 230911.1266 EELEC = -2880525.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 70020.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644594.6701 EKtot = 487865.9180 EPtot = -2132460.5881 BOND = 20501.5139 ANGLE = 54177.2288 DIHED = 76386.8730 1-4 NB = 25364.1555 1-4 EEL = 341374.0084 VDWAALS = 230698.4940 EELEC = -2880962.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 70021.000 TEMP(K) = 317.99 PRESS = 0.0 Etot = -1644589.7988 EKtot = 486439.1747 EPtot = -2131028.9734 BOND = 20673.5073 ANGLE = 54320.2889 DIHED = 76162.8957 1-4 NB = 25411.3113 1-4 EEL = 341403.7664 VDWAALS = 230267.3689 EELEC = -2879268.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 70022.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644595.5116 EKtot = 487419.4192 EPtot = -2132014.9308 BOND = 20525.4146 ANGLE = 54253.0456 DIHED = 76206.7054 1-4 NB = 25424.7738 1-4 EEL = 341343.1174 VDWAALS = 230654.5368 EELEC = -2880422.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 70023.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644597.0437 EKtot = 487164.5382 EPtot = -2131761.5819 BOND = 20329.3762 ANGLE = 54325.9794 DIHED = 76211.2253 1-4 NB = 25163.7406 1-4 EEL = 341070.7253 VDWAALS = 229965.7274 EELEC = -2878828.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 70024.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644592.3558 EKtot = 487780.5455 EPtot = -2132372.9012 BOND = 20290.3150 ANGLE = 54525.2840 DIHED = 76182.1584 1-4 NB = 25260.3514 1-4 EEL = 340850.5618 VDWAALS = 230473.9266 EELEC = -2879955.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 70025.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644593.9461 EKtot = 487809.1776 EPtot = -2132403.1237 BOND = 20495.8658 ANGLE = 54377.3569 DIHED = 75934.1986 1-4 NB = 25325.8181 1-4 EEL = 340971.8412 VDWAALS = 230119.7112 EELEC = -2879627.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 70026.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644594.1213 EKtot = 488591.8894 EPtot = -2133186.0107 BOND = 20432.9966 ANGLE = 54288.9150 DIHED = 76192.0177 1-4 NB = 25260.9703 1-4 EEL = 341386.5647 VDWAALS = 230515.0980 EELEC = -2881262.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 70027.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644591.0078 EKtot = 487309.1306 EPtot = -2131900.1384 BOND = 20288.5211 ANGLE = 54668.0782 DIHED = 76069.1640 1-4 NB = 25124.2461 1-4 EEL = 340861.6723 VDWAALS = 231802.0139 EELEC = -2880713.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 70028.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644598.7412 EKtot = 488133.1201 EPtot = -2132731.8613 BOND = 20514.7813 ANGLE = 54172.7353 DIHED = 76023.4423 1-4 NB = 25135.0734 1-4 EEL = 341094.3323 VDWAALS = 230077.5497 EELEC = -2879749.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 70029.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644596.9181 EKtot = 487688.2542 EPtot = -2132285.1723 BOND = 20655.3573 ANGLE = 54222.9794 DIHED = 76099.9801 1-4 NB = 25211.2992 1-4 EEL = 341006.6040 VDWAALS = 230115.2045 EELEC = -2879596.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 70030.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644597.0412 EKtot = 488149.3885 EPtot = -2132746.4297 BOND = 20557.7649 ANGLE = 54201.2382 DIHED = 76202.6546 1-4 NB = 25245.3463 1-4 EEL = 341205.2961 VDWAALS = 231077.8926 EELEC = -2881236.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 70031.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644598.9824 EKtot = 487695.4696 EPtot = -2132294.4519 BOND = 20285.2299 ANGLE = 54199.2733 DIHED = 76301.3677 1-4 NB = 25264.3557 1-4 EEL = 341106.2327 VDWAALS = 230099.9283 EELEC = -2879550.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 70032.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644595.1679 EKtot = 487257.9176 EPtot = -2131853.0855 BOND = 20508.0315 ANGLE = 54181.4963 DIHED = 76088.4857 1-4 NB = 25350.5560 1-4 EEL = 341244.5373 VDWAALS = 230041.9366 EELEC = -2879268.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 70033.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644598.5922 EKtot = 487983.7161 EPtot = -2132582.3082 BOND = 20404.4353 ANGLE = 54183.7243 DIHED = 76321.3025 1-4 NB = 25266.6522 1-4 EEL = 341080.6505 VDWAALS = 231862.6822 EELEC = -2881701.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 70034.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644590.2894 EKtot = 487873.0554 EPtot = -2132463.3448 BOND = 20480.0361 ANGLE = 54310.7718 DIHED = 76341.6002 1-4 NB = 25178.2534 1-4 EEL = 341101.6523 VDWAALS = 231794.9988 EELEC = -2881670.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 70035.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644593.2200 EKtot = 487325.6435 EPtot = -2131918.8634 BOND = 20424.3354 ANGLE = 54409.3488 DIHED = 76088.7256 1-4 NB = 25221.6109 1-4 EEL = 341097.9384 VDWAALS = 230533.6754 EELEC = -2879694.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 70036.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644591.9730 EKtot = 487459.1783 EPtot = -2132051.1513 BOND = 20569.0743 ANGLE = 54235.0154 DIHED = 76225.8295 1-4 NB = 25154.0851 1-4 EEL = 340933.5726 VDWAALS = 230769.6199 EELEC = -2879938.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 70037.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644596.1380 EKtot = 487626.7733 EPtot = -2132222.9113 BOND = 20238.1989 ANGLE = 54369.0042 DIHED = 76287.7369 1-4 NB = 25257.6831 1-4 EEL = 341192.3817 VDWAALS = 230000.1337 EELEC = -2879568.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 70038.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644589.4867 EKtot = 487955.0133 EPtot = -2132544.5000 BOND = 20542.4205 ANGLE = 54120.2993 DIHED = 76273.1317 1-4 NB = 25194.1098 1-4 EEL = 341161.7618 VDWAALS = 231220.0470 EELEC = -2881056.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 70039.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644593.9490 EKtot = 487095.0342 EPtot = -2131688.9831 BOND = 20414.4286 ANGLE = 54334.5444 DIHED = 76390.1776 1-4 NB = 25166.8183 1-4 EEL = 341063.2597 VDWAALS = 230411.3966 EELEC = -2879469.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 70040.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644590.4145 EKtot = 487611.5612 EPtot = -2132201.9757 BOND = 20515.1737 ANGLE = 54260.2225 DIHED = 76315.3927 1-4 NB = 25168.4407 1-4 EEL = 341133.5858 VDWAALS = 229969.6487 EELEC = -2879564.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 70041.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644592.6842 EKtot = 487229.2697 EPtot = -2131821.9539 BOND = 20458.4815 ANGLE = 54050.0342 DIHED = 76310.7131 1-4 NB = 25265.5702 1-4 EEL = 341309.0426 VDWAALS = 230672.6586 EELEC = -2879888.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 70042.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644592.7467 EKtot = 487629.1824 EPtot = -2132221.9291 BOND = 20467.7939 ANGLE = 54045.2288 DIHED = 76390.9769 1-4 NB = 25339.8200 1-4 EEL = 341055.9357 VDWAALS = 230077.6819 EELEC = -2879599.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 70043.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644593.7661 EKtot = 487375.5725 EPtot = -2131969.3386 BOND = 20442.0613 ANGLE = 54294.7807 DIHED = 76377.9277 1-4 NB = 25239.9063 1-4 EEL = 340942.8740 VDWAALS = 230009.4912 EELEC = -2879276.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 70044.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644590.8186 EKtot = 486946.0042 EPtot = -2131536.8228 BOND = 20495.4900 ANGLE = 54104.9106 DIHED = 76147.0675 1-4 NB = 25274.7424 1-4 EEL = 341280.1521 VDWAALS = 230453.2456 EELEC = -2879292.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 70045.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644591.8201 EKtot = 488250.5422 EPtot = -2132842.3623 BOND = 20215.2230 ANGLE = 54319.1802 DIHED = 76247.6540 1-4 NB = 25335.7239 1-4 EEL = 341110.7249 VDWAALS = 228499.9185 EELEC = -2878570.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 70046.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644595.6013 EKtot = 487668.7785 EPtot = -2132264.3798 BOND = 20215.0514 ANGLE = 54430.0015 DIHED = 76237.1708 1-4 NB = 25267.6343 1-4 EEL = 341229.3574 VDWAALS = 229485.1072 EELEC = -2879128.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 70047.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644593.0528 EKtot = 487518.1209 EPtot = -2132111.1737 BOND = 20589.3935 ANGLE = 54003.5663 DIHED = 76233.6996 1-4 NB = 25252.5415 1-4 EEL = 340978.9037 VDWAALS = 230586.9242 EELEC = -2879756.2027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 70048.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644592.1767 EKtot = 487728.8123 EPtot = -2132320.9890 BOND = 20404.6681 ANGLE = 53927.1187 DIHED = 76135.5828 1-4 NB = 25341.1550 1-4 EEL = 341278.7317 VDWAALS = 231194.2993 EELEC = -2880602.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 70049.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644588.9503 EKtot = 487852.5876 EPtot = -2132441.5379 BOND = 20525.6783 ANGLE = 54169.1073 DIHED = 76259.4334 1-4 NB = 25220.0882 1-4 EEL = 340916.2937 VDWAALS = 230557.2214 EELEC = -2880089.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 70050.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644588.3781 EKtot = 487651.7693 EPtot = -2132240.1475 BOND = 20524.7102 ANGLE = 54399.5022 DIHED = 76154.7177 1-4 NB = 25211.0913 1-4 EEL = 341351.2089 VDWAALS = 232030.0195 EELEC = -2881911.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 70051.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644589.3628 EKtot = 488025.8538 EPtot = -2132615.2167 BOND = 20536.9728 ANGLE = 54410.6801 DIHED = 76105.6363 1-4 NB = 25261.0256 1-4 EEL = 341170.9188 VDWAALS = 231309.6194 EELEC = -2881410.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 70052.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644595.9111 EKtot = 487470.3727 EPtot = -2132066.2838 BOND = 20479.0094 ANGLE = 54341.1005 DIHED = 76324.5115 1-4 NB = 25260.3416 1-4 EEL = 340885.3562 VDWAALS = 228290.3226 EELEC = -2877646.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 70053.000 TEMP(K) = 319.86 PRESS = 0.0 Etot = -1644598.1610 EKtot = 489303.6467 EPtot = -2133901.8078 BOND = 20454.0174 ANGLE = 54148.1674 DIHED = 76142.6661 1-4 NB = 25254.6828 1-4 EEL = 340988.6942 VDWAALS = 230638.4036 EELEC = -2881528.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 70054.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644592.9722 EKtot = 488278.2374 EPtot = -2132871.2096 BOND = 20464.3428 ANGLE = 54546.0891 DIHED = 76156.2016 1-4 NB = 25185.8258 1-4 EEL = 340911.0537 VDWAALS = 230009.2782 EELEC = -2880144.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 70055.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644594.3390 EKtot = 488056.8626 EPtot = -2132651.2015 BOND = 20353.0240 ANGLE = 54315.5138 DIHED = 76329.7111 1-4 NB = 25280.4617 1-4 EEL = 340963.7110 VDWAALS = 230246.5319 EELEC = -2880140.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 70056.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644592.9877 EKtot = 487525.0125 EPtot = -2132118.0002 BOND = 20577.0800 ANGLE = 54223.6763 DIHED = 76128.8495 1-4 NB = 25246.0535 1-4 EEL = 341140.0877 VDWAALS = 231412.8971 EELEC = -2880846.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 70057.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644593.5840 EKtot = 487935.4880 EPtot = -2132529.0720 BOND = 20467.7212 ANGLE = 54254.8681 DIHED = 76168.6806 1-4 NB = 25146.8745 1-4 EEL = 341099.2096 VDWAALS = 232120.5049 EELEC = -2881786.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 70058.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644592.0245 EKtot = 487070.2874 EPtot = -2131662.3119 BOND = 20552.8982 ANGLE = 54328.4407 DIHED = 76013.9479 1-4 NB = 25219.9399 1-4 EEL = 340757.5903 VDWAALS = 231367.5327 EELEC = -2879902.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 70059.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644595.4253 EKtot = 488007.8559 EPtot = -2132603.2812 BOND = 20193.5995 ANGLE = 54349.5121 DIHED = 76237.1720 1-4 NB = 25355.8243 1-4 EEL = 341264.6070 VDWAALS = 230820.2269 EELEC = -2880824.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 70060.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644591.4027 EKtot = 487297.8177 EPtot = -2131889.2204 BOND = 20376.3891 ANGLE = 54221.2462 DIHED = 76213.4404 1-4 NB = 25355.5611 1-4 EEL = 341112.4772 VDWAALS = 228918.2855 EELEC = -2878086.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 70061.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644593.2395 EKtot = 487459.0669 EPtot = -2132052.3064 BOND = 20390.9627 ANGLE = 54263.0854 DIHED = 76190.5318 1-4 NB = 25268.0845 1-4 EEL = 340790.2885 VDWAALS = 229074.5462 EELEC = -2878029.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 70062.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644594.9266 EKtot = 487496.0625 EPtot = -2132090.9891 BOND = 20241.1711 ANGLE = 54107.0795 DIHED = 76152.3884 1-4 NB = 25402.2111 1-4 EEL = 341506.1771 VDWAALS = 230596.9194 EELEC = -2880096.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 70063.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644593.5710 EKtot = 488202.0203 EPtot = -2132795.5912 BOND = 20358.8531 ANGLE = 54396.2556 DIHED = 75996.7344 1-4 NB = 25267.7551 1-4 EEL = 341143.2107 VDWAALS = 230814.4267 EELEC = -2880772.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 70064.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644593.5052 EKtot = 487960.5240 EPtot = -2132554.0292 BOND = 20458.8016 ANGLE = 54119.9074 DIHED = 76107.1026 1-4 NB = 25348.9882 1-4 EEL = 341228.4844 VDWAALS = 229876.1323 EELEC = -2879693.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 70065.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644589.7503 EKtot = 487750.6722 EPtot = -2132340.4225 BOND = 20407.2250 ANGLE = 54455.3451 DIHED = 76329.0123 1-4 NB = 25240.0636 1-4 EEL = 340966.3454 VDWAALS = 230899.2054 EELEC = -2880637.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 70066.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644592.5554 EKtot = 487715.4388 EPtot = -2132307.9942 BOND = 20437.4820 ANGLE = 54508.8578 DIHED = 75991.8936 1-4 NB = 25287.3437 1-4 EEL = 341216.9939 VDWAALS = 229714.7270 EELEC = -2879465.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 70067.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644592.3527 EKtot = 486968.0161 EPtot = -2131560.3688 BOND = 20334.2929 ANGLE = 54550.7247 DIHED = 76304.4855 1-4 NB = 25294.2532 1-4 EEL = 341231.3725 VDWAALS = 230425.3328 EELEC = -2879700.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 70068.