------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/24/2009 at 12:24:07 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod71.out | INPCRD: 116_1XCK_apo_temp350_prod70.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod71.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod71.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 = 86100.000 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) = 86101.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526590.9795 EKtot = 533022.0815 EPtot = -2059613.0610 BOND = 22105.7598 ANGLE = 58364.5493 DIHED = 77277.8888 1-4 NB = 25700.9995 1-4 EEL = 341090.9925 VDWAALS = 218136.2527 EELEC = -2802289.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 86102.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526586.6049 EKtot = 532835.3742 EPtot = -2059421.9792 BOND = 22191.8890 ANGLE = 58239.9138 DIHED = 77296.8916 1-4 NB = 25645.7215 1-4 EEL = 340857.1323 VDWAALS = 216539.0254 EELEC = -2800192.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 86103.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526586.5244 EKtot = 532805.9799 EPtot = -2059392.5043 BOND = 22168.9802 ANGLE = 58365.5134 DIHED = 77432.1120 1-4 NB = 25638.3805 1-4 EEL = 340823.8296 VDWAALS = 216374.3034 EELEC = -2800195.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 86104.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526586.0193 EKtot = 533216.2612 EPtot = -2059802.2805 BOND = 22083.8253 ANGLE = 58363.7534 DIHED = 77268.6597 1-4 NB = 25755.8637 1-4 EEL = 341110.7519 VDWAALS = 216632.9930 EELEC = -2801018.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 86105.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526589.8362 EKtot = 533875.2538 EPtot = -2060465.0900 BOND = 22003.2162 ANGLE = 58113.7889 DIHED = 77254.8037 1-4 NB = 25649.1556 1-4 EEL = 341197.2141 VDWAALS = 215461.9993 EELEC = -2800145.2679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 86106.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526589.0066 EKtot = 532415.6252 EPtot = -2059004.6318 BOND = 21933.3506 ANGLE = 58636.8640 DIHED = 77440.5997 1-4 NB = 25655.7413 1-4 EEL = 340827.6368 VDWAALS = 217226.3391 EELEC = -2800725.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 86107.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526583.2939 EKtot = 531960.9629 EPtot = -2058544.2568 BOND = 22059.9018 ANGLE = 58579.6633 DIHED = 77450.6146 1-4 NB = 25740.6753 1-4 EEL = 340874.2277 VDWAALS = 217337.3108 EELEC = -2800586.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 86108.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526587.9606 EKtot = 533290.1778 EPtot = -2059878.1384 BOND = 22159.3788 ANGLE = 58145.7923 DIHED = 77317.6036 1-4 NB = 25600.4442 1-4 EEL = 340820.0739 VDWAALS = 217488.7464 EELEC = -2801410.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 86109.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526585.3901 EKtot = 533560.9679 EPtot = -2060146.3580 BOND = 21979.8779 ANGLE = 58480.9366 DIHED = 77337.2159 1-4 NB = 25758.2975 1-4 EEL = 340965.8212 VDWAALS = 216430.0830 EELEC = -2801098.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 86110.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526580.2905 EKtot = 533394.5234 EPtot = -2059974.8139 BOND = 22059.2165 ANGLE = 58539.3481 DIHED = 77367.4924 1-4 NB = 25616.4655 1-4 EEL = 340669.2735 VDWAALS = 217474.6463 EELEC = -2801701.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 86111.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526588.0792 EKtot = 533384.9996 EPtot = -2059973.0788 BOND = 22025.9120 ANGLE = 58636.6698 DIHED = 77211.8231 1-4 NB = 25666.5078 1-4 EEL = 340868.0858 VDWAALS = 219300.4338 EELEC = -2803682.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 86112.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526587.1879 EKtot = 532887.2267 EPtot = -2059474.4146 BOND = 21796.7979 ANGLE = 58441.2387 DIHED = 77340.1983 1-4 NB = 25723.8976 1-4 EEL = 341268.8564 VDWAALS = 217888.2522 EELEC = -2801933.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 86113.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526588.7528 EKtot = 533162.2123 EPtot = -2059750.9651 BOND = 21913.5913 ANGLE = 58369.6739 DIHED = 77356.1140 1-4 NB = 25671.9601 1-4 EEL = 340754.8963 VDWAALS = 216966.7074 EELEC = -2800783.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 86114.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526586.7953 EKtot = 532181.5482 EPtot = -2058768.3435 BOND = 22255.4551 ANGLE = 58386.4037 DIHED = 77262.2494 1-4 NB = 25662.1995 1-4 EEL = 340696.3852 VDWAALS = 217690.1132 EELEC = -2800721.1496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 86115.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526582.8674 EKtot = 532474.1903 EPtot = -2059057.0576 BOND = 22165.0276 ANGLE = 58613.6438 DIHED = 77460.9604 1-4 NB = 25702.8440 1-4 EEL = 340940.0496 VDWAALS = 217091.9057 EELEC = -2801031.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 86116.