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644589.2726 EKtot = 486965.4768 EPtot = -2131554.7495 BOND = 20460.2956 ANGLE = 54257.7760 DIHED = 76310.9563 1-4 NB = 25264.5958 1-4 EEL = 341223.9276 VDWAALS = 230959.2868 EELEC = -2880031.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 70069.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644584.7824 EKtot = 487798.7960 EPtot = -2132383.5783 BOND = 20463.4822 ANGLE = 54420.6121 DIHED = 76093.1557 1-4 NB = 25331.5094 1-4 EEL = 341269.8285 VDWAALS = 231525.7929 EELEC = -2881487.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 70070.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644586.0485 EKtot = 488111.8008 EPtot = -2132697.8494 BOND = 20627.9001 ANGLE = 54079.3554 DIHED = 76247.5202 1-4 NB = 25129.8963 1-4 EEL = 340918.2264 VDWAALS = 231241.4546 EELEC = -2880942.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 70071.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644589.9317 EKtot = 487654.3449 EPtot = -2132244.2767 BOND = 20345.9191 ANGLE = 54349.3514 DIHED = 76181.5177 1-4 NB = 25182.2773 1-4 EEL = 341253.0006 VDWAALS = 230292.4494 EELEC = -2879848.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 70072.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644582.9273 EKtot = 487266.9509 EPtot = -2131849.8782 BOND = 20442.6921 ANGLE = 54612.3870 DIHED = 76143.7460 1-4 NB = 25395.1489 1-4 EEL = 340897.3119 VDWAALS = 230853.7749 EELEC = -2880194.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 70073.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644588.0178 EKtot = 487488.0459 EPtot = -2132076.0637 BOND = 20592.1686 ANGLE = 54269.1639 DIHED = 76350.7433 1-4 NB = 25211.9428 1-4 EEL = 341132.2094 VDWAALS = 231400.9458 EELEC = -2881033.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 70074.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644595.3788 EKtot = 488197.2958 EPtot = -2132792.6745 BOND = 20528.1797 ANGLE = 54376.6727 DIHED = 76281.5811 1-4 NB = 25144.1223 1-4 EEL = 340880.9088 VDWAALS = 230939.7839 EELEC = -2880943.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 70075.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644590.9392 EKtot = 487709.3811 EPtot = -2132300.3203 BOND = 20414.7974 ANGLE = 54268.8200 DIHED = 76215.8914 1-4 NB = 25254.0644 1-4 EEL = 340914.0288 VDWAALS = 230923.5785 EELEC = -2880291.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 70076.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644592.6003 EKtot = 488100.9877 EPtot = -2132693.5880 BOND = 20408.8549 ANGLE = 54005.8056 DIHED = 76288.8007 1-4 NB = 25253.1284 1-4 EEL = 340960.0951 VDWAALS = 230078.1994 EELEC = -2879688.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 70077.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644592.0202 EKtot = 487504.3559 EPtot = -2132096.3761 BOND = 20331.3499 ANGLE = 54167.9219 DIHED = 76257.1569 1-4 NB = 25223.4184 1-4 EEL = 340935.4822 VDWAALS = 231240.5675 EELEC = -2880252.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 70078.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644594.2354 EKtot = 488371.3079 EPtot = -2132965.5433 BOND = 20335.7607 ANGLE = 54113.2805 DIHED = 76071.3484 1-4 NB = 25193.7819 1-4 EEL = 340970.0811 VDWAALS = 229937.3853 EELEC = -2879587.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 70079.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644591.2239 EKtot = 487459.8815 EPtot = -2132051.1053 BOND = 20360.2332 ANGLE = 54258.8558 DIHED = 76221.3663 1-4 NB = 25285.2864 1-4 EEL = 341006.3246 VDWAALS = 231152.8185 EELEC = -2880335.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 70080.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644590.2435 EKtot = 487342.7338 EPtot = -2131932.9772 BOND = 20512.7902 ANGLE = 54288.1860 DIHED = 76157.6081 1-4 NB = 25187.0057 1-4 EEL = 341057.8685 VDWAALS = 229202.6354 EELEC = -2878339.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 70081.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644590.7749 EKtot = 488011.7077 EPtot = -2132602.4826 BOND = 20477.5048 ANGLE = 53991.7744 DIHED = 76261.5336 1-4 NB = 25292.2940 1-4 EEL = 341041.5241 VDWAALS = 230911.4812 EELEC = -2880578.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 70082.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644593.0454 EKtot = 488075.8123 EPtot = -2132668.8577 BOND = 20096.0895 ANGLE = 54607.8291 DIHED = 76216.6243 1-4 NB = 25348.0582 1-4 EEL = 341200.1199 VDWAALS = 232473.2615 EELEC = -2882610.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 70083.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644593.9377 EKtot = 487986.6285 EPtot = -2132580.5662 BOND = 20397.8860 ANGLE = 54501.5395 DIHED = 76292.6913 1-4 NB = 25308.1638 1-4 EEL = 341034.1433 VDWAALS = 230182.2391 EELEC = -2880297.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 70084.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644591.7323 EKtot = 487152.8894 EPtot = -2131744.6217 BOND = 20172.7889 ANGLE = 54319.7823 DIHED = 76116.6064 1-4 NB = 25269.2449 1-4 EEL = 341076.3841 VDWAALS = 231168.8697 EELEC = -2879868.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 70085.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644591.6965 EKtot = 487949.7628 EPtot = -2132541.4593 BOND = 20457.3451 ANGLE = 54131.6332 DIHED = 76364.7246 1-4 NB = 25200.4292 1-4 EEL = 340655.5449 VDWAALS = 229616.8376 EELEC = -2878967.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 70086.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644596.0387 EKtot = 487551.1686 EPtot = -2132147.2074 BOND = 20465.9752 ANGLE = 54312.8924 DIHED = 76300.9966 1-4 NB = 25335.2140 1-4 EEL = 341106.0833 VDWAALS = 230906.4620 EELEC = -2880574.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 70087.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644586.3367 EKtot = 487719.6757 EPtot = -2132306.0124 BOND = 20491.4067 ANGLE = 54082.6875 DIHED = 76247.5042 1-4 NB = 25366.9321 1-4 EEL = 341380.2518 VDWAALS = 231635.5925 EELEC = -2881510.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 70088.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644587.9971 EKtot = 487150.1253 EPtot = -2131738.1224 BOND = 20479.3832 ANGLE = 54047.7464 DIHED = 76182.9225 1-4 NB = 25286.3770 1-4 EEL = 341069.6885 VDWAALS = 230965.7033 EELEC = -2879769.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 70089.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644586.8989 EKtot = 487571.5158 EPtot = -2132158.4147 BOND = 20235.2855 ANGLE = 54103.1647 DIHED = 76372.3355 1-4 NB = 25330.3756 1-4 EEL = 341116.2746 VDWAALS = 231392.1859 EELEC = -2880708.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 70090.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644597.2467 EKtot = 487799.5000 EPtot = -2132396.7467 BOND = 20316.0457 ANGLE = 54227.9056 DIHED = 76329.3869 1-4 NB = 25311.4922 1-4 EEL = 341231.7945 VDWAALS = 230811.1862 EELEC = -2880624.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 70091.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644590.1237 EKtot = 487237.9016 EPtot = -2131828.0253 BOND = 20266.8482 ANGLE = 54453.4544 DIHED = 76230.5000 1-4 NB = 25274.4494 1-4 EEL = 340974.1699 VDWAALS = 229094.0009 EELEC = -2878121.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 70092.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644589.1465 EKtot = 488210.9076 EPtot = -2132800.0542 BOND = 20304.7231 ANGLE = 54383.3170 DIHED = 76259.9018 1-4 NB = 25223.5058 1-4 EEL = 341064.6565 VDWAALS = 230877.1198 EELEC = -2880913.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 70093.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644588.3705 EKtot = 488208.7480 EPtot = -2132797.1185 BOND = 20194.0571 ANGLE = 54300.7768 DIHED = 76279.2132 1-4 NB = 25291.0197 1-4 EEL = 341172.3275 VDWAALS = 230130.4292 EELEC = -2880164.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 70094.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644587.3367 EKtot = 487924.6995 EPtot = -2132512.0362 BOND = 20634.9352 ANGLE = 54135.9799 DIHED = 76236.8929 1-4 NB = 25197.9018 1-4 EEL = 340941.9893 VDWAALS = 231216.6586 EELEC = -2880876.3940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 70095.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644586.8140 EKtot = 487079.2397 EPtot = -2131666.0538 BOND = 20511.3231 ANGLE = 54244.0570 DIHED = 76051.4689 1-4 NB = 25231.7597 1-4 EEL = 341098.9305 VDWAALS = 229746.8882 EELEC = -2878550.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 70096.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644582.0913 EKtot = 487178.7242 EPtot = -2131760.8155 BOND = 20695.1987 ANGLE = 54430.3627 DIHED = 76228.8935 1-4 NB = 25087.3542 1-4 EEL = 340824.9241 VDWAALS = 229533.1664 EELEC = -2878560.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 70097.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644590.4961 EKtot = 487122.8429 EPtot = -2131713.3390 BOND = 20513.6093 ANGLE = 54265.7457 DIHED = 76294.5316 1-4 NB = 25295.2456 1-4 EEL = 341097.2212 VDWAALS = 230398.0181 EELEC = -2879577.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 70098.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644590.0607 EKtot = 487377.7664 EPtot = -2131967.8271 BOND = 20315.0055 ANGLE = 53866.2181 DIHED = 76215.0834 1-4 NB = 25339.8278 1-4 EEL = 341455.5710 VDWAALS = 231363.5612 EELEC = -2880523.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 70099.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644591.7714 EKtot = 487786.5977 EPtot = -2132378.3692 BOND = 20351.2157 ANGLE = 54090.4487 DIHED = 76337.7721 1-4 NB = 25291.3682 1-4 EEL = 341051.8443 VDWAALS = 230213.6596 EELEC = -2879714.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 70100.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644592.4137 EKtot = 487454.9168 EPtot = -2132047.3304 BOND = 20460.2671 ANGLE = 54150.5161 DIHED = 76239.6049 1-4 NB = 25268.8808 1-4 EEL = 341076.3408 VDWAALS = 231240.1530 EELEC = -2880483.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 70101.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644586.5313 EKtot = 487065.4797 EPtot = -2131652.0110 BOND = 20404.8016 ANGLE = 54338.2360 DIHED = 76376.5189 1-4 NB = 25313.2538 1-4 EEL = 341240.2545 VDWAALS = 231107.1670 EELEC = -2880432.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 70102.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644588.6530 EKtot = 487325.9623 EPtot = -2131914.6153 BOND = 20409.8699 ANGLE = 54363.1779 DIHED = 76153.6172 1-4 NB = 25206.1600 1-4 EEL = 340829.2071 VDWAALS = 229823.1783 EELEC = -2878699.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 70103.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644594.8616 EKtot = 488005.4905 EPtot = -2132600.3522 BOND = 20465.1033 ANGLE = 54196.7374 DIHED = 76170.2847 1-4 NB = 25185.4077 1-4 EEL = 340770.7114 VDWAALS = 230889.7455 EELEC = -2880278.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 70104.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644596.2159 EKtot = 487652.8094 EPtot = -2132249.0253 BOND = 20375.8839 ANGLE = 54058.5218 DIHED = 76321.5578 1-4 NB = 25252.6775 1-4 EEL = 341131.6410 VDWAALS = 230881.5889 EELEC = -2880270.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 70105.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644588.5116 EKtot = 487629.3567 EPtot = -2132217.8683 BOND = 20482.7262 ANGLE = 54140.6732 DIHED = 76071.2423 1-4 NB = 25252.2336 1-4 EEL = 341090.8982 VDWAALS = 230390.4572 EELEC = -2879646.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 70106.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644591.0469 EKtot = 487855.6019 EPtot = -2132446.6488 BOND = 20660.8573 ANGLE = 53969.9935 DIHED = 76071.5213 1-4 NB = 25328.3775 1-4 EEL = 341250.8088 VDWAALS = 230762.2189 EELEC = -2880490.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 70107.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644594.5657 EKtot = 487606.3536 EPtot = -2132200.9193 BOND = 20393.8650 ANGLE = 53989.8983 DIHED = 76293.7587 1-4 NB = 25218.9831 1-4 EEL = 341092.5205 VDWAALS = 230180.8800 EELEC = -2879370.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 70108.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644590.7925 EKtot = 487029.2173 EPtot = -2131620.0098 BOND = 20438.1776 ANGLE = 54236.0962 DIHED = 76273.1763 1-4 NB = 25225.8170 1-4 EEL = 341054.9208 VDWAALS = 230786.6984 EELEC = -2879634.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 70109.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644586.9700 EKtot = 487005.3891 EPtot = -2131592.3591 BOND = 20494.9778 ANGLE = 54654.0655 DIHED = 76117.6423 1-4 NB = 25304.5289 1-4 EEL = 341246.2993 VDWAALS = 230426.1666 EELEC = -2879836.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 70110.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644591.1264 EKtot = 487382.7762 EPtot = -2131973.9025 BOND = 20367.6261 ANGLE = 54459.2326 DIHED = 76033.5662 1-4 NB = 25190.1289 1-4 EEL = 341054.5967 VDWAALS = 230465.5152 EELEC = -2879544.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 70111.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644587.3978 EKtot = 488142.3617 EPtot = -2132729.7596 BOND = 20423.3990 ANGLE = 54135.6693 DIHED = 76100.8263 1-4 NB = 25349.4641 1-4 EEL = 341278.6565 VDWAALS = 230938.9911 EELEC = -2880956.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 70112.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644586.2680 EKtot = 488100.9270 EPtot = -2132687.1950 BOND = 20729.0920 ANGLE = 54296.1126 DIHED = 76132.0350 1-4 NB = 25227.1686 1-4 EEL = 341128.3162 VDWAALS = 231390.7658 EELEC = -2881590.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 70113.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644596.6293 EKtot = 486958.8954 EPtot = -2131555.5247 BOND = 20257.6010 ANGLE = 54202.8424 DIHED = 76358.0556 1-4 NB = 25418.8553 1-4 EEL = 341117.2108 VDWAALS = 229816.5457 EELEC = -2878726.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 70114.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644593.8315 EKtot = 487931.1724 EPtot = -2132525.0038 BOND = 20376.3541 ANGLE = 54052.1593 DIHED = 76171.4075 1-4 NB = 25222.9899 1-4 EEL = 340931.3879 VDWAALS = 230625.9444 EELEC = -2879905.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 70115.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644593.3794 EKtot = 487883.2354 EPtot = -2132476.6148 BOND = 20547.3490 ANGLE = 54232.9558 DIHED = 76232.8497 1-4 NB = 25252.6793 1-4 EEL = 341350.7116 VDWAALS = 230571.8303 EELEC = -2880664.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 70116.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644594.5279 EKtot = 487266.0022 EPtot = -2131860.5301 BOND = 20545.9694 ANGLE = 53865.3013 DIHED = 76306.4498 1-4 NB = 25230.1445 1-4 EEL = 340929.5746 VDWAALS = 231206.5846 EELEC = -2879944.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 70117.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644590.2628 EKtot = 487520.4235 EPtot = -2132110.6864 BOND = 20363.4387 ANGLE = 54111.7598 DIHED = 76216.1108 1-4 NB = 25237.2429 1-4 EEL = 341217.4717 VDWAALS = 230371.3816 EELEC = -2879628.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 70118.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644595.5686 EKtot = 487813.2445 EPtot = -2132408.8131 BOND = 20414.0841 ANGLE = 54224.8779 DIHED = 76213.9184 1-4 NB = 25380.2809 1-4 EEL = 341226.2616 VDWAALS = 230307.8641 EELEC = -2880176.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 70119.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644592.1576 EKtot = 487278.2043 EPtot = -2131870.3619 BOND = 20440.0582 ANGLE = 54239.8665 DIHED = 76217.8091 1-4 NB = 25354.1147 1-4 EEL = 340932.9656 VDWAALS = 230971.8518 EELEC = -2880027.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 70120.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644594.3667 EKtot = 487485.0646 EPtot = -2132079.4313 BOND = 20465.0270 ANGLE = 54149.0180 DIHED = 76121.9111 1-4 NB = 25366.6196 1-4 EEL = 341474.8966 VDWAALS = 229028.1748 EELEC = -2878685.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 70121.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644591.7900 EKtot = 487164.5886 EPtot = -2131756.3786 BOND = 20368.6784 ANGLE = 54614.4227 DIHED = 76279.3348 1-4 NB = 25305.5016 1-4 EEL = 341035.6270 VDWAALS = 231669.2961 EELEC = -2881029.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 70122.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644593.6248 EKtot = 486978.2109 EPtot = -2131571.8357 BOND = 20646.7894 ANGLE = 54026.5325 DIHED = 76243.5102 1-4 NB = 25251.6858 1-4 EEL = 341349.2751 VDWAALS = 230762.0264 EELEC = -2879851.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 70123.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644595.9019 EKtot = 487963.8708 EPtot = -2132559.7727 BOND = 20524.9163 ANGLE = 54140.0344 DIHED = 76236.9661 1-4 NB = 25327.3015 1-4 EEL = 341223.3273 VDWAALS = 230343.7800 EELEC = -2880356.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 70124.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644593.7038 EKtot = 487399.0242 EPtot = -2131992.7280 BOND = 20334.9699 ANGLE = 54699.2957 DIHED = 76310.3312 1-4 NB = 25200.3844 1-4 EEL = 340818.3185 VDWAALS = 231587.4661 EELEC = -2880943.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 70125.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644591.9098 EKtot = 488536.5826 EPtot = -2133128.4924 BOND = 20418.7289 ANGLE = 54465.0425 DIHED = 76213.5923 1-4 NB = 25342.8154 1-4 EEL = 340975.0538 VDWAALS = 230993.0430 EELEC = -2881536.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 70126.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644595.6413 EKtot = 487785.9075 EPtot = -2132381.5488 BOND = 20385.1993 ANGLE = 54063.9060 DIHED = 76235.8904 1-4 NB = 25415.8417 1-4 EEL = 341139.7554 VDWAALS = 231152.0797 EELEC = -2880774.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 70127.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644593.2026 EKtot = 488035.4271 EPtot = -2132628.6297 BOND = 20458.8634 ANGLE = 54156.8110 DIHED = 76179.6278 1-4 NB = 25371.8947 1-4 EEL = 341320.2018 VDWAALS = 231089.1215 EELEC = -2881205.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 70128.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644593.5846 EKtot = 488135.0622 EPtot = -2132728.6468 BOND = 20568.3140 ANGLE = 54017.4625 DIHED = 76218.1178 1-4 NB = 25320.9745 1-4 EEL = 341120.4279 VDWAALS = 230728.7821 EELEC = -2880702.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 70129.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644587.2523 EKtot = 486965.5815 EPtot = -2131552.8338 BOND = 20647.1620 ANGLE = 54555.8029 DIHED = 76125.7606 1-4 NB = 25312.4646 1-4 EEL = 340886.3166 VDWAALS = 230609.1947 EELEC = -2879689.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 70130.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644589.5449 EKtot = 487056.8352 EPtot = -2131646.3801 BOND = 20719.4958 ANGLE = 54267.5129 DIHED = 76207.0680 1-4 NB = 25328.9339 1-4 EEL = 341150.2185 VDWAALS = 230409.9085 EELEC = -2879729.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 70131.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644593.5021 EKtot = 487546.4758 EPtot = -2132139.9779 BOND = 20560.7587 ANGLE = 54187.6256 DIHED = 76088.5733 1-4 NB = 25232.5614 1-4 EEL = 341189.5695 VDWAALS = 230236.4436 EELEC = -2879635.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 70132.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644595.3920 EKtot = 487788.3388 EPtot = -2132383.7308 BOND = 20459.6787 ANGLE = 54202.6065 DIHED = 76206.9655 1-4 NB = 25234.0039 1-4 EEL = 340987.5514 VDWAALS = 229250.3595 EELEC = -2878724.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 70133.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644598.1229 EKtot = 488411.0613 EPtot = -2133009.1841 BOND = 20574.0134 ANGLE = 54277.9474 DIHED = 76232.7419 1-4 NB = 25364.8021 1-4 EEL = 341175.8281 VDWAALS = 231350.8970 EELEC = -2881985.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 70134.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644595.6744 EKtot = 487713.3084 EPtot = -2132308.9828 BOND = 20478.9617 ANGLE = 54321.8438 DIHED = 76116.4697 1-4 NB = 25218.3537 1-4 EEL = 340945.0247 VDWAALS = 231454.7651 EELEC = -2880844.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 70135.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644595.5942 EKtot = 488297.9464 EPtot = -2132893.5405 BOND = 20403.0922 ANGLE = 53970.6513 DIHED = 76069.1336 1-4 NB = 25330.2435 1-4 EEL = 341128.4719 VDWAALS = 230821.3874 EELEC = -2880616.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 70136.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644590.3536 EKtot = 488419.8321 EPtot = -2133010.1857 BOND = 20351.5699 ANGLE = 54036.6749 DIHED = 76166.3784 1-4 NB = 25298.6744 1-4 EEL = 341332.4085 VDWAALS = 230987.6463 EELEC = -2881183.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 70137.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644587.0830 EKtot = 487547.3567 EPtot = -2132134.4397 BOND = 20482.3306 ANGLE = 54468.1959 DIHED = 76198.8840 1-4 NB = 25269.2969 1-4 EEL = 341114.3854 VDWAALS = 232101.5479 EELEC = -2881769.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 70138.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644590.6652 EKtot = 487328.5856 EPtot = -2131919.2507 BOND = 20689.7686 ANGLE = 54458.1275 DIHED = 76064.0620 1-4 NB = 25279.6747 1-4 EEL = 341035.4562 VDWAALS = 231533.1655 EELEC = -2880979.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 70139.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644591.5197 EKtot = 487862.5730 EPtot = -2132454.0927 BOND = 20482.7945 ANGLE = 54231.2259 DIHED = 76190.8581 1-4 NB = 25359.2056 1-4 EEL = 341043.7437 VDWAALS = 230709.1657 EELEC = -2880471.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 70140.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644588.3748 EKtot = 487966.7868 EPtot = -2132555.1616 BOND = 20428.0068 ANGLE = 54535.0061 DIHED = 76181.6350 1-4 NB = 25271.9760 1-4 EEL = 341237.1765 VDWAALS = 231223.2038 EELEC = -2881432.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 70141.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644596.6885 EKtot = 488225.4317 EPtot = -2132822.1202 BOND = 20350.5233 ANGLE = 54269.7608 DIHED = 76307.4038 1-4 NB = 25223.7205 1-4 EEL = 341067.7444 VDWAALS = 231188.9550 EELEC = -2881230.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 70142.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644593.6390 EKtot = 488181.0380 EPtot = -2132774.6769 BOND = 20389.9726 ANGLE = 54538.1576 DIHED = 76060.3497 1-4 NB = 25207.1872 1-4 EEL = 341308.2630 VDWAALS = 232209.2667 EELEC = -2882487.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 70143.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644587.3949 EKtot = 487965.8907 EPtot = -2132553.2856 BOND = 20613.7884 ANGLE = 54269.9109 DIHED = 76141.3906 1-4 NB = 25306.5959 1-4 EEL = 341146.1886 VDWAALS = 231078.3327 EELEC = -2881109.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 70144.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644587.5920 EKtot = 488284.7907 EPtot = -2132872.3827 BOND = 20326.5998 ANGLE = 54442.8889 DIHED = 76157.9063 1-4 NB = 25217.3710 1-4 EEL = 341203.1563 VDWAALS = 232051.6342 EELEC = -2882271.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 70145.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644590.0550 EKtot = 487445.8430 EPtot = -2132035.8980 BOND = 20268.9888 ANGLE = 54354.8119 DIHED = 76180.9816 1-4 NB = 25234.7951 1-4 EEL = 341216.4814 VDWAALS = 230871.7612 EELEC = -2880163.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 70146.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644591.4023 EKtot = 488067.6037 EPtot = -2132659.0060 BOND = 20355.7980 ANGLE = 54070.1333 DIHED = 76410.3451 1-4 NB = 25276.8512 1-4 EEL = 341089.9663 VDWAALS = 231459.3413 EELEC = -2881321.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 70147.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644585.7024 EKtot = 487058.5539 EPtot = -2131644.2563 BOND = 20283.8007 ANGLE = 54107.7947 DIHED = 76086.1060 1-4 NB = 25299.9941 1-4 EEL = 341282.2855 VDWAALS = 230825.9069 EELEC = -2879530.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 70148.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644586.7029 EKtot = 487368.5986 EPtot = -2131955.3015 BOND = 20542.9215 ANGLE = 54138.4976 DIHED = 76194.5964 1-4 NB = 25177.4539 1-4 EEL = 341028.5354 VDWAALS = 232064.4900 EELEC = -2881101.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 70149.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644588.0311 EKtot = 487230.0316 EPtot = -2131818.0627 BOND = 20329.1711 ANGLE = 54320.4863 DIHED = 76074.8726 1-4 NB = 25262.7631 1-4 EEL = 341074.5963 VDWAALS = 231309.3038 EELEC = -2880189.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 70150.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644595.6417 EKtot = 487972.0377 EPtot = -2132567.6794 BOND = 20356.2230 ANGLE = 54308.0309 DIHED = 76207.1318 1-4 NB = 25204.4223 1-4 EEL = 340912.0611 VDWAALS = 230825.5984 EELEC = -2880381.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 70151.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644589.2895 EKtot = 487500.9183 EPtot = -2132090.2078 BOND = 20436.2152 ANGLE = 54191.6527 DIHED = 75998.1921 1-4 NB = 25180.8431 1-4 EEL = 340769.2865 VDWAALS = 231379.8205 EELEC = -2880046.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 70152.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644588.8058 EKtot = 487700.4189 EPtot = -2132289.2247 BOND = 20628.3963 ANGLE = 54161.5544 DIHED = 76261.4879 1-4 NB = 25196.4855 1-4 EEL = 341149.1086 VDWAALS = 229339.8574 EELEC = -2879026.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 70153.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644596.3020 EKtot = 488145.5248 EPtot = -2132741.8268 BOND = 20528.7003 ANGLE = 54050.6158 DIHED = 76131.8543 1-4 NB = 25226.2521 1-4 EEL = 340848.6763 VDWAALS = 232066.9129 EELEC = -2881594.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 70154.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644589.5858 EKtot = 488385.6957 EPtot = -2132975.2815 BOND = 20527.6387 ANGLE = 54329.4824 DIHED = 76066.0558 1-4 NB = 25316.7203 1-4 EEL = 341272.9218 VDWAALS = 230626.4639 EELEC = -2881114.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 70155.000 TEMP(K) = 319.72 PRESS = 0.0 Etot = -1644600.3304 EKtot = 489079.7223 EPtot = -2133680.0527 BOND = 20380.5126 ANGLE = 53970.2013 DIHED = 76175.2660 1-4 NB = 25264.0677 1-4 EEL = 341374.6496 VDWAALS = 230098.0481 EELEC = -2880942.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 70156.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644590.9979 EKtot = 487643.9857 EPtot = -2132234.9836 BOND = 20524.8681 ANGLE = 54301.2272 DIHED = 76195.4707 1-4 NB = 25347.9717 1-4 EEL = 341258.3832 VDWAALS = 230277.3281 EELEC = -2880140.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 70157.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644591.6409 EKtot = 487790.7176 EPtot = -2132382.3585 BOND = 20604.6114 ANGLE = 54573.3283 DIHED = 76242.6356 1-4 NB = 25247.3104 1-4 EEL = 340935.2758 VDWAALS = 231517.1766 EELEC = -2881502.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 70158.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644595.9595 EKtot = 487833.4714 EPtot = -2132429.4309 BOND = 20482.9518 ANGLE = 54133.1910 DIHED = 76226.9453 1-4 NB = 25302.8569 1-4 EEL = 341078.6676 VDWAALS = 232396.7341 EELEC = -2882050.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 70159.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644589.4103 EKtot = 487790.7247 EPtot = -2132380.1350 BOND = 20622.0296 ANGLE = 54237.6236 DIHED = 76141.5448 1-4 NB = 25279.9586 1-4 EEL = 341118.2240 VDWAALS = 231838.7464 EELEC = -2881618.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 70160.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644595.0209 EKtot = 488171.2385 EPtot = -2132766.2594 BOND = 20496.6465 ANGLE = 54362.1815 DIHED = 76202.7888 1-4 NB = 25275.6487 1-4 EEL = 341334.7001 VDWAALS = 231175.8209 EELEC = -2881614.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 70161.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644595.3933 EKtot = 487871.0584 EPtot = -2132466.4517 BOND = 20390.1345 ANGLE = 54512.6632 DIHED = 76195.3131 1-4 NB = 25260.4476 1-4 EEL = 341157.5299 VDWAALS = 231460.5436 EELEC = -2881443.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 70162.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644590.6999 EKtot = 487922.8133 EPtot = -2132513.5132 BOND = 20373.3014 ANGLE = 54405.9741 DIHED = 76272.1693 1-4 NB = 25308.1840 1-4 EEL = 341065.9373 VDWAALS = 230930.7157 EELEC = -2880869.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 70163.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644592.9219 EKtot = 488069.1833 EPtot = -2132662.1053 BOND = 20394.3258 ANGLE = 54396.3776 DIHED = 76274.6510 1-4 NB = 25217.0760 1-4 EEL = 341065.3354 VDWAALS = 231335.7385 EELEC = -2881345.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 70164.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644587.8757 EKtot = 487426.6655 EPtot = -2132014.5412 BOND = 20663.0524 ANGLE = 54318.3449 DIHED = 76259.9799 1-4 NB = 25201.9624 1-4 EEL = 340838.6807 VDWAALS = 229759.2361 EELEC = -2879055.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 70165.