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526582.1473 EKtot = 532636.1173 EPtot = -2059218.2645 BOND = 21856.6474 ANGLE = 58483.1517 DIHED = 77328.6445 1-4 NB = 25512.6748 1-4 EEL = 341022.1565 VDWAALS = 216647.4413 EELEC = -2800068.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 86117.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526586.9606 EKtot = 533147.4315 EPtot = -2059734.3921 BOND = 22157.3653 ANGLE = 58419.0395 DIHED = 77218.4932 1-4 NB = 25510.5278 1-4 EEL = 340480.8919 VDWAALS = 216494.4308 EELEC = -2800015.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 86118.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526587.1806 EKtot = 533266.9628 EPtot = -2059854.1434 BOND = 22130.5107 ANGLE = 58455.4738 DIHED = 77222.7311 1-4 NB = 25693.2539 1-4 EEL = 340826.6104 VDWAALS = 216464.2560 EELEC = -2800646.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 86119.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526583.4651 EKtot = 532734.2759 EPtot = -2059317.7410 BOND = 22135.2731 ANGLE = 58642.3277 DIHED = 77272.1327 1-4 NB = 25571.6336 1-4 EEL = 340592.2154 VDWAALS = 217239.8918 EELEC = -2800771.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 86120.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526592.4758 EKtot = 533197.4207 EPtot = -2059789.8965 BOND = 22053.8573 ANGLE = 58313.7582 DIHED = 77340.4474 1-4 NB = 25775.1173 1-4 EEL = 341133.0845 VDWAALS = 216485.5361 EELEC = -2800891.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 86121.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526588.4829 EKtot = 532902.8261 EPtot = -2059491.3090 BOND = 22038.2708 ANGLE = 58559.1704 DIHED = 77397.0012 1-4 NB = 25617.7886 1-4 EEL = 340942.7306 VDWAALS = 217093.9127 EELEC = -2801140.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 86122.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526587.3452 EKtot = 533948.0423 EPtot = -2060535.3875 BOND = 22011.7906 ANGLE = 58411.1424 DIHED = 77400.7255 1-4 NB = 25653.3537 1-4 EEL = 340873.4344 VDWAALS = 216915.5422 EELEC = -2801801.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 86123.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526593.7317 EKtot = 533842.2755 EPtot = -2060436.0072 BOND = 21939.6688 ANGLE = 58494.4698 DIHED = 77372.0795 1-4 NB = 25705.2804 1-4 EEL = 340949.1777 VDWAALS = 217417.0098 EELEC = -2802313.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 86124.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526586.0990 EKtot = 533191.2028 EPtot = -2059777.3018 BOND = 22054.9005 ANGLE = 58769.5074 DIHED = 77500.1019 1-4 NB = 25667.1812 1-4 EEL = 340732.9668 VDWAALS = 217145.7448 EELEC = -2801647.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 86125.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526583.8749 EKtot = 532822.9529 EPtot = -2059406.8278 BOND = 22089.3895 ANGLE = 58577.9609 DIHED = 77397.4509 1-4 NB = 25719.5555 1-4 EEL = 340926.6577 VDWAALS = 217748.6101 EELEC = -2801866.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 86126.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526590.6630 EKtot = 533477.3005 EPtot = -2060067.9635 BOND = 21947.2537 ANGLE = 58720.6031 DIHED = 77307.7716 1-4 NB = 25744.7881 1-4 EEL = 340807.5599 VDWAALS = 217939.5483 EELEC = -2802535.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 86127.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526598.7538 EKtot = 534122.0084 EPtot = -2060720.7622 BOND = 21821.1807 ANGLE = 58567.3361 DIHED = 77279.8774 1-4 NB = 25661.8301 1-4 EEL = 340946.6776 VDWAALS = 217600.1945 EELEC = -2802597.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 86128.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526593.6621 EKtot = 533024.9096 EPtot = -2059618.5717 BOND = 22142.1423 ANGLE = 58400.8765 DIHED = 77501.0416 1-4 NB = 25809.8402 1-4 EEL = 341121.5718 VDWAALS = 216281.3359 EELEC = -2800875.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 86129.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526583.6561 EKtot = 532027.7546 EPtot = -2058611.4107 BOND = 22107.1604 ANGLE = 58717.7237 DIHED = 77497.6876 1-4 NB = 25721.9961 1-4 EEL = 340955.3467 VDWAALS = 218460.7772 EELEC = -2802072.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 86130.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526586.0042 EKtot = 533009.3062 EPtot = -2059595.3104 BOND = 22203.7178 ANGLE = 58515.1160 DIHED = 77260.8062 1-4 NB = 25758.3181 1-4 EEL = 341081.7974 VDWAALS = 216511.2342 EELEC = -2800926.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 86131.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526585.7069 EKtot = 533194.2201 EPtot = -2059779.9270 BOND = 22194.2422 ANGLE = 58251.4688 DIHED = 77214.5613 1-4 NB = 25583.7231 1-4 EEL = 340814.1938 VDWAALS = 216955.6547 EELEC = -2800793.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 86132.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526583.9888 EKtot = 533239.7362 EPtot = -2059823.7251 BOND = 22035.4032 ANGLE = 58580.4616 DIHED = 77348.6996 1-4 NB = 25701.3729 1-4 EEL = 341204.9370 VDWAALS = 218522.6976 EELEC = -2803217.