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644587.9734 EKtot = 487748.4073 EPtot = -2132336.3807 BOND = 20497.7444 ANGLE = 54183.3611 DIHED = 76290.4386 1-4 NB = 25354.8657 1-4 EEL = 341549.0681 VDWAALS = 230728.9779 EELEC = -2880940.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 70166.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644588.4655 EKtot = 487263.5276 EPtot = -2131851.9931 BOND = 20412.2940 ANGLE = 54220.8924 DIHED = 76114.1476 1-4 NB = 25277.4560 1-4 EEL = 341189.3282 VDWAALS = 230345.7663 EELEC = -2879411.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 70167.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644593.6807 EKtot = 487741.1565 EPtot = -2132334.8372 BOND = 20223.3221 ANGLE = 54059.8001 DIHED = 76101.8882 1-4 NB = 25357.6909 1-4 EEL = 341146.5939 VDWAALS = 230461.5358 EELEC = -2879685.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 70168.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644586.1343 EKtot = 487793.7204 EPtot = -2132379.8548 BOND = 20416.0046 ANGLE = 54111.1899 DIHED = 76062.1230 1-4 NB = 25286.2157 1-4 EEL = 341052.7278 VDWAALS = 231084.9331 EELEC = -2880393.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 70169.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644584.5056 EKtot = 487482.6620 EPtot = -2132067.1677 BOND = 20399.3739 ANGLE = 54313.6819 DIHED = 76117.9842 1-4 NB = 25297.3779 1-4 EEL = 341297.8869 VDWAALS = 230970.6671 EELEC = -2880464.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 70170.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644591.1710 EKtot = 487197.2628 EPtot = -2131788.4339 BOND = 20314.5345 ANGLE = 54324.8388 DIHED = 76139.7369 1-4 NB = 25269.3295 1-4 EEL = 341262.2935 VDWAALS = 230689.9828 EELEC = -2879789.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 70171.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644585.8246 EKtot = 487478.3311 EPtot = -2132064.1557 BOND = 20619.2425 ANGLE = 54153.4497 DIHED = 76119.5355 1-4 NB = 25362.3988 1-4 EEL = 341426.1839 VDWAALS = 231013.6396 EELEC = -2880758.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 70172.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644589.2393 EKtot = 487336.2393 EPtot = -2131925.4786 BOND = 20462.4460 ANGLE = 54297.6106 DIHED = 76115.0658 1-4 NB = 25366.3486 1-4 EEL = 341068.7734 VDWAALS = 230257.8841 EELEC = -2879493.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 70173.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644585.5566 EKtot = 487647.8122 EPtot = -2132233.3688 BOND = 20353.8780 ANGLE = 54265.1999 DIHED = 76350.0423 1-4 NB = 25311.8208 1-4 EEL = 341584.6935 VDWAALS = 230233.6189 EELEC = -2880332.6222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 70174.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644582.5515 EKtot = 487280.8802 EPtot = -2131863.4317 BOND = 20546.5459 ANGLE = 54259.7101 DIHED = 76297.0997 1-4 NB = 25219.8335 1-4 EEL = 341089.6311 VDWAALS = 230147.4269 EELEC = -2879423.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 70175.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644586.7499 EKtot = 488139.9715 EPtot = -2132726.7214 BOND = 20412.1310 ANGLE = 54470.5876 DIHED = 76134.3705 1-4 NB = 25245.5430 1-4 EEL = 341509.0980 VDWAALS = 230733.3789 EELEC = -2881231.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 70176.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644592.6438 EKtot = 488061.9925 EPtot = -2132654.6362 BOND = 20302.5588 ANGLE = 54413.6921 DIHED = 75959.2231 1-4 NB = 25191.1495 1-4 EEL = 341333.8976 VDWAALS = 230814.2960 EELEC = -2880669.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 70177.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644591.3626 EKtot = 486926.0778 EPtot = -2131517.4404 BOND = 20462.6378 ANGLE = 54380.7719 DIHED = 76159.6966 1-4 NB = 25312.1590 1-4 EEL = 341298.0996 VDWAALS = 230434.8202 EELEC = -2879565.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 70178.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644584.7329 EKtot = 487115.2246 EPtot = -2131699.9575 BOND = 20508.1943 ANGLE = 54151.6567 DIHED = 75985.4648 1-4 NB = 25390.1582 1-4 EEL = 341145.9590 VDWAALS = 230694.0263 EELEC = -2879575.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 70179.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644589.7540 EKtot = 486898.3655 EPtot = -2131488.1195 BOND = 20337.2930 ANGLE = 54650.4736 DIHED = 76201.9429 1-4 NB = 25354.3060 1-4 EEL = 341164.8237 VDWAALS = 230918.2231 EELEC = -2880115.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 70180.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644589.7565 EKtot = 487487.5359 EPtot = -2132077.2924 BOND = 20465.5600 ANGLE = 54192.4000 DIHED = 76106.8322 1-4 NB = 25299.6942 1-4 EEL = 341223.1374 VDWAALS = 230105.6687 EELEC = -2879470.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 70181.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644594.1940 EKtot = 488150.9706 EPtot = -2132745.1646 BOND = 20481.7841 ANGLE = 54160.6772 DIHED = 76107.4174 1-4 NB = 25201.0624 1-4 EEL = 341065.9313 VDWAALS = 231261.9430 EELEC = -2881023.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 70182.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644591.6700 EKtot = 487703.4811 EPtot = -2132295.1511 BOND = 20319.1108 ANGLE = 54091.4111 DIHED = 76279.7528 1-4 NB = 25232.2103 1-4 EEL = 341168.4171 VDWAALS = 230255.5119 EELEC = -2879641.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 70183.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644588.6689 EKtot = 487427.6184 EPtot = -2132016.2872 BOND = 20403.4466 ANGLE = 54118.4733 DIHED = 76175.0920 1-4 NB = 25309.5131 1-4 EEL = 341022.5010 VDWAALS = 229777.6634 EELEC = -2878822.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 70184.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644586.7469 EKtot = 487854.8485 EPtot = -2132441.5954 BOND = 20732.4590 ANGLE = 54116.8177 DIHED = 76172.2098 1-4 NB = 25238.3374 1-4 EEL = 341166.3972 VDWAALS = 230765.3265 EELEC = -2880633.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 70185.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644589.3431 EKtot = 487727.9729 EPtot = -2132317.3159 BOND = 20388.9586 ANGLE = 54124.7071 DIHED = 76153.2948 1-4 NB = 25277.6511 1-4 EEL = 340950.1334 VDWAALS = 230055.9474 EELEC = -2879268.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 70186.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644589.4747 EKtot = 487310.8781 EPtot = -2131900.3529 BOND = 20605.6338 ANGLE = 54184.4261 DIHED = 76105.8998 1-4 NB = 25377.6553 1-4 EEL = 341080.7215 VDWAALS = 230963.9511 EELEC = -2880218.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 70187.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644581.2472 EKtot = 487813.3830 EPtot = -2132394.6302 BOND = 20355.5186 ANGLE = 54627.0068 DIHED = 76167.9731 1-4 NB = 25326.5712 1-4 EEL = 341190.8919 VDWAALS = 229944.9649 EELEC = -2880007.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 70188.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644587.5071 EKtot = 488015.7923 EPtot = -2132603.2994 BOND = 20372.7686 ANGLE = 54349.9538 DIHED = 76131.3601 1-4 NB = 25367.5780 1-4 EEL = 341435.8097 VDWAALS = 229734.9743 EELEC = -2879995.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 70189.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644586.8940 EKtot = 487309.4461 EPtot = -2131896.3400 BOND = 20252.6191 ANGLE = 54547.5988 DIHED = 76319.6942 1-4 NB = 25276.0038 1-4 EEL = 341254.5018 VDWAALS = 231579.1410 EELEC = -2881125.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 70190.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644581.7894 EKtot = 487187.7705 EPtot = -2131769.5599 BOND = 20236.3073 ANGLE = 54513.4048 DIHED = 76210.0415 1-4 NB = 25345.8782 1-4 EEL = 341254.3239 VDWAALS = 230087.4031 EELEC = -2879416.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 70191.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644590.0958 EKtot = 488062.1922 EPtot = -2132652.2880 BOND = 20555.2302 ANGLE = 54275.5818 DIHED = 76387.3884 1-4 NB = 25193.3456 1-4 EEL = 341183.8646 VDWAALS = 230155.0812 EELEC = -2880402.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 70192.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644588.5968 EKtot = 487997.8830 EPtot = -2132586.4799 BOND = 20430.5101 ANGLE = 54446.9058 DIHED = 76294.0129 1-4 NB = 25179.5600 1-4 EEL = 340875.4127 VDWAALS = 230751.6736 EELEC = -2880564.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 70193.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644585.2981 EKtot = 487051.2907 EPtot = -2131636.5888 BOND = 20621.1476 ANGLE = 54578.3543 DIHED = 76176.4245 1-4 NB = 25245.4808 1-4 EEL = 341048.1747 VDWAALS = 231185.7408 EELEC = -2880491.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 70194.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644590.4746 EKtot = 488315.6628 EPtot = -2132906.1374 BOND = 20471.2735 ANGLE = 54215.7308 DIHED = 76151.5310 1-4 NB = 25348.4860 1-4 EEL = 341307.8938 VDWAALS = 232016.0097 EELEC = -2882417.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 70195.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644595.6992 EKtot = 488122.3171 EPtot = -2132718.0163 BOND = 20486.3719 ANGLE = 53966.4148 DIHED = 76164.7671 1-4 NB = 25290.0549 1-4 EEL = 341148.5110 VDWAALS = 231277.1614 EELEC = -2881051.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 70196.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644587.8011 EKtot = 487786.8900 EPtot = -2132374.6911 BOND = 20576.8519 ANGLE = 54177.6400 DIHED = 76120.5273 1-4 NB = 25345.5346 1-4 EEL = 341146.6797 VDWAALS = 231210.4971 EELEC = -2880952.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 70197.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644591.8753 EKtot = 487882.6464 EPtot = -2132474.5217 BOND = 20520.3972 ANGLE = 53841.0145 DIHED = 76064.5983 1-4 NB = 25400.0051 1-4 EEL = 341434.7463 VDWAALS = 231007.3932 EELEC = -2880742.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 70198.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644587.4218 EKtot = 486893.5758 EPtot = -2131480.9975 BOND = 20441.6993 ANGLE = 54341.4891 DIHED = 76394.4520 1-4 NB = 25336.6378 1-4 EEL = 341227.9714 VDWAALS = 231497.1138 EELEC = -2880720.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 70199.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644587.5958 EKtot = 487653.2736 EPtot = -2132240.8694 BOND = 20519.6269 ANGLE = 54328.6745 DIHED = 76188.4787 1-4 NB = 25313.6155 1-4 EEL = 341003.0588 VDWAALS = 230934.7302 EELEC = -2880529.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 70200.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644583.8746 EKtot = 487834.7220 EPtot = -2132418.5966 BOND = 20373.8563 ANGLE = 54490.9115 DIHED = 76129.7167 1-4 NB = 25228.7587 1-4 EEL = 341154.4904 VDWAALS = 229913.1583 EELEC = -2879709.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 70201.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644582.8123 EKtot = 487466.6560 EPtot = -2132049.4683 BOND = 20410.4820 ANGLE = 54189.3045 DIHED = 76255.3842 1-4 NB = 25302.1073 1-4 EEL = 341250.0136 VDWAALS = 230673.4043 EELEC = -2880130.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 70202.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644580.9011 EKtot = 488262.7248 EPtot = -2132843.6258 BOND = 20445.9445 ANGLE = 54153.6837 DIHED = 76201.5456 1-4 NB = 25195.2755 1-4 EEL = 341237.1799 VDWAALS = 232698.2446 EELEC = -2882775.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 70203.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644582.9328 EKtot = 487558.3481 EPtot = -2132141.2809 BOND = 20428.9020 ANGLE = 54523.0458 DIHED = 76132.8641 1-4 NB = 25242.6473 1-4 EEL = 341020.9535 VDWAALS = 229975.6981 EELEC = -2879465.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 70204.000 TEMP(K) = 318.07 PRESS = 0.0 Etot = -1644589.4636 EKtot = 486558.4707 EPtot = -2131147.9343 BOND = 20637.7668 ANGLE = 54341.6716 DIHED = 76163.1157 1-4 NB = 25140.8758 1-4 EEL = 341075.1015 VDWAALS = 230145.4880 EELEC = -2878651.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 70205.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644593.7910 EKtot = 487597.9976 EPtot = -2132191.7886 BOND = 20594.4858 ANGLE = 54178.8287 DIHED = 76363.9149 1-4 NB = 25332.8004 1-4 EEL = 341301.6259 VDWAALS = 232029.1250 EELEC = -2881992.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 70206.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644591.7543 EKtot = 488179.6127 EPtot = -2132771.3670 BOND = 20383.1160 ANGLE = 54383.1024 DIHED = 76134.2751 1-4 NB = 25174.1723 1-4 EEL = 341116.6021 VDWAALS = 231480.5629 EELEC = -2881443.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 70207.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -1644591.7247 EKtot = 488883.9777 EPtot = -2133475.7025 BOND = 20325.7410 ANGLE = 54466.6525 DIHED = 76341.8720 1-4 NB = 25137.1646 1-4 EEL = 341064.3514 VDWAALS = 231863.9456 EELEC = -2882675.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 70208.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644586.7778 EKtot = 487596.5327 EPtot = -2132183.3105 BOND = 20447.9465 ANGLE = 54381.2162 DIHED = 76082.2628 1-4 NB = 25152.9943 1-4 EEL = 341041.8581 VDWAALS = 230620.8584 EELEC = -2879910.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 70209.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644584.0590 EKtot = 487531.7377 EPtot = -2132115.7966 BOND = 20589.1694 ANGLE = 54136.7398 DIHED = 76054.4950 1-4 NB = 25260.8549 1-4 EEL = 341453.6219 VDWAALS = 229812.0475 EELEC = -2879422.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 70210.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644582.8674 EKtot = 487563.4655 EPtot = -2132146.3329 BOND = 20561.8350 ANGLE = 54531.1192 DIHED = 76059.6006 1-4 NB = 25208.2955 1-4 EEL = 341093.3973 VDWAALS = 230128.2673 EELEC = -2879728.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 70211.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644586.7920 EKtot = 487632.9141 EPtot = -2132219.7062 BOND = 20478.7465 ANGLE = 54499.8896 DIHED = 76339.5303 1-4 NB = 25280.9126 1-4 EEL = 341152.7750 VDWAALS = 229359.1789 EELEC = -2879330.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 70212.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644585.0079 EKtot = 487485.3420 EPtot = -2132070.3499 BOND = 20451.8477 ANGLE = 54507.7612 DIHED = 76317.2843 1-4 NB = 25312.3988 1-4 EEL = 341146.1900 VDWAALS = 230727.6150 EELEC = -2880533.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 70213.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644589.5399 EKtot = 487803.1655 EPtot = -2132392.7054 BOND = 20451.0336 ANGLE = 54579.7779 DIHED = 76372.1291 1-4 NB = 25314.4022 1-4 EEL = 341287.4457 VDWAALS = 231886.9720 EELEC = -2882284.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 70214.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644587.7524 EKtot = 487701.0839 EPtot = -2132288.8363 BOND = 20174.9091 ANGLE = 54669.2862 DIHED = 76341.0769 1-4 NB = 25158.8318 1-4 EEL = 341304.4723 VDWAALS = 230847.9307 EELEC = -2880785.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 70215.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644589.2350 EKtot = 488077.2345 EPtot = -2132666.4695 BOND = 20378.8069 ANGLE = 54556.3051 DIHED = 76313.6315 1-4 NB = 25358.1354 1-4 EEL = 341070.5961 VDWAALS = 230677.0757 EELEC = -2881021.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 70216.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644589.5856 EKtot = 487351.2724 EPtot = -2131940.8580 BOND = 20535.2362 ANGLE = 54261.0734 DIHED = 76183.8045 1-4 NB = 25328.3718 1-4 EEL = 341470.6738 VDWAALS = 230597.4428 EELEC = -2880317.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 70217.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644588.9998 EKtot = 487740.1979 EPtot = -2132329.1978 BOND = 20597.1314 ANGLE = 54651.3005 DIHED = 76283.5696 1-4 NB = 25171.3685 1-4 EEL = 341197.1835 VDWAALS = 230563.8834 EELEC = -2880793.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 70218.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644593.2551 EKtot = 488050.2177 EPtot = -2132643.4728 BOND = 20565.0582 ANGLE = 54406.6905 DIHED = 76394.7427 1-4 NB = 25334.8106 1-4 EEL = 341501.5453 VDWAALS = 230829.9204 EELEC = -2881676.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 70219.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644590.7519 EKtot = 487979.5590 EPtot = -2132570.3109 BOND = 20471.1461 ANGLE = 54255.1354 DIHED = 76280.3972 1-4 NB = 25320.8021 1-4 EEL = 341365.1093 VDWAALS = 231152.2636 EELEC = -2881415.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 70220.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644592.8031 EKtot = 487792.2854 EPtot = -2132385.0886 BOND = 20413.9168 ANGLE = 54045.1794 DIHED = 76153.2164 1-4 NB = 25212.5875 1-4 EEL = 341239.1896 VDWAALS = 230281.6130 EELEC = -2879730.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 70221.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644581.8306 EKtot = 487788.5665 EPtot = -2132370.3972 BOND = 20351.2766 ANGLE = 54595.5328 DIHED = 76104.8037 1-4 NB = 25320.2288 1-4 EEL = 341322.4758 VDWAALS = 231553.7538 EELEC = -2881618.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 70222.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644588.9461 EKtot = 488029.4460 EPtot = -2132618.3921 BOND = 20485.8721 ANGLE = 54358.0835 DIHED = 76286.2384 1-4 NB = 25490.6665 1-4 EEL = 341210.3972 VDWAALS = 230710.1704 EELEC = -2881159.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 70223.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644584.6819 EKtot = 486861.9460 EPtot = -2131446.6280 BOND = 20383.5188 ANGLE = 54501.9798 DIHED = 76243.8738 1-4 NB = 25188.5143 1-4 EEL = 341253.1976 VDWAALS = 228674.9076 EELEC = -2877692.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 70224.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644581.7878 EKtot = 487482.7331 EPtot = -2132064.5209 BOND = 20553.2177 ANGLE = 54120.9764 DIHED = 76264.7229 1-4 NB = 25174.8952 1-4 EEL = 341261.5882 VDWAALS = 230125.6216 EELEC = -2879565.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 70225.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644585.9534 EKtot = 487875.0882 EPtot = -2132461.0416 BOND = 20467.4191 ANGLE = 54307.7575 DIHED = 76135.3957 1-4 NB = 25266.3685 1-4 EEL = 341346.3941 VDWAALS = 230494.3999 EELEC = -2880478.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 70226.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644587.1044 EKtot = 487397.7548 EPtot = -2131984.8592 BOND = 20709.7260 ANGLE = 54000.2734 DIHED = 76363.3853 1-4 NB = 25304.2642 1-4 EEL = 341023.7162 VDWAALS = 229823.8195 EELEC = -2879210.0437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 70227.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644587.4189 EKtot = 487387.9897 EPtot = -2131975.4086 BOND = 20369.9380 ANGLE = 54346.2531 DIHED = 76470.4748 1-4 NB = 25210.3674 1-4 EEL = 341192.4545 VDWAALS = 229722.5947 EELEC = -2879287.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 70228.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644592.6814 EKtot = 487484.6080 EPtot = -2132077.2894 BOND = 20489.9816 ANGLE = 54154.5950 DIHED = 76154.0656 1-4 NB = 25163.2542 1-4 EEL = 341145.0711 VDWAALS = 231298.6052 EELEC = -2880482.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 70229.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644591.5170 EKtot = 487499.1197 EPtot = -2132090.6368 BOND = 20319.6653 ANGLE = 53965.2382 DIHED = 76136.3461 1-4 NB = 25381.2824 1-4 EEL = 341531.0840 VDWAALS = 230082.9408 EELEC = -2879507.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 70230.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644593.6816 EKtot = 488932.1696 EPtot = -2133525.8512 BOND = 20437.3870 ANGLE = 54117.3663 DIHED = 76218.6931 1-4 NB = 25278.4569 1-4 EEL = 341173.6092 VDWAALS = 230720.6902 EELEC = -2881472.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 70231.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644593.0089 EKtot = 487686.8544 EPtot = -2132279.8633 BOND = 20258.5353 ANGLE = 54006.8245 DIHED = 76328.8996 1-4 NB = 25272.9929 1-4 EEL = 341414.7839 VDWAALS = 231335.1976 EELEC = -2880897.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 70232.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644593.3672 EKtot = 488201.2382 EPtot = -2132794.6054 BOND = 20467.9852 ANGLE = 54237.4147 DIHED = 76099.6221 1-4 NB = 25285.8341 1-4 EEL = 340981.4029 VDWAALS = 230683.4599 EELEC = -2880550.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 70233.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644586.4362 EKtot = 487278.0986 EPtot = -2131864.5348 BOND = 20653.9948 ANGLE = 54536.2737 DIHED = 76204.8433 1-4 NB = 25090.8467 1-4 EEL = 340940.5968 VDWAALS = 231018.5735 EELEC = -2880309.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 70234.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644586.0110 EKtot = 488245.6759 EPtot = -2132831.6870 BOND = 20499.1397 ANGLE = 54218.0055 DIHED = 76119.1993 1-4 NB = 25187.1808 1-4 EEL = 341213.5958 VDWAALS = 230361.9811 EELEC = -2880430.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 70235.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644584.1852 EKtot = 487797.6285 EPtot = -2132381.8137 BOND = 20447.8881 ANGLE = 54202.9312 DIHED = 76309.3786 1-4 NB = 25280.4235 1-4 EEL = 341167.9676 VDWAALS = 231323.2786 EELEC = -2881113.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 70236.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644590.4632 EKtot = 487507.4042 EPtot = -2132097.8675 BOND = 20437.8476 ANGLE = 54264.3671 DIHED = 76323.9776 1-4 NB = 25251.3186 1-4 EEL = 340934.1656 VDWAALS = 229132.8244 EELEC = -2878442.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 70237.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644590.8304 EKtot = 487339.8655 EPtot = -2131930.6958 BOND = 20569.8512 ANGLE = 54286.9657 DIHED = 76300.2672 1-4 NB = 25137.7978 1-4 EEL = 341055.9123 VDWAALS = 229663.7759 EELEC = -2878945.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 70238.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644583.8442 EKtot = 487607.5335 EPtot = -2132191.3776 BOND = 20485.2712 ANGLE = 54450.4997 DIHED = 76205.0916 1-4 NB = 25300.2632 1-4 EEL = 341119.0421 VDWAALS = 230228.4308 EELEC = -2879979.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 70239.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644591.8257 EKtot = 487867.7889 EPtot = -2132459.6145 BOND = 20294.0096 ANGLE = 54247.1642 DIHED = 76225.5242 1-4 NB = 25280.2740 1-4 EEL = 341028.5673 VDWAALS = 231082.6299 EELEC = -2880617.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 70240.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644586.8573 EKtot = 487613.0165 EPtot = -2132199.8737 BOND = 20678.0281 ANGLE = 53870.3004 DIHED = 76361.9799 1-4 NB = 25281.7984 1-4 EEL = 341308.2503 VDWAALS = 230422.4056 EELEC = -2880122.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 70241.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644591.0233 EKtot = 488015.7552 EPtot = -2132606.7785 BOND = 20306.4527 ANGLE = 54147.8057 DIHED = 76358.4071 1-4 NB = 25332.4610 1-4 EEL = 341071.0908 VDWAALS = 230379.4136 EELEC = -2880202.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 70242.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644589.0938 EKtot = 487641.5159 EPtot = -2132230.6097 BOND = 20381.9767 ANGLE = 54245.5808 DIHED = 76287.6190 1-4 NB = 25334.8537 1-4 EEL = 341310.3136 VDWAALS = 230681.7869 EELEC = -2880472.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 70243.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644590.9534 EKtot = 487365.5427 EPtot = -2131956.4961 BOND = 20390.4124 ANGLE = 54617.5665 DIHED = 76230.2208 1-4 NB = 25293.1502 1-4 EEL = 341188.8732 VDWAALS = 229739.4979 EELEC = -2879416.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 70244.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644594.4469 EKtot = 488141.9634 EPtot = -2132736.4103 BOND = 20514.8718 ANGLE = 54185.5427 DIHED = 76208.2992 1-4 NB = 25342.3635 1-4 EEL = 341324.7023 VDWAALS = 231178.1855 EELEC = -2881490.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 70245.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644589.4220 EKtot = 487034.9040 EPtot = -2131624.3261 BOND = 20630.9344 ANGLE = 54200.3902 DIHED = 76323.5076 1-4 NB = 25249.6053 1-4 EEL = 341411.7757 VDWAALS = 230003.7413 EELEC = -2879444.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 70246.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644589.7667 EKtot = 487723.2335 EPtot = -2132313.0002 BOND = 20449.9911 ANGLE = 54003.2278 DIHED = 76139.1240 1-4 NB = 25265.2768 1-4 EEL = 341277.7658 VDWAALS = 230561.4506 EELEC = -2880009.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 70247.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644588.5850 EKtot = 487633.7577 EPtot = -2132222.3427 BOND = 20453.2040 ANGLE = 54190.6869 DIHED = 76171.7839 1-4 NB = 25365.8009 1-4 EEL = 341068.7391 VDWAALS = 230061.4092 EELEC = -2879533.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 70248.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644591.4593 EKtot = 487562.3383 EPtot = -2132153.7976 BOND = 20586.3900 ANGLE = 54068.7044 DIHED = 76201.5849 1-4 NB = 25273.5053 1-4 EEL = 341309.8196 VDWAALS = 230023.4371 EELEC = -2879617.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 70249.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644588.1936 EKtot = 487981.8555 EPtot = -2132570.0491 BOND = 20384.3917 ANGLE = 54465.2708 DIHED = 76281.7420 1-4 NB = 25184.5344 1-4 EEL = 341206.1848 VDWAALS = 230404.2915 EELEC = -2880496.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 70250.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644590.3516 EKtot = 488115.5327 EPtot = -2132705.8843 BOND = 20451.7241 ANGLE = 54034.4337 DIHED = 76241.1997 1-4 NB = 25242.9241 1-4 EEL = 341469.7835 VDWAALS = 231528.8161 EELEC = -2881674.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 70251.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644586.5088 EKtot = 488175.6330 EPtot = -2132762.1417 BOND = 20403.9610 ANGLE = 54482.6591 DIHED = 76326.3076 1-4 NB = 25295.6211 1-4 EEL = 341043.8692 VDWAALS = 231151.1679 EELEC = -2881465.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 70252.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644589.3676 EKtot = 487401.0675 EPtot = -2131990.4351 BOND = 20609.4084 ANGLE = 54342.3752 DIHED = 76359.9636 1-4 NB = 25223.7422 1-4 EEL = 341153.9008 VDWAALS = 230153.2699 EELEC = -2879833.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 70253.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644588.3781 EKtot = 487401.5154 EPtot = -2131989.8935 BOND = 20413.0207 ANGLE = 54208.6174 DIHED = 76209.0126 1-4 NB = 25285.9668 1-4 EEL = 341339.1860 VDWAALS = 231010.8612 EELEC = -2880456.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 70254.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644587.6795 EKtot = 487624.7816 EPtot = -2132212.4611 BOND = 20682.6408 ANGLE = 54367.9123 DIHED = 76266.9513 1-4 NB = 25221.5984 1-4 EEL = 341097.7082 VDWAALS = 230207.0146 EELEC = -2880056.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 70255.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644587.8409 EKtot = 487951.7164 EPtot = -2132539.5573 BOND = 20635.9200 ANGLE = 54222.3178 DIHED = 76278.8888 1-4 NB = 25210.3041 1-4 EEL = 341195.3952 VDWAALS = 230911.5127 EELEC = -2880993.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 70256.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644594.3482 EKtot = 487320.3748 EPtot = -2131914.7230 BOND = 20455.4483 ANGLE = 54500.3927 DIHED = 76320.9282 1-4 NB = 25247.2238 1-4 EEL = 341217.9392 VDWAALS = 230420.8632 EELEC = -2880077.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 70257.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644588.1387 EKtot = 487249.4886 EPtot = -2131837.6272 BOND = 20371.4960 ANGLE = 54530.9018 DIHED = 76318.3068 1-4 NB = 25220.6160 1-4 EEL = 341224.1106 VDWAALS = 230303.7981 EELEC = -2879806.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 70258.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644587.6653 EKtot = 488129.4556 EPtot = -2132717.1209 BOND = 20503.6270 ANGLE = 54287.6438 DIHED = 76305.6599 1-4 NB = 25256.8177 1-4 EEL = 341004.5025 VDWAALS = 230942.0389 EELEC = -2881017.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 70259.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644599.2425 EKtot = 487259.8208 EPtot = -2131859.0633 BOND = 20622.7277 ANGLE = 54198.4137 DIHED = 76306.6977 1-4 NB = 25271.4650 1-4 EEL = 341144.6059 VDWAALS = 231337.2554 EELEC = -2880740.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 70260.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644590.3750 EKtot = 487841.2166 EPtot = -2132431.5917 BOND = 20427.5292 ANGLE = 54419.3249 DIHED = 76082.1672 1-4 NB = 25409.6181 1-4 EEL = 341278.3794 VDWAALS = 230971.9876 EELEC = -2881020.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 70261.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644588.8057 EKtot = 487869.1202 EPtot = -2132457.9259 BOND = 20546.9173 ANGLE = 54374.0324 DIHED = 76157.0468 1-4 NB = 25179.9250 1-4 EEL = 341085.9188 VDWAALS = 229319.7773 EELEC = -2879121.