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 86133.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526586.7974 EKtot = 533840.5473 EPtot = -2060427.3447 BOND = 21988.7166 ANGLE = 58545.6676 DIHED = 77412.0171 1-4 NB = 25616.9835 1-4 EEL = 340803.8570 VDWAALS = 217809.1402 EELEC = -2802603.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 86134.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526587.6245 EKtot = 533063.8854 EPtot = -2059651.5099 BOND = 22026.8221 ANGLE = 58709.6751 DIHED = 77404.8847 1-4 NB = 25590.9275 1-4 EEL = 340756.5676 VDWAALS = 217937.1836 EELEC = -2802077.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 86135.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526582.1778 EKtot = 533558.4766 EPtot = -2060140.6543 BOND = 22218.6261 ANGLE = 58788.1130 DIHED = 77314.9474 1-4 NB = 25622.8528 1-4 EEL = 340925.3494 VDWAALS = 217083.0463 EELEC = -2802093.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 86136.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526587.8583 EKtot = 532935.6090 EPtot = -2059523.4673 BOND = 22051.6148 ANGLE = 58821.3343 DIHED = 77359.1702 1-4 NB = 25616.1013 1-4 EEL = 340783.5096 VDWAALS = 217065.9535 EELEC = -2801221.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 86137.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526588.0756 EKtot = 532357.7486 EPtot = -2058945.8243 BOND = 21917.4730 ANGLE = 58842.7383 DIHED = 77415.2330 1-4 NB = 25641.8358 1-4 EEL = 340952.6585 VDWAALS = 217658.2099 EELEC = -2801373.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 86138.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526585.9513 EKtot = 533370.5540 EPtot = -2059956.5053 BOND = 22309.3612 ANGLE = 58259.0230 DIHED = 77126.3715 1-4 NB = 25719.8004 1-4 EEL = 340933.3878 VDWAALS = 217932.1825 EELEC = -2802236.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 86139.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526590.1549 EKtot = 533110.0768 EPtot = -2059700.2317 BOND = 22167.9833 ANGLE = 58590.1436 DIHED = 77386.7435 1-4 NB = 25636.6944 1-4 EEL = 340914.4680 VDWAALS = 216915.5349 EELEC = -2801311.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 86140.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526582.2579 EKtot = 532767.3179 EPtot = -2059349.5758 BOND = 22130.0580 ANGLE = 58670.0488 DIHED = 77201.1825 1-4 NB = 25671.8618 1-4 EEL = 340739.9312 VDWAALS = 217061.0163 EELEC = -2800823.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 86141.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526587.6746 EKtot = 532681.2959 EPtot = -2059268.9704 BOND = 22243.3831 ANGLE = 58512.4836 DIHED = 77447.8697 1-4 NB = 25703.8412 1-4 EEL = 340806.0441 VDWAALS = 216558.0327 EELEC = -2800540.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 86142.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526582.0029 EKtot = 532935.3477 EPtot = -2059517.3505 BOND = 22420.7994 ANGLE = 58637.4982 DIHED = 77262.9682 1-4 NB = 25639.2687 1-4 EEL = 340793.9035 VDWAALS = 216606.9051 EELEC = -2800878.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 86143.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526597.9988 EKtot = 534072.0596 EPtot = -2060670.0584 BOND = 22083.2032 ANGLE = 58479.8100 DIHED = 77137.3904 1-4 NB = 25609.5735 1-4 EEL = 340756.0433 VDWAALS = 216598.6705 EELEC = -2801334.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 86144.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526587.2461 EKtot = 533700.0899 EPtot = -2060287.3360 BOND = 22102.0247 ANGLE = 58762.5577 DIHED = 77240.2066 1-4 NB = 25539.4796 1-4 EEL = 340943.1534 VDWAALS = 217190.4322 EELEC = -2802065.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 86145.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526586.9157 EKtot = 533142.0428 EPtot = -2059728.9585 BOND = 22111.4513 ANGLE = 58533.4804 DIHED = 77359.6553 1-4 NB = 25638.6744 1-4 EEL = 340973.3246 VDWAALS = 217530.9732 EELEC = -2801876.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 86146.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526584.6645 EKtot = 532495.3916 EPtot = -2059080.0561 BOND = 21910.9329 ANGLE = 58700.7217 DIHED = 77320.1013 1-4 NB = 25610.0691 1-4 EEL = 340725.3764 VDWAALS = 216617.1820 EELEC = -2799964.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 86147.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526588.8158 EKtot = 533104.2617 EPtot = -2059693.0775 BOND = 22283.0073 ANGLE = 58587.6692 DIHED = 77473.4563 1-4 NB = 25607.3545 1-4 EEL = 340797.9777 VDWAALS = 217937.0751 EELEC = -2802379.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 86148.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526585.0035 EKtot = 532781.0282 EPtot = -2059366.0317 BOND = 22214.9718 ANGLE = 58626.8652 DIHED = 77340.7591 1-4 NB = 25642.7357 1-4 EEL = 340704.8961 VDWAALS = 216089.1525 EELEC = -2799985.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 86149.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526586.2286 EKtot = 533074.9144 EPtot = -2059661.1430 BOND = 22044.7184 ANGLE = 58391.8623 DIHED = 77531.8796 1-4 NB = 25728.6020 1-4 EEL = 340805.7647 VDWAALS = 218096.9636 EELEC = -2802260.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 86150.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526591.2101 EKtot = 533710.2297 EPtot = -2060301.4398 BOND = 22112.1259 ANGLE = 58344.4912 DIHED = 77447.7894 1-4 NB = 25682.6504 1-4 EEL = 340712.7662 VDWAALS = 216783.4917 EELEC = -2801384.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 86151.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526590.6873 EKtot = 533565.5651 EPtot = -2060156.2523 BOND = 21979.0737 ANGLE = 58353.6797 DIHED = 77366.0371 1-4 NB = 25735.2155 1-4 EEL = 340743.3161 VDWAALS = 216853.4246 EELEC = -2801186.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 86152.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526583.3933 EKtot = 533058.0483 EPtot = -2059641.4416 BOND = 22137.7623 ANGLE = 58370.8873 DIHED = 77229.0064 1-4 NB = 25531.4724 1-4 EEL = 340821.2869 VDWAALS = 217073.8125 EELEC = -2800805.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 86153.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526587.1095 EKtot = 533276.5812 EPtot = -2059863.6907 BOND = 22022.3267 ANGLE = 58244.9500 DIHED = 77358.4114 1-4 NB = 25646.8173 1-4 EEL = 340637.4292 VDWAALS = 217150.0577 EELEC = -2800923.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 86154.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526586.7556 EKtot = 532971.6024 EPtot = -2059558.3579 BOND = 22015.1247 ANGLE = 58548.1120 DIHED = 77149.0098 1-4 NB = 25730.4446 1-4 EEL = 340968.0310 VDWAALS = 218021.6569 EELEC = -2801990.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 86155.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526593.8216 EKtot = 533467.0608 EPtot = -2060060.8823 BOND = 22143.1502 ANGLE = 58484.0311 DIHED = 77344.7615 1-4 NB = 25585.0339 1-4 EEL = 340791.4165 VDWAALS = 218586.4203 EELEC = -2802995.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 86156.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526596.2970 EKtot = 533950.7869 EPtot = -2060547.0839 BOND = 22034.2618 ANGLE = 58596.6982 DIHED = 77423.1758 1-4 NB = 25684.8403 1-4 EEL = 340896.4600 VDWAALS = 217289.0663 EELEC = -2802471.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 86157.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526587.4767 EKtot = 533076.3780 EPtot = -2059663.8547 BOND = 22173.6879 ANGLE = 58466.6829 DIHED = 77326.0244 1-4 NB = 25672.1207 1-4 EEL = 340567.5868 VDWAALS = 216532.6959 EELEC = -2800402.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 86158.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1526585.2660 EKtot = 531904.0777 EPtot = -2058489.3437 BOND = 22056.5959 ANGLE = 58917.0591 DIHED = 77451.7999 1-4 NB = 25724.6301 1-4 EEL = 341033.5545 VDWAALS = 216912.5918 EELEC = -2800585.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 86159.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526585.9482 EKtot = 532364.2786 EPtot = -2058950.2268 BOND = 22058.1226 ANGLE = 58724.7232 DIHED = 77367.3062 1-4 NB = 25726.6444 1-4 EEL = 341183.0825 VDWAALS = 218042.7205 EELEC = -2802052.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 86160.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526585.6178 EKtot = 532783.4657 EPtot = -2059369.0835 BOND = 22099.3554 ANGLE = 58752.5262 DIHED = 77405.1431 1-4 NB = 25695.3031 1-4 EEL = 340977.8116 VDWAALS = 215813.7039 EELEC = -2800112.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 86161.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526591.7463 EKtot = 533860.6032 EPtot = -2060452.3495 BOND = 22255.7481 ANGLE = 58227.8826 DIHED = 77481.9206 1-4 NB = 25582.3266 1-4 EEL = 340859.1772 VDWAALS = 217706.5910 EELEC = -2802565.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 86162.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526581.6611 EKtot = 533406.3361 EPtot = -2059987.9973 BOND = 22026.9338 ANGLE = 58665.6417 DIHED = 77344.1955 1-4 NB = 25738.5207 1-4 EEL = 341158.8403 VDWAALS = 218781.5195 EELEC = -2803703.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 86163.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526582.8582 EKtot = 533085.5875 EPtot = -2059668.4456 BOND = 22088.4160 ANGLE = 58785.5852 DIHED = 77364.5893 1-4 NB = 25593.3582 1-4 EEL = 340816.3920 VDWAALS = 216613.9472 EELEC = -2800930.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 86164.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526586.7154 EKtot = 533293.8147 EPtot = -2059880.5301 BOND = 21744.1680 ANGLE = 58523.1306 DIHED = 77517.1265 1-4 NB = 25749.5196 1-4 EEL = 341026.8287 VDWAALS = 217403.5953 EELEC = -2801844.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 86165.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526577.0922 EKtot = 531910.6105 EPtot = -2058487.7027 BOND = 22063.6850 ANGLE = 58663.3575 DIHED = 77433.0941 1-4 NB = 25713.1055 1-4 EEL = 341184.7899 VDWAALS = 216993.9234 EELEC = -2800539.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 86166.