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 70262.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644595.1151 EKtot = 487810.5699 EPtot = -2132405.6849 BOND = 20489.9494 ANGLE = 54267.5192 DIHED = 76099.7902 1-4 NB = 25250.3883 1-4 EEL = 341118.4533 VDWAALS = 230622.5294 EELEC = -2880254.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 70263.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644585.6653 EKtot = 487438.9773 EPtot = -2132024.6427 BOND = 20710.1322 ANGLE = 54229.9795 DIHED = 76247.1369 1-4 NB = 25220.5450 1-4 EEL = 341111.5283 VDWAALS = 231054.4656 EELEC = -2880598.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 70264.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644585.4580 EKtot = 488433.1641 EPtot = -2133018.6221 BOND = 20530.9987 ANGLE = 54217.2263 DIHED = 76186.9342 1-4 NB = 25187.0118 1-4 EEL = 341336.3228 VDWAALS = 231387.5829 EELEC = -2881864.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 70265.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644587.5455 EKtot = 487849.6366 EPtot = -2132437.1821 BOND = 20455.2383 ANGLE = 54290.8880 DIHED = 76116.7543 1-4 NB = 25305.8545 1-4 EEL = 341382.2231 VDWAALS = 230132.7360 EELEC = -2880120.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 70266.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644590.5699 EKtot = 487973.8431 EPtot = -2132564.4130 BOND = 20307.3241 ANGLE = 54375.9128 DIHED = 76205.2530 1-4 NB = 25244.2117 1-4 EEL = 341105.1669 VDWAALS = 231037.0132 EELEC = -2880839.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 70267.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644584.6870 EKtot = 487615.4040 EPtot = -2132200.0910 BOND = 20391.8607 ANGLE = 54488.4319 DIHED = 76217.6805 1-4 NB = 25429.1569 1-4 EEL = 341448.6309 VDWAALS = 231499.6760 EELEC = -2881675.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 70268.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644590.3378 EKtot = 488486.9805 EPtot = -2133077.3183 BOND = 20416.5638 ANGLE = 54530.9553 DIHED = 76268.8171 1-4 NB = 25202.3674 1-4 EEL = 341195.1151 VDWAALS = 231510.2231 EELEC = -2882201.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 70269.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644587.5032 EKtot = 487646.0198 EPtot = -2132233.5231 BOND = 20521.0907 ANGLE = 54316.1530 DIHED = 76014.8722 1-4 NB = 25313.7331 1-4 EEL = 341502.8022 VDWAALS = 230599.4894 EELEC = -2880501.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 70270.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644592.8048 EKtot = 487640.3122 EPtot = -2132233.1170 BOND = 20328.0942 ANGLE = 54144.9744 DIHED = 76323.0286 1-4 NB = 25311.0068 1-4 EEL = 340946.2551 VDWAALS = 230229.3338 EELEC = -2879515.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 70271.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644592.7250 EKtot = 486973.2309 EPtot = -2131565.9559 BOND = 20407.9316 ANGLE = 54203.5680 DIHED = 76457.6114 1-4 NB = 25284.7024 1-4 EEL = 341197.6611 VDWAALS = 230918.3078 EELEC = -2880035.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 70272.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644585.3883 EKtot = 488033.8422 EPtot = -2132619.2305 BOND = 20319.3731 ANGLE = 54323.0104 DIHED = 76059.8481 1-4 NB = 25322.1821 1-4 EEL = 341440.0600 VDWAALS = 231898.5626 EELEC = -2881982.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 70273.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644586.7220 EKtot = 488646.9138 EPtot = -2133233.6358 BOND = 20520.9176 ANGLE = 54154.1701 DIHED = 76204.2042 1-4 NB = 25212.9331 1-4 EEL = 341206.9211 VDWAALS = 231363.2071 EELEC = -2881895.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 70274.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644596.0367 EKtot = 487709.1422 EPtot = -2132305.1789 BOND = 20294.5480 ANGLE = 54020.3138 DIHED = 76198.2175 1-4 NB = 25254.1619 1-4 EEL = 341410.5661 VDWAALS = 230756.7558 EELEC = -2880239.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 70275.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644589.8118 EKtot = 487169.8877 EPtot = -2131759.6995 BOND = 20499.0648 ANGLE = 54066.8548 DIHED = 76182.9926 1-4 NB = 25330.2253 1-4 EEL = 341136.1698 VDWAALS = 230583.3482 EELEC = -2879558.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 70276.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644591.9367 EKtot = 487717.3004 EPtot = -2132309.2372 BOND = 20321.7153 ANGLE = 54515.2968 DIHED = 76246.2110 1-4 NB = 25246.8164 1-4 EEL = 341203.3030 VDWAALS = 230335.9875 EELEC = -2880178.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 70277.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644588.0999 EKtot = 488110.5281 EPtot = -2132698.6280 BOND = 20678.4622 ANGLE = 54246.5072 DIHED = 76066.5875 1-4 NB = 25183.6629 1-4 EEL = 341185.3164 VDWAALS = 231573.4323 EELEC = -2881632.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 70278.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644594.1314 EKtot = 488181.8741 EPtot = -2132776.0055 BOND = 20557.6586 ANGLE = 54365.5166 DIHED = 76080.8498 1-4 NB = 25261.2697 1-4 EEL = 341085.3618 VDWAALS = 230618.1202 EELEC = -2880744.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 70279.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644585.3654 EKtot = 487640.5100 EPtot = -2132225.8753 BOND = 20526.6154 ANGLE = 54531.7361 DIHED = 76380.8350 1-4 NB = 25219.6187 1-4 EEL = 340969.7836 VDWAALS = 231177.2232 EELEC = -2881031.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 70280.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644592.3738 EKtot = 488312.2981 EPtot = -2132904.6720 BOND = 20283.9025 ANGLE = 54351.5643 DIHED = 76218.2994 1-4 NB = 25302.7384 1-4 EEL = 341212.2274 VDWAALS = 230265.8490 EELEC = -2880539.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 70281.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644585.6271 EKtot = 487562.5267 EPtot = -2132148.1538 BOND = 20299.2699 ANGLE = 54478.2114 DIHED = 76119.3196 1-4 NB = 25220.7505 1-4 EEL = 341286.6787 VDWAALS = 231315.3441 EELEC = -2880867.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 70282.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644582.5586 EKtot = 488174.0663 EPtot = -2132756.6249 BOND = 20610.3317 ANGLE = 54273.6241 DIHED = 76169.6712 1-4 NB = 25300.8845 1-4 EEL = 341576.0988 VDWAALS = 230642.8284 EELEC = -2881330.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 70283.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644586.4136 EKtot = 488254.4096 EPtot = -2132840.8232 BOND = 20376.8634 ANGLE = 54673.5547 DIHED = 76260.9099 1-4 NB = 25332.4821 1-4 EEL = 341186.6104 VDWAALS = 230760.2240 EELEC = -2881431.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 70284.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644587.3929 EKtot = 488388.0196 EPtot = -2132975.4125 BOND = 20538.7782 ANGLE = 54162.7954 DIHED = 76120.7493 1-4 NB = 25287.9549 1-4 EEL = 341155.1702 VDWAALS = 231119.7822 EELEC = -2881360.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 70285.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644590.3738 EKtot = 487867.3585 EPtot = -2132457.7323 BOND = 20720.5224 ANGLE = 53931.1859 DIHED = 75975.3405 1-4 NB = 25266.4771 1-4 EEL = 341343.9333 VDWAALS = 231373.6638 EELEC = -2881068.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 70286.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644589.3176 EKtot = 487848.4364 EPtot = -2132437.7539 BOND = 20512.7259 ANGLE = 54257.3128 DIHED = 76074.0531 1-4 NB = 25129.1314 1-4 EEL = 341114.7260 VDWAALS = 230576.2516 EELEC = -2880101.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 70287.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644589.4623 EKtot = 486853.9644 EPtot = -2131443.4267 BOND = 20681.7572 ANGLE = 54500.4159 DIHED = 76125.1387 1-4 NB = 25247.5984 1-4 EEL = 341116.7143 VDWAALS = 230942.9524 EELEC = -2880058.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 70288.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644590.7176 EKtot = 487692.2117 EPtot = -2132282.9294 BOND = 20327.4732 ANGLE = 54257.7786 DIHED = 76131.5310 1-4 NB = 25301.9711 1-4 EEL = 341372.7542 VDWAALS = 230556.8311 EELEC = -2880231.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 70289.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644592.9987 EKtot = 487636.1077 EPtot = -2132229.1065 BOND = 20393.8384 ANGLE = 54139.9577 DIHED = 76111.2750 1-4 NB = 25275.3934 1-4 EEL = 341483.2629 VDWAALS = 230549.0970 EELEC = -2880181.9309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 70290.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644593.2871 EKtot = 487960.3222 EPtot = -2132553.6093 BOND = 20586.7637 ANGLE = 53804.8287 DIHED = 76276.3856 1-4 NB = 25197.9171 1-4 EEL = 341227.5910 VDWAALS = 230924.0100 EELEC = -2880571.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 70291.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644587.5200 EKtot = 487519.6452 EPtot = -2132107.1653 BOND = 20315.8361 ANGLE = 54283.0120 DIHED = 76216.0075 1-4 NB = 25260.6249 1-4 EEL = 341159.4894 VDWAALS = 231782.2374 EELEC = -2881124.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 70292.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644588.3157 EKtot = 487813.7116 EPtot = -2132402.0273 BOND = 20202.0157 ANGLE = 54447.0728 DIHED = 76234.9700 1-4 NB = 25211.6692 1-4 EEL = 341223.1281 VDWAALS = 230064.3101 EELEC = -2879785.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 70293.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644581.9612 EKtot = 487809.4783 EPtot = -2132391.4395 BOND = 20344.1477 ANGLE = 54227.5886 DIHED = 76144.9154 1-4 NB = 25232.3012 1-4 EEL = 341478.0506 VDWAALS = 231789.2372 EELEC = -2881607.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 70294.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644590.7664 EKtot = 487353.7917 EPtot = -2131944.5580 BOND = 20373.3236 ANGLE = 53913.6349 DIHED = 76130.6638 1-4 NB = 25209.9187 1-4 EEL = 341414.0142 VDWAALS = 229989.5209 EELEC = -2878975.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 70295.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644586.9995 EKtot = 486974.3779 EPtot = -2131561.3774 BOND = 20547.3370 ANGLE = 54481.5736 DIHED = 76118.9156 1-4 NB = 25231.3897 1-4 EEL = 341326.5120 VDWAALS = 230114.3177 EELEC = -2879381.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 70296.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644587.5737 EKtot = 487681.3358 EPtot = -2132268.9095 BOND = 20440.0876 ANGLE = 54194.6927 DIHED = 76122.3564 1-4 NB = 25359.5531 1-4 EEL = 341387.1522 VDWAALS = 230340.0361 EELEC = -2880112.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 70297.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644592.3759 EKtot = 486864.2107 EPtot = -2131456.5866 BOND = 20306.9487 ANGLE = 54177.1230 DIHED = 76309.2210 1-4 NB = 25279.9834 1-4 EEL = 341261.1433 VDWAALS = 229122.1303 EELEC = -2877913.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 70298.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644587.0712 EKtot = 488034.4065 EPtot = -2132621.4777 BOND = 20552.2514 ANGLE = 54102.9839 DIHED = 76144.0163 1-4 NB = 25300.3746 1-4 EEL = 341404.8123 VDWAALS = 229922.8905 EELEC = -2880048.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 70299.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644588.2531 EKtot = 487555.5712 EPtot = -2132143.8242 BOND = 20513.4496 ANGLE = 54253.6341 DIHED = 76190.6770 1-4 NB = 25296.6733 1-4 EEL = 341221.7739 VDWAALS = 231297.9492 EELEC = -2880917.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 70300.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644587.0006 EKtot = 487505.4296 EPtot = -2132092.4302 BOND = 20409.8978 ANGLE = 54184.2717 DIHED = 76249.7415 1-4 NB = 25274.5766 1-4 EEL = 341258.3483 VDWAALS = 230457.6755 EELEC = -2879926.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 70301.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644591.0529 EKtot = 487637.3446 EPtot = -2132228.3975 BOND = 20400.7311 ANGLE = 54056.7106 DIHED = 76270.9456 1-4 NB = 25396.1525 1-4 EEL = 341440.2695 VDWAALS = 229945.3821 EELEC = -2879738.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 70302.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644586.5315 EKtot = 487530.9490 EPtot = -2132117.4805 BOND = 20492.6085 ANGLE = 53967.2946 DIHED = 76161.2272 1-4 NB = 25271.5857 1-4 EEL = 341465.6465 VDWAALS = 228982.4730 EELEC = -2878458.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 70303.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644593.1331 EKtot = 487967.5597 EPtot = -2132560.6927 BOND = 20460.2804 ANGLE = 54055.2929 DIHED = 76353.7794 1-4 NB = 25259.2010 1-4 EEL = 341387.8901 VDWAALS = 230968.9261 EELEC = -2881046.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 70304.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644595.9560 EKtot = 487418.0988 EPtot = -2132014.0548 BOND = 20339.4071 ANGLE = 54035.7358 DIHED = 76322.9452 1-4 NB = 25386.8703 1-4 EEL = 341262.5934 VDWAALS = 230369.8261 EELEC = -2879731.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 70305.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644594.1595 EKtot = 487232.6604 EPtot = -2131826.8199 BOND = 20417.5471 ANGLE = 54204.8915 DIHED = 76281.3842 1-4 NB = 25210.4609 1-4 EEL = 341148.6935 VDWAALS = 230707.8124 EELEC = -2879797.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 70306.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644585.8737 EKtot = 487493.2851 EPtot = -2132079.1588 BOND = 20308.8703 ANGLE = 53963.1239 DIHED = 76308.8392 1-4 NB = 25284.5553 1-4 EEL = 341452.2462 VDWAALS = 230025.2501 EELEC = -2879422.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 70307.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644590.7023 EKtot = 488477.9183 EPtot = -2133068.6206 BOND = 20371.2305 ANGLE = 53938.5368 DIHED = 76150.5792 1-4 NB = 25267.1814 1-4 EEL = 341357.5612 VDWAALS = 228848.8425 EELEC = -2879002.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 70308.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644586.1399 EKtot = 487457.6920 EPtot = -2132043.8319 BOND = 20500.9332 ANGLE = 53983.6622 DIHED = 76231.4864 1-4 NB = 25122.6591 1-4 EEL = 341263.9589 VDWAALS = 230365.6171 EELEC = -2879512.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 70309.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644580.5151 EKtot = 488180.6825 EPtot = -2132761.1976 BOND = 20487.1674 ANGLE = 54303.2267 DIHED = 76186.9772 1-4 NB = 25158.0621 1-4 EEL = 341080.2564 VDWAALS = 230501.6310 EELEC = -2880478.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 70310.