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526588.9533 EKtot = 532334.9468 EPtot = -2058923.9002 BOND = 22110.3511 ANGLE = 58441.3964 DIHED = 77214.6795 1-4 NB = 25727.1555 1-4 EEL = 340787.1603 VDWAALS = 216394.9267 EELEC = -2799599.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 86167.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526581.2891 EKtot = 533350.4903 EPtot = -2059931.7795 BOND = 22469.1501 ANGLE = 58503.0692 DIHED = 77341.9763 1-4 NB = 25571.6785 1-4 EEL = 340743.9108 VDWAALS = 215890.9670 EELEC = -2800452.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 86168.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526579.2541 EKtot = 531961.7617 EPtot = -2058541.0158 BOND = 22264.3092 ANGLE = 58556.9915 DIHED = 77433.5109 1-4 NB = 25775.0194 1-4 EEL = 341052.1899 VDWAALS = 217080.7602 EELEC = -2800703.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 86169.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526581.9005 EKtot = 533034.8637 EPtot = -2059616.7642 BOND = 21919.7046 ANGLE = 59037.1540 DIHED = 77386.4609 1-4 NB = 25598.2014 1-4 EEL = 340828.4538 VDWAALS = 217082.7414 EELEC = -2801469.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 86170.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526581.7388 EKtot = 532708.2480 EPtot = -2059289.9868 BOND = 22134.6988 ANGLE = 58621.2952 DIHED = 77260.3874 1-4 NB = 25716.7722 1-4 EEL = 340871.8826 VDWAALS = 216685.8178 EELEC = -2800580.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 86171.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526580.8517 EKtot = 533586.9433 EPtot = -2060167.7951 BOND = 22170.4565 ANGLE = 58466.1282 DIHED = 77328.8952 1-4 NB = 25733.0207 1-4 EEL = 340995.7104 VDWAALS = 218075.8167 EELEC = -2802937.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 86172.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526583.6292 EKtot = 533408.8054 EPtot = -2059992.4346 BOND = 21995.2557 ANGLE = 58501.4088 DIHED = 77326.2169 1-4 NB = 25663.4051 1-4 EEL = 340842.6428 VDWAALS = 218027.3030 EELEC = -2802348.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 86173.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526580.6502 EKtot = 533200.0426 EPtot = -2059780.6928 BOND = 22041.2237 ANGLE = 58499.3534 DIHED = 77187.1673 1-4 NB = 25613.7371 1-4 EEL = 340902.8182 VDWAALS = 217904.2716 EELEC = -2801929.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 86174.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526589.6622 EKtot = 533117.6220 EPtot = -2059707.2842 BOND = 22084.6102 ANGLE = 58409.6374 DIHED = 77422.3540 1-4 NB = 25599.8335 1-4 EEL = 340721.6720 VDWAALS = 217514.2483 EELEC = -2801459.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 86175.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526586.0416 EKtot = 533198.9818 EPtot = -2059785.0234 BOND = 22193.5294 ANGLE = 58339.8246 DIHED = 77359.9452 1-4 NB = 25716.1266 1-4 EEL = 341003.4695 VDWAALS = 216572.6154 EELEC = -2800970.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 86176.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526586.0754 EKtot = 533270.0535 EPtot = -2059856.1289 BOND = 21996.8081 ANGLE = 58695.3279 DIHED = 77398.3680 1-4 NB = 25604.3359 1-4 EEL = 340468.2112 VDWAALS = 216674.1681 EELEC = -2800693.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 86177.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526583.7849 EKtot = 533934.1021 EPtot = -2060517.8870 BOND = 22168.5261 ANGLE = 58608.4578 DIHED = 77282.1282 1-4 NB = 25585.3461 1-4 EEL = 341025.2483 VDWAALS = 216989.4912 EELEC = -2802177.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 86178.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526584.7226 EKtot = 532852.4702 EPtot = -2059437.1928 BOND = 21963.6921 ANGLE = 58187.9235 DIHED = 77380.4896 1-4 NB = 25849.9730 1-4 EEL = 341141.8158 VDWAALS = 217690.0001 EELEC = -2801651.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 86179.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526579.5742 EKtot = 533022.0005 EPtot = -2059601.5748 BOND = 22070.9080 ANGLE = 58317.3898 DIHED = 77385.0930 1-4 NB = 25763.1289 1-4 EEL = 340873.7302 VDWAALS = 216796.7836 EELEC = -2800808.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 86180.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526579.1752 EKtot = 533189.0615 EPtot = -2059768.2366 BOND = 22193.7142 ANGLE = 58649.2441 DIHED = 77272.1936 1-4 NB = 25671.1548 1-4 EEL = 340897.7285 VDWAALS = 217572.4641 EELEC = -2802024.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 86181.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526583.4724 EKtot = 532835.1200 EPtot = -2059418.5923 BOND = 22058.5531 ANGLE = 58379.1489 DIHED = 77510.1804 1-4 NB = 25641.7913 1-4 EEL = 340963.5495 VDWAALS = 216511.9594 EELEC = -2800483.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 86182.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526585.5168 EKtot = 533159.3443 EPtot = -2059744.8610 BOND = 22117.6762 ANGLE = 58239.2006 DIHED = 77421.8243 1-4 NB = 25649.3360 1-4 EEL = 341086.7318 VDWAALS = 217141.9081 EELEC = -2801401.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 86183.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526581.6267 EKtot = 533490.7800 EPtot = -2060072.4067 BOND = 22022.4241 ANGLE = 58351.6600 DIHED = 77427.7745 1-4 NB = 25732.1800 1-4 EEL = 341161.7584 VDWAALS = 215372.2243 EELEC = -2800140.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 86184.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526582.0447 EKtot = 532605.8352 EPtot = -2059187.8799 BOND = 21950.9470 ANGLE = 58256.1748 DIHED = 77390.7159 1-4 NB = 25710.3752 1-4 EEL = 341205.2149 VDWAALS = 217250.2324 EELEC = -2800951.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 86185.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526579.5206 EKtot = 532804.4521 EPtot = -2059383.9728 BOND = 22166.0910 ANGLE = 58721.6161 DIHED = 77237.3240 1-4 NB = 25640.0921 1-4 EEL = 340750.3354 VDWAALS = 217172.9583 EELEC = -2801072.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 86186.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526581.8168 EKtot = 532778.6046 EPtot = -2059360.4214 BOND = 21973.4210 ANGLE = 58491.8918 DIHED = 77405.8574 1-4 NB = 25744.2499 1-4 EEL = 340854.2790 VDWAALS = 216737.1479 EELEC = -2800567.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 86187.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526589.6603 EKtot = 533780.4134 EPtot = -2060370.0736 BOND = 21730.7421 ANGLE = 58410.9070 DIHED = 77437.6892 1-4 NB = 25757.7571 1-4 EEL = 341039.9336 VDWAALS = 217407.3321 EELEC = -2802154.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 86188.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526579.7504 EKtot = 532423.3657 EPtot = -2059003.1161 BOND = 22040.6252 ANGLE = 58604.1074 DIHED = 77359.1133 1-4 NB = 25667.7246 1-4 EEL = 340938.8843 VDWAALS = 217431.3683 EELEC = -2801044.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 86189.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526586.9514 EKtot = 533343.4083 EPtot = -2059930.3597 BOND = 22102.5875 ANGLE = 58519.2594 DIHED = 77391.6918 1-4 NB = 25725.4157 1-4 EEL = 340699.7552 VDWAALS = 217155.2933 EELEC = -2801524.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 86190.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526582.6912 EKtot = 532098.2221 EPtot = -2058680.9133 BOND = 22048.4173 ANGLE = 58525.0256 DIHED = 77416.4662 1-4 NB = 25739.3741 1-4 EEL = 340718.4097 VDWAALS = 215911.5379 EELEC = -2799040.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 86191.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526583.6658 EKtot = 532349.2408 EPtot = -2058932.9067 BOND = 22003.3865 ANGLE = 58482.8722 DIHED = 77456.5685 1-4 NB = 25733.3640 1-4 EEL = 341104.3518 VDWAALS = 215082.8908 EELEC = -2798796.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 86192.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526582.2718 EKtot = 532288.6886 EPtot = -2058870.9603 BOND = 21991.5629 ANGLE = 58293.6420 DIHED = 77273.5420 1-4 NB = 25738.2194 1-4 EEL = 340968.4787 VDWAALS = 216360.6195 EELEC = -2799497.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 86193.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526583.5743 EKtot = 533495.0021 EPtot = -2060078.5764 BOND = 22125.1398 ANGLE = 58428.8202 DIHED = 77306.4951 1-4 NB = 25806.6595 1-4 EEL = 340960.5243 VDWAALS = 216234.7123 EELEC = -2800940.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 86194.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526576.4143 EKtot = 532973.7425 EPtot = -2059550.1568 BOND = 22003.3014 ANGLE = 58454.8851 DIHED = 77345.3434 1-4 NB = 25711.0128 1-4 EEL = 340987.1773 VDWAALS = 216703.3272 EELEC = -2800755.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 86195.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526584.5557 EKtot = 532698.3070 EPtot = -2059282.8627 BOND = 22071.4314 ANGLE = 58197.5491 DIHED = 77422.5372 1-4 NB = 25703.7298 1-4 EEL = 340909.0670 VDWAALS = 217336.7621 EELEC = -2800923.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 86196.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526581.0211 EKtot = 533439.4924 EPtot = -2060020.5136 BOND = 21989.1934 ANGLE = 58677.1010 DIHED = 77276.4868 1-4 NB = 25804.2772 1-4 EEL = 341055.3126 VDWAALS = 216906.3452 EELEC = -2801729.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 86197.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526586.4909 EKtot = 533467.8571 EPtot = -2060054.3481 BOND = 22231.3662 ANGLE = 58332.9909 DIHED = 77421.6658 1-4 NB = 25636.6588 1-4 EEL = 340861.0381 VDWAALS = 218155.9114 EELEC = -2802693.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 86198.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526591.4344 EKtot = 534116.2658 EPtot = -2060707.7002 BOND = 21912.7467 ANGLE = 58261.6011 DIHED = 77401.7827 1-4 NB = 25778.9268 1-4 EEL = 341136.6550 VDWAALS = 217350.3044 EELEC = -2802549.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 86199.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526588.6225 EKtot = 532426.0264 EPtot = -2059014.6489 BOND = 22125.5816 ANGLE = 58480.1539 DIHED = 77306.4768 1-4 NB = 25692.4223 1-4 EEL = 340874.0316 VDWAALS = 217265.7664 EELEC = -2800759.