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644589.2686 EKtot = 488813.9417 EPtot = -2133403.2103 BOND = 20496.4447 ANGLE = 54421.2574 DIHED = 76251.0314 1-4 NB = 25177.7525 1-4 EEL = 340951.0108 VDWAALS = 231249.9091 EELEC = -2881950.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 70311.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644590.2449 EKtot = 487852.3737 EPtot = -2132442.6186 BOND = 20364.5426 ANGLE = 54350.0552 DIHED = 76206.9796 1-4 NB = 25267.5839 1-4 EEL = 341200.4225 VDWAALS = 231321.4738 EELEC = -2881153.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 70312.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644593.7625 EKtot = 488072.3765 EPtot = -2132666.1390 BOND = 20443.6243 ANGLE = 54227.6830 DIHED = 76254.4456 1-4 NB = 25258.1473 1-4 EEL = 341237.7579 VDWAALS = 229337.2302 EELEC = -2879425.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 70313.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644592.5258 EKtot = 488145.7879 EPtot = -2132738.3137 BOND = 20603.8812 ANGLE = 53888.8107 DIHED = 76293.3434 1-4 NB = 25340.4562 1-4 EEL = 341343.1508 VDWAALS = 232447.1843 EELEC = -2882655.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 70314.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644589.0215 EKtot = 487474.6080 EPtot = -2132063.6295 BOND = 20420.1168 ANGLE = 54323.6952 DIHED = 76126.2086 1-4 NB = 25329.2268 1-4 EEL = 341393.0306 VDWAALS = 229844.1801 EELEC = -2879500.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 70315.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644588.0445 EKtot = 488750.2957 EPtot = -2133338.3402 BOND = 20505.4685 ANGLE = 54355.5430 DIHED = 76274.1737 1-4 NB = 25152.5587 1-4 EEL = 341240.4735 VDWAALS = 231347.0037 EELEC = -2882213.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 70316.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644589.2096 EKtot = 487912.9786 EPtot = -2132502.1882 BOND = 20458.4148 ANGLE = 54313.4073 DIHED = 75968.1441 1-4 NB = 25362.8333 1-4 EEL = 341281.2875 VDWAALS = 231025.9574 EELEC = -2880912.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 70317.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644594.9712 EKtot = 488222.0278 EPtot = -2132816.9990 BOND = 20400.2503 ANGLE = 54093.4158 DIHED = 76340.0768 1-4 NB = 25273.7997 1-4 EEL = 341325.8407 VDWAALS = 231220.3083 EELEC = -2881470.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 70318.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644587.6211 EKtot = 487604.4376 EPtot = -2132192.0587 BOND = 20284.5749 ANGLE = 54219.7132 DIHED = 76221.8537 1-4 NB = 25422.4542 1-4 EEL = 341297.5996 VDWAALS = 230921.3308 EELEC = -2880559.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 70319.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644591.9677 EKtot = 488150.0511 EPtot = -2132742.0188 BOND = 20506.8926 ANGLE = 54251.2327 DIHED = 76386.8939 1-4 NB = 25227.4790 1-4 EEL = 341277.6946 VDWAALS = 230339.9683 EELEC = -2880732.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 70320.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644591.3096 EKtot = 487773.0072 EPtot = -2132364.3167 BOND = 20485.2804 ANGLE = 54513.8223 DIHED = 76176.3153 1-4 NB = 25312.9118 1-4 EEL = 341330.8585 VDWAALS = 231485.3947 EELEC = -2881668.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 70321.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644587.8159 EKtot = 487963.3509 EPtot = -2132551.1668 BOND = 20360.0049 ANGLE = 54585.5853 DIHED = 76252.7855 1-4 NB = 25186.7691 1-4 EEL = 341110.7846 VDWAALS = 229488.0247 EELEC = -2879535.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 70322.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644589.0180 EKtot = 488541.6809 EPtot = -2133130.6989 BOND = 20420.7897 ANGLE = 54128.2927 DIHED = 76097.2110 1-4 NB = 25183.4603 1-4 EEL = 341339.4253 VDWAALS = 230228.4208 EELEC = -2880528.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 70323.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644589.8880 EKtot = 487864.6723 EPtot = -2132454.5603 BOND = 20448.0993 ANGLE = 54429.3732 DIHED = 76496.0762 1-4 NB = 25375.0540 1-4 EEL = 341253.8654 VDWAALS = 230228.5486 EELEC = -2880685.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 70324.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644596.6141 EKtot = 488486.8535 EPtot = -2133083.4676 BOND = 20439.1771 ANGLE = 54199.5125 DIHED = 76280.5956 1-4 NB = 25204.6552 1-4 EEL = 341347.0531 VDWAALS = 230464.3694 EELEC = -2881018.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 70325.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644591.2513 EKtot = 487804.3386 EPtot = -2132395.5899 BOND = 20656.6786 ANGLE = 54456.9572 DIHED = 76167.5967 1-4 NB = 25218.0851 1-4 EEL = 340951.0866 VDWAALS = 230823.9166 EELEC = -2880669.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 70326.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644588.7009 EKtot = 488518.9017 EPtot = -2133107.6025 BOND = 20532.0319 ANGLE = 54290.5927 DIHED = 76174.0508 1-4 NB = 25310.5006 1-4 EEL = 341247.4265 VDWAALS = 230655.3026 EELEC = -2881317.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 70327.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644589.4381 EKtot = 487529.5758 EPtot = -2132119.0138 BOND = 20460.2434 ANGLE = 54321.5250 DIHED = 76075.2500 1-4 NB = 25169.3527 1-4 EEL = 341187.6290 VDWAALS = 231561.4880 EELEC = -2880894.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 70328.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644588.2513 EKtot = 487149.6464 EPtot = -2131737.8977 BOND = 20488.8831 ANGLE = 54235.8684 DIHED = 76373.9557 1-4 NB = 25288.4642 1-4 EEL = 341208.7949 VDWAALS = 229985.5597 EELEC = -2879319.4239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 70329.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644583.5004 EKtot = 487567.1614 EPtot = -2132150.6618 BOND = 20417.4817 ANGLE = 54464.8249 DIHED = 76100.9792 1-4 NB = 25200.4250 1-4 EEL = 340979.6398 VDWAALS = 231466.5966 EELEC = -2880780.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 70330.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644592.4014 EKtot = 488848.5033 EPtot = -2133440.9047 BOND = 20203.7390 ANGLE = 54443.1690 DIHED = 76208.1310 1-4 NB = 25281.2362 1-4 EEL = 341401.6195 VDWAALS = 230948.9953 EELEC = -2881927.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 70331.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644592.3283 EKtot = 488373.3312 EPtot = -2132965.6595 BOND = 20526.3770 ANGLE = 54333.0228 DIHED = 76253.7811 1-4 NB = 25153.2244 1-4 EEL = 341239.2706 VDWAALS = 230715.9860 EELEC = -2881187.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 70332.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644595.4678 EKtot = 488356.9342 EPtot = -2132952.4020 BOND = 20379.5068 ANGLE = 54206.4154 DIHED = 76410.7234 1-4 NB = 25209.0337 1-4 EEL = 341164.3229 VDWAALS = 231242.0278 EELEC = -2881564.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 70333.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644590.9055 EKtot = 487935.5849 EPtot = -2132526.4904 BOND = 20281.8528 ANGLE = 54384.3646 DIHED = 76305.0741 1-4 NB = 25350.6557 1-4 EEL = 341402.7232 VDWAALS = 231525.2205 EELEC = -2881776.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 70334.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644594.3322 EKtot = 487528.8037 EPtot = -2132123.1358 BOND = 20639.0332 ANGLE = 54294.2793 DIHED = 76406.9340 1-4 NB = 25324.6685 1-4 EEL = 341269.8103 VDWAALS = 231700.4863 EELEC = -2881758.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 70335.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644598.0634 EKtot = 487733.1234 EPtot = -2132331.1868 BOND = 20506.7660 ANGLE = 54183.6023 DIHED = 76124.7675 1-4 NB = 25340.0251 1-4 EEL = 341274.7851 VDWAALS = 231575.0063 EELEC = -2881336.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 70336.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644588.4634 EKtot = 488900.9482 EPtot = -2133489.4116 BOND = 20512.9494 ANGLE = 54144.7515 DIHED = 76128.1147 1-4 NB = 25239.6389 1-4 EEL = 341099.1430 VDWAALS = 231385.1401 EELEC = -2881999.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 70337.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644588.3913 EKtot = 487731.1831 EPtot = -2132319.5744 BOND = 20571.1415 ANGLE = 54122.7822 DIHED = 76189.2290 1-4 NB = 25261.5456 1-4 EEL = 340982.3111 VDWAALS = 230846.6104 EELEC = -2880293.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 70338.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644586.6818 EKtot = 487894.0659 EPtot = -2132480.7477 BOND = 20656.1003 ANGLE = 54300.0362 DIHED = 76099.5944 1-4 NB = 25281.4941 1-4 EEL = 341203.6702 VDWAALS = 229647.8138 EELEC = -2879669.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 70339.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644588.9346 EKtot = 487570.7420 EPtot = -2132159.6766 BOND = 20229.8129 ANGLE = 54188.6868 DIHED = 76205.6334 1-4 NB = 25251.5359 1-4 EEL = 341163.3409 VDWAALS = 230483.8079 EELEC = -2879682.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 70340.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644585.8749 EKtot = 487161.5466 EPtot = -2131747.4215 BOND = 20536.3916 ANGLE = 54091.3607 DIHED = 75974.5577 1-4 NB = 25314.1959 1-4 EEL = 341102.4048 VDWAALS = 229666.9637 EELEC = -2878433.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 70341.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644589.8681 EKtot = 488212.4064 EPtot = -2132802.2745 BOND = 20399.0126 ANGLE = 54232.8227 DIHED = 76073.2528 1-4 NB = 25278.0930 1-4 EEL = 341100.9408 VDWAALS = 231614.3818 EELEC = -2881500.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 70342.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644587.9171 EKtot = 487182.4355 EPtot = -2131770.3526 BOND = 20494.6894 ANGLE = 54337.6147 DIHED = 76163.6886 1-4 NB = 25165.4761 1-4 EEL = 340906.8421 VDWAALS = 230053.8934 EELEC = -2878892.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 70343.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644599.1929 EKtot = 488111.9782 EPtot = -2132711.1711 BOND = 20548.3098 ANGLE = 54212.6693 DIHED = 76130.0703 1-4 NB = 25275.2613 1-4 EEL = 341123.7360 VDWAALS = 230167.8693 EELEC = -2880169.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 70344.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644590.5833 EKtot = 488154.9978 EPtot = -2132745.5810 BOND = 20508.2209 ANGLE = 54381.6239 DIHED = 76197.3581 1-4 NB = 25354.2732 1-4 EEL = 341419.9434 VDWAALS = 231021.2737 EELEC = -2881628.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 70345.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644586.5485 EKtot = 487555.8724 EPtot = -2132142.4209 BOND = 20504.0731 ANGLE = 54427.5802 DIHED = 76172.2340 1-4 NB = 25261.3570 1-4 EEL = 340962.3282 VDWAALS = 229845.8005 EELEC = -2879315.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 70346.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644588.0703 EKtot = 487643.2326 EPtot = -2132231.3030 BOND = 20292.7960 ANGLE = 54519.7157 DIHED = 76208.5724 1-4 NB = 25250.1143 1-4 EEL = 341071.7298 VDWAALS = 230321.4976 EELEC = -2879895.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 70347.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644594.2878 EKtot = 487616.8376 EPtot = -2132211.1254 BOND = 20464.3374 ANGLE = 54431.9499 DIHED = 76078.9507 1-4 NB = 25243.1813 1-4 EEL = 341399.7772 VDWAALS = 230892.7910 EELEC = -2880722.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 70348.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644591.3927 EKtot = 487581.6332 EPtot = -2132173.0258 BOND = 20385.7655 ANGLE = 54541.7296 DIHED = 76145.5543 1-4 NB = 25232.2167 1-4 EEL = 341007.0747 VDWAALS = 231180.8041 EELEC = -2880666.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 70349.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644586.3630 EKtot = 487418.5918 EPtot = -2132004.9548 BOND = 20389.2979 ANGLE = 54432.3397 DIHED = 76298.7155 1-4 NB = 25271.0043 1-4 EEL = 341143.4787 VDWAALS = 229936.1792 EELEC = -2879475.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 70350.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644591.3296 EKtot = 488507.2684 EPtot = -2133098.5981 BOND = 20389.1135 ANGLE = 54442.6525 DIHED = 76093.4405 1-4 NB = 25383.2676 1-4 EEL = 341390.4768 VDWAALS = 229789.0089 EELEC = -2880586.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 70351.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644591.8944 EKtot = 488138.4963 EPtot = -2132730.3907 BOND = 20394.3483 ANGLE = 54141.3939 DIHED = 76137.0151 1-4 NB = 25273.7440 1-4 EEL = 341565.7172 VDWAALS = 231532.0436 EELEC = -2881774.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 70352.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644589.7206 EKtot = 487499.3053 EPtot = -2132089.0259 BOND = 20281.6770 ANGLE = 54758.0815 DIHED = 76110.7879 1-4 NB = 25248.9205 1-4 EEL = 341081.6825 VDWAALS = 229151.4197 EELEC = -2878721.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 70353.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644589.8329 EKtot = 487806.5259 EPtot = -2132396.3588 BOND = 20544.3196 ANGLE = 54254.1636 DIHED = 76197.5214 1-4 NB = 25277.2760 1-4 EEL = 341275.9989 VDWAALS = 231065.9432 EELEC = -2881011.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 70354.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644594.4046 EKtot = 487111.4503 EPtot = -2131705.8549 BOND = 20484.3493 ANGLE = 54594.7695 DIHED = 76171.8874 1-4 NB = 25176.6792 1-4 EEL = 341097.7973 VDWAALS = 231255.3864 EELEC = -2880486.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 70355.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644592.6115 EKtot = 488292.4313 EPtot = -2132885.0428 BOND = 20651.9194 ANGLE = 54573.6027 DIHED = 76171.0352 1-4 NB = 25328.6571 1-4 EEL = 341253.5731 VDWAALS = 229013.3555 EELEC = -2879877.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 70356.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644587.7806 EKtot = 487718.8020 EPtot = -2132306.5826 BOND = 20560.8717 ANGLE = 54381.3625 DIHED = 76261.3781 1-4 NB = 25245.5267 1-4 EEL = 341044.9499 VDWAALS = 231339.2563 EELEC = -2881139.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 70357.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644590.5290 EKtot = 487795.6387 EPtot = -2132386.1677 BOND = 20546.4381 ANGLE = 54119.8946 DIHED = 76184.9977 1-4 NB = 25350.1432 1-4 EEL = 341390.4848 VDWAALS = 231215.6586 EELEC = -2881193.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 70358.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644588.0313 EKtot = 487413.2042 EPtot = -2132001.2355 BOND = 20503.2463 ANGLE = 54370.1178 DIHED = 76222.6638 1-4 NB = 25349.3573 1-4 EEL = 341494.1559 VDWAALS = 231211.3248 EELEC = -2881152.