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 86200.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526587.5258 EKtot = 533323.7295 EPtot = -2059911.2552 BOND = 21978.7149 ANGLE = 58377.2055 DIHED = 77493.8686 1-4 NB = 25595.6798 1-4 EEL = 340991.4195 VDWAALS = 217953.4317 EELEC = -2802301.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 86201.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526586.4628 EKtot = 533156.6295 EPtot = -2059743.0923 BOND = 21978.7498 ANGLE = 58611.3010 DIHED = 77400.7535 1-4 NB = 25637.2471 1-4 EEL = 340657.9398 VDWAALS = 216591.1073 EELEC = -2800620.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 86202.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526577.5806 EKtot = 532287.7595 EPtot = -2058865.3401 BOND = 21966.3449 ANGLE = 58631.0781 DIHED = 77463.4513 1-4 NB = 25674.4370 1-4 EEL = 341167.3635 VDWAALS = 217041.0479 EELEC = -2800809.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 86203.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526585.5994 EKtot = 532711.2637 EPtot = -2059296.8631 BOND = 22122.9709 ANGLE = 58489.0058 DIHED = 77189.1920 1-4 NB = 25680.2274 1-4 EEL = 341112.3513 VDWAALS = 216321.4733 EELEC = -2800212.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 86204.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526583.9699 EKtot = 533467.7444 EPtot = -2060051.7143 BOND = 21934.9039 ANGLE = 58763.8631 DIHED = 77547.9855 1-4 NB = 25584.9465 1-4 EEL = 340873.8345 VDWAALS = 217648.0625 EELEC = -2802405.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 86205.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526587.3412 EKtot = 533503.4809 EPtot = -2060090.8221 BOND = 21944.5940 ANGLE = 58555.1149 DIHED = 77375.9212 1-4 NB = 25747.3323 1-4 EEL = 341365.8155 VDWAALS = 217997.8999 EELEC = -2803077.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 86206.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526585.5234 EKtot = 533457.6526 EPtot = -2060043.1760 BOND = 22185.3540 ANGLE = 58413.9176 DIHED = 77459.9406 1-4 NB = 25664.7230 1-4 EEL = 341138.7150 VDWAALS = 216889.9570 EELEC = -2801795.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 86207.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526598.1437 EKtot = 533498.4216 EPtot = -2060096.5654 BOND = 21753.3821 ANGLE = 58506.4674 DIHED = 77519.1689 1-4 NB = 25684.4834 1-4 EEL = 340818.6309 VDWAALS = 218702.4213 EELEC = -2803081.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 86208.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526583.8804 EKtot = 532419.2149 EPtot = -2059003.0952 BOND = 22187.3838 ANGLE = 58593.7236 DIHED = 77300.9377 1-4 NB = 25735.8945 1-4 EEL = 340838.8258 VDWAALS = 218642.6868 EELEC = -2802302.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 86209.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526586.0048 EKtot = 533065.8252 EPtot = -2059651.8301 BOND = 21929.7805 ANGLE = 58835.1634 DIHED = 77467.8671 1-4 NB = 25724.4264 1-4 EEL = 341050.9988 VDWAALS = 216654.1331 EELEC = -2801314.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 86210.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526592.6007 EKtot = 533251.6449 EPtot = -2059844.2456 BOND = 21996.1960 ANGLE = 58515.2936 DIHED = 77374.6027 1-4 NB = 25715.7760 1-4 EEL = 340989.6280 VDWAALS = 215672.6025 EELEC = -2800108.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 86211.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526586.1189 EKtot = 533681.5046 EPtot = -2060267.6235 BOND = 22110.4657 ANGLE = 58710.9414 DIHED = 77545.8322 1-4 NB = 25579.6206 1-4 EEL = 341066.6403 VDWAALS = 216420.7567 EELEC = -2801701.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 86212.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526584.6427 EKtot = 533341.5373 EPtot = -2059926.1800 BOND = 22001.8377 ANGLE = 58582.6503 DIHED = 77495.4262 1-4 NB = 25654.0536 1-4 EEL = 340808.2663 VDWAALS = 216227.9251 EELEC = -2800696.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 86213.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526584.4654 EKtot = 532936.9204 EPtot = -2059521.3857 BOND = 22241.9986 ANGLE = 58417.2163 DIHED = 77458.5369 1-4 NB = 25632.1527 1-4 EEL = 340999.0892 VDWAALS = 218088.6117 EELEC = -2802358.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 86214.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526590.6622 EKtot = 533890.3421 EPtot = -2060481.0042 BOND = 22001.5630 ANGLE = 58229.0059 DIHED = 77453.2908 1-4 NB = 25765.6097 1-4 EEL = 340908.6810 VDWAALS = 217334.7930 EELEC = -2802173.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 86215.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526589.0344 EKtot = 533336.7901 EPtot = -2059925.8246 BOND = 21881.8740 ANGLE = 58383.1515 DIHED = 77389.1217 1-4 NB = 25627.3510 1-4 EEL = 340895.1012 VDWAALS = 216431.6969 EELEC = -2800534.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 86216.