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 70359.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644588.2458 EKtot = 487254.1582 EPtot = -2131842.4040 BOND = 20623.8502 ANGLE = 54643.3175 DIHED = 76180.4820 1-4 NB = 25274.4614 1-4 EEL = 341224.6765 VDWAALS = 231668.9139 EELEC = -2881458.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 70360.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644587.1413 EKtot = 487622.3791 EPtot = -2132209.5205 BOND = 20448.0424 ANGLE = 54692.7741 DIHED = 76132.7701 1-4 NB = 25279.3124 1-4 EEL = 341018.9072 VDWAALS = 230469.3649 EELEC = -2880250.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 70361.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644587.2224 EKtot = 488575.7123 EPtot = -2133162.9347 BOND = 20675.7652 ANGLE = 54319.5025 DIHED = 76147.2919 1-4 NB = 25284.0771 1-4 EEL = 341212.2263 VDWAALS = 231009.2819 EELEC = -2881811.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 70362.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644590.9883 EKtot = 488553.2234 EPtot = -2133144.2117 BOND = 20504.9840 ANGLE = 54600.5990 DIHED = 76149.9797 1-4 NB = 25257.3615 1-4 EEL = 341411.9520 VDWAALS = 231519.4169 EELEC = -2882588.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 70363.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644589.8892 EKtot = 487713.0599 EPtot = -2132302.9492 BOND = 20526.3510 ANGLE = 54455.2720 DIHED = 76231.9200 1-4 NB = 25203.7386 1-4 EEL = 341150.3940 VDWAALS = 230875.4453 EELEC = -2880746.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 70364.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644584.7945 EKtot = 487885.8303 EPtot = -2132470.6248 BOND = 20458.3522 ANGLE = 54678.8240 DIHED = 76095.9969 1-4 NB = 25325.1330 1-4 EEL = 341244.3911 VDWAALS = 231187.8342 EELEC = -2881461.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 70365.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644589.4182 EKtot = 488073.5609 EPtot = -2132662.9790 BOND = 20451.6701 ANGLE = 54770.8650 DIHED = 76313.8380 1-4 NB = 25232.8375 1-4 EEL = 341099.1677 VDWAALS = 230153.1102 EELEC = -2880684.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 70366.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644587.6011 EKtot = 488030.2289 EPtot = -2132617.8300 BOND = 20689.2140 ANGLE = 54355.2911 DIHED = 76300.6646 1-4 NB = 25200.6544 1-4 EEL = 341008.8553 VDWAALS = 231349.8222 EELEC = -2881522.3317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 70367.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644587.3981 EKtot = 487548.7427 EPtot = -2132136.1409 BOND = 20573.0964 ANGLE = 54550.8534 DIHED = 76310.3861 1-4 NB = 25399.5793 1-4 EEL = 341134.0345 VDWAALS = 231690.6063 EELEC = -2881794.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 70368.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644589.4005 EKtot = 488327.5865 EPtot = -2132916.9870 BOND = 20445.5892 ANGLE = 54294.0462 DIHED = 76229.2916 1-4 NB = 25279.5143 1-4 EEL = 341180.7941 VDWAALS = 231045.7687 EELEC = -2881391.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 70369.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644584.7339 EKtot = 487605.0438 EPtot = -2132189.7777 BOND = 20635.8005 ANGLE = 54541.7972 DIHED = 76333.7883 1-4 NB = 25376.5959 1-4 EEL = 341290.0478 VDWAALS = 231538.9407 EELEC = -2881906.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 70370.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644591.6801 EKtot = 488391.5426 EPtot = -2132983.2227 BOND = 20760.0435 ANGLE = 54194.2598 DIHED = 76405.1361 1-4 NB = 25304.8318 1-4 EEL = 341416.6134 VDWAALS = 231225.3930 EELEC = -2882289.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 70371.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644587.4932 EKtot = 487873.3455 EPtot = -2132460.8387 BOND = 20711.7550 ANGLE = 54304.0218 DIHED = 76432.9641 1-4 NB = 25194.4457 1-4 EEL = 341246.5891 VDWAALS = 230030.5747 EELEC = -2880381.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 70372.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644589.1580 EKtot = 488355.5254 EPtot = -2132944.6834 BOND = 20548.2590 ANGLE = 54339.0854 DIHED = 76246.2956 1-4 NB = 25258.8698 1-4 EEL = 341016.5379 VDWAALS = 231092.1486 EELEC = -2881445.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 70373.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644586.9061 EKtot = 487915.4141 EPtot = -2132502.3202 BOND = 20428.7656 ANGLE = 54292.8141 DIHED = 76315.5804 1-4 NB = 25361.4607 1-4 EEL = 341307.3114 VDWAALS = 230589.7086 EELEC = -2880797.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 70374.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644590.5732 EKtot = 488483.1736 EPtot = -2133073.7468 BOND = 20386.1705 ANGLE = 54105.1378 DIHED = 76462.4090 1-4 NB = 25259.0744 1-4 EEL = 341420.0091 VDWAALS = 231276.0874 EELEC = -2881982.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 70375.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644585.0709 EKtot = 488009.8525 EPtot = -2132594.9234 BOND = 20442.3708 ANGLE = 54207.5268 DIHED = 76329.1438 1-4 NB = 25230.2702 1-4 EEL = 341083.1911 VDWAALS = 231856.4699 EELEC = -2881743.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 70376.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644590.2281 EKtot = 487435.0435 EPtot = -2132025.2715 BOND = 20477.2076 ANGLE = 54543.3007 DIHED = 76429.6182 1-4 NB = 25333.2399 1-4 EEL = 341091.0699 VDWAALS = 229663.6613 EELEC = -2879563.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 70377.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644587.3801 EKtot = 488006.4582 EPtot = -2132593.8383 BOND = 20720.7719 ANGLE = 54586.0790 DIHED = 76239.5485 1-4 NB = 25219.6898 1-4 EEL = 341104.3929 VDWAALS = 230024.8980 EELEC = -2880489.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 70378.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644586.2325 EKtot = 487560.6955 EPtot = -2132146.9280 BOND = 20565.7467 ANGLE = 54570.0562 DIHED = 76186.7874 1-4 NB = 25300.1798 1-4 EEL = 341088.5523 VDWAALS = 231852.2856 EELEC = -2881710.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 70379.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644589.8863 EKtot = 487506.6885 EPtot = -2132096.5748 BOND = 20748.1488 ANGLE = 54330.0336 DIHED = 76323.9208 1-4 NB = 25408.7608 1-4 EEL = 341135.7239 VDWAALS = 230812.4220 EELEC = -2880855.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 70380.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644590.4284 EKtot = 487439.9719 EPtot = -2132030.4003 BOND = 20598.3836 ANGLE = 54581.1269 DIHED = 76313.0311 1-4 NB = 25339.4042 1-4 EEL = 341246.7391 VDWAALS = 231607.6872 EELEC = -2881716.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 70381.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644595.6127 EKtot = 488155.1100 EPtot = -2132750.7227 BOND = 20516.0410 ANGLE = 54265.2051 DIHED = 76182.8337 1-4 NB = 25440.9660 1-4 EEL = 341366.5487 VDWAALS = 231162.8423 EELEC = -2881685.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 70382.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644584.0311 EKtot = 488264.3284 EPtot = -2132848.3596 BOND = 20518.9361 ANGLE = 54570.8932 DIHED = 76127.8630 1-4 NB = 25187.3144 1-4 EEL = 341045.5975 VDWAALS = 230257.2159 EELEC = -2880556.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 70383.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644580.8043 EKtot = 487721.0565 EPtot = -2132301.8608 BOND = 20745.1269 ANGLE = 54291.0019 DIHED = 76202.2304 1-4 NB = 25186.8580 1-4 EEL = 341272.4962 VDWAALS = 230058.5553 EELEC = -2880058.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 70384.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644584.8319 EKtot = 487946.2321 EPtot = -2132531.0640 BOND = 20401.7286 ANGLE = 54720.3549 DIHED = 76119.8898 1-4 NB = 25269.4246 1-4 EEL = 341013.7307 VDWAALS = 231299.1929 EELEC = -2881355.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 70385.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644587.0083 EKtot = 487914.8686 EPtot = -2132501.8769 BOND = 20685.5309 ANGLE = 54471.7521 DIHED = 76347.0556 1-4 NB = 25273.1356 1-4 EEL = 341326.4467 VDWAALS = 230441.5083 EELEC = -2881047.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 70386.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644591.0461 EKtot = 487327.9385 EPtot = -2131918.9846 BOND = 20417.4111 ANGLE = 54558.0379 DIHED = 76257.8149 1-4 NB = 25297.0436 1-4 EEL = 341075.7054 VDWAALS = 230938.9813 EELEC = -2880463.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 70387.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644585.9011 EKtot = 488037.1246 EPtot = -2132623.0257 BOND = 20711.5656 ANGLE = 54511.2835 DIHED = 76359.6164 1-4 NB = 25160.3971 1-4 EEL = 340759.6387 VDWAALS = 229900.8206 EELEC = -2880026.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 70388.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644588.5449 EKtot = 488101.9146 EPtot = -2132690.4595 BOND = 20468.6058 ANGLE = 54951.5521 DIHED = 76347.9709 1-4 NB = 25291.3790 1-4 EEL = 341086.5356 VDWAALS = 230926.9874 EELEC = -2881763.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 70389.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644589.8512 EKtot = 487515.1172 EPtot = -2132104.9684 BOND = 20440.8433 ANGLE = 54406.6373 DIHED = 76273.0466 1-4 NB = 25289.1652 1-4 EEL = 341191.6253 VDWAALS = 229895.7531 EELEC = -2879602.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 70390.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644584.4653 EKtot = 487364.4735 EPtot = -2131948.9388 BOND = 20588.5116 ANGLE = 54732.1798 DIHED = 76234.9721 1-4 NB = 25281.1061 1-4 EEL = 341065.7802 VDWAALS = 231023.4092 EELEC = -2880874.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 70391.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644592.0194 EKtot = 488535.7671 EPtot = -2133127.7865 BOND = 20411.7393 ANGLE = 54380.4377 DIHED = 76204.8071 1-4 NB = 25377.8493 1-4 EEL = 341199.8090 VDWAALS = 230502.7158 EELEC = -2881205.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 70392.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644586.3020 EKtot = 487726.7362 EPtot = -2132313.0382 BOND = 20617.2051 ANGLE = 54386.3214 DIHED = 76248.2101 1-4 NB = 25121.6119 1-4 EEL = 340913.3172 VDWAALS = 229513.3897 EELEC = -2879113.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 70393.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644590.6398 EKtot = 487658.3886 EPtot = -2132249.0284 BOND = 20419.9050 ANGLE = 54340.6413 DIHED = 76276.9757 1-4 NB = 25327.1839 1-4 EEL = 341223.1537 VDWAALS = 230909.4757 EELEC = -2880746.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 70394.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644592.8546 EKtot = 488184.0647 EPtot = -2132776.9193 BOND = 20319.9787 ANGLE = 54138.0673 DIHED = 76308.3613 1-4 NB = 25217.9147 1-4 EEL = 341156.7071 VDWAALS = 231792.2408 EELEC = -2881710.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 70395.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644589.5897 EKtot = 488319.2825 EPtot = -2132908.8722 BOND = 20469.9523 ANGLE = 54216.6699 DIHED = 76326.2206 1-4 NB = 25348.0517 1-4 EEL = 341134.3410 VDWAALS = 231883.5151 EELEC = -2882287.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 70396.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644583.2188 EKtot = 487621.4250 EPtot = -2132204.6437 BOND = 20720.3746 ANGLE = 54376.2972 DIHED = 76474.6485 1-4 NB = 25170.1430 1-4 EEL = 341035.3914 VDWAALS = 230651.0553 EELEC = -2880632.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 70397.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644588.9007 EKtot = 487211.6342 EPtot = -2131800.5349 BOND = 20537.7870 ANGLE = 54339.7948 DIHED = 76312.2823 1-4 NB = 25182.3083 1-4 EEL = 340927.2352 VDWAALS = 231542.0864 EELEC = -2880642.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 70398.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644593.3433 EKtot = 488168.2342 EPtot = -2132761.5775 BOND = 20440.4431 ANGLE = 54184.5010 DIHED = 76362.0936 1-4 NB = 25368.6647 1-4 EEL = 341170.9122 VDWAALS = 231094.6441 EELEC = -2881382.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 70399.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644591.0249 EKtot = 487978.7798 EPtot = -2132569.8048 BOND = 20477.6299 ANGLE = 54277.1060 DIHED = 76169.4876 1-4 NB = 25363.4948 1-4 EEL = 341156.1669 VDWAALS = 230996.0752 EELEC = -2881009.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 70400.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644589.2994 EKtot = 486978.6180 EPtot = -2131567.9174 BOND = 20417.4184 ANGLE = 54301.2892 DIHED = 76330.2503 1-4 NB = 25263.0052 1-4 EEL = 340733.2533 VDWAALS = 230032.0835 EELEC = -2878645.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 70400.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644591.2313 EKtot = 487739.8077 EPtot = -2132331.0390 BOND = 20461.3941 ANGLE = 54287.5852 DIHED = 76214.8387 1-4 NB = 25268.4877 1-4 EEL = 341180.1413 VDWAALS = 230687.0985 EELEC = -2880430.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 70400.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.1256 EKtot = 441.4437 EPtot = 442.2699 BOND = 122.8837 ANGLE = 186.2128 DIHED = 99.3764 1-4 NB = 66.3094 1-4 EEL = 165.8270 VDWAALS = 712.9486 EELEC = 948.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.0833 Ewald error estimate: 0.1947E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10752.27 24.00 | Nonbond 31962.06 71.33 | Bond 12.33 0.03 | Angle 94.91 0.21 | Dihedral 386.42 0.86 | Shake 813.58 1.82 | RunMD 785.36 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44807.55 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.60 9.27 | Build List 1409.13 3.14 | --------------------------------- | Total 5564.73 12.42 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16454.63 36.72 | Exclude Masked 477.10 1.06 | Other 1470.37 3.28 | --------------------------------- | Total 18402.09 41.07 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.53 1.12 | Grid Charges 546.11 1.22 | Scalar Sum 1981.77 4.42 | Gradient Sum 944.73 2.11 | FFT 3797.64 8.48 | --------------------------------- | Total 7771.78 17.34 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.65 0.47 | Image Reassign 13.86 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.08 0.50 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 46834.74 seconds | Master Total CPU time: 46840.66 seconds 13.01 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46921 seconds | Master Total wall time: 46927 seconds 13.04 hours