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526588.8638 EKtot = 534218.9705 EPtot = -2060807.8343 BOND = 22019.0910 ANGLE = 58191.8595 DIHED = 77120.1643 1-4 NB = 25681.9069 1-4 EEL = 341166.2439 VDWAALS = 218431.5957 EELEC = -2803418.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 86217.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526583.6867 EKtot = 532706.3072 EPtot = -2059289.9939 BOND = 21921.5177 ANGLE = 58746.2615 DIHED = 77318.4132 1-4 NB = 25667.2580 1-4 EEL = 340960.4775 VDWAALS = 216391.4172 EELEC = -2800295.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 86218.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526578.8472 EKtot = 532583.5275 EPtot = -2059162.3747 BOND = 22215.3750 ANGLE = 58641.8364 DIHED = 77316.6852 1-4 NB = 25714.3412 1-4 EEL = 340846.6383 VDWAALS = 219001.7161 EELEC = -2802898.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 86219.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526587.4925 EKtot = 533713.8234 EPtot = -2060301.3158 BOND = 22040.0183 ANGLE = 58541.0570 DIHED = 77427.2595 1-4 NB = 25739.2410 1-4 EEL = 340635.6139 VDWAALS = 217023.8198 EELEC = -2801708.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 86220.000 TEMP(K) = 349.30 PRESS = 0.0 Etot = -1526591.8320 EKtot = 534341.9542 EPtot = -2060933.7862 BOND = 22065.9632 ANGLE = 58306.2246 DIHED = 77323.7896 1-4 NB = 25659.4325 1-4 EEL = 340926.6812 VDWAALS = 216330.8083 EELEC = -2801546.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 86221.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526591.2666 EKtot = 533402.2895 EPtot = -2059993.5561 BOND = 22197.3874 ANGLE = 58641.8996 DIHED = 77279.3392 1-4 NB = 25607.6946 1-4 EEL = 340909.5254 VDWAALS = 218300.0789 EELEC = -2802929.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 86222.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526581.0788 EKtot = 532468.7994 EPtot = -2059049.8783 BOND = 22268.1768 ANGLE = 58767.8217 DIHED = 77406.7529 1-4 NB = 25759.1201 1-4 EEL = 340638.0773 VDWAALS = 217202.9471 EELEC = -2801092.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 86223.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1526584.3359 EKtot = 531992.8939 EPtot = -2058577.2298 BOND = 22189.9050 ANGLE = 58394.8815 DIHED = 77395.1617 1-4 NB = 25831.0777 1-4 EEL = 340691.4151 VDWAALS = 216487.0360 EELEC = -2799566.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 86224.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526587.0483 EKtot = 532655.0072 EPtot = -2059242.0555 BOND = 22081.7606 ANGLE = 58625.7503 DIHED = 77351.5182 1-4 NB = 25702.6310 1-4 EEL = 341036.0590 VDWAALS = 216201.3197 EELEC = -2800241.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 86225.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526581.1218 EKtot = 533473.4232 EPtot = -2060054.5450 BOND = 22010.9132 ANGLE = 58773.5282 DIHED = 77505.1240 1-4 NB = 25732.2591 1-4 EEL = 340800.6602 VDWAALS = 216982.1507 EELEC = -2801859.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 86226.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526578.8565 EKtot = 532908.6377 EPtot = -2059487.4941 BOND = 21944.5007 ANGLE = 58694.8611 DIHED = 77314.8773 1-4 NB = 25584.2937 1-4 EEL = 340638.5947 VDWAALS = 217300.7002 EELEC = -2800965.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 86227.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526582.7835 EKtot = 533921.8105 EPtot = -2060504.5940 BOND = 21969.8550 ANGLE = 58215.3212 DIHED = 77246.4050 1-4 NB = 25721.7172 1-4 EEL = 341093.0831 VDWAALS = 217569.6628 EELEC = -2802320.6383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 86228.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526577.0366 EKtot = 532856.9487 EPtot = -2059433.9853 BOND = 22121.9247 ANGLE = 58494.3338 DIHED = 77457.5066 1-4 NB = 25692.3673 1-4 EEL = 341060.0181 VDWAALS = 216985.6490 EELEC = -2801245.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 86229.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526581.6003 EKtot = 532919.2381 EPtot = -2059500.8384 BOND = 21938.5606 ANGLE = 58586.2898 DIHED = 77221.7020 1-4 NB = 25653.2814 1-4 EEL = 340826.1578 VDWAALS = 216952.7854 EELEC = -2800679.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 86230.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526584.4203 EKtot = 533141.0229 EPtot = -2059725.4432 BOND = 22007.5101 ANGLE = 58571.6266 DIHED = 77475.3424 1-4 NB = 25656.7262 1-4 EEL = 340901.2160 VDWAALS = 217207.3287 EELEC = -2801545.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 86231.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526581.5397 EKtot = 532424.7760 EPtot = -2059006.3157 BOND = 21962.9877 ANGLE = 58740.8855 DIHED = 77517.9571 1-4 NB = 25644.4803 1-4 EEL = 340922.7096 VDWAALS = 216693.6521 EELEC = -2800488.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 86232.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526582.9479 EKtot = 533791.8828 EPtot = -2060374.8307 BOND = 22134.4180 ANGLE = 58700.1949 DIHED = 77243.3490 1-4 NB = 25746.3174 1-4 EEL = 341185.3448 VDWAALS = 216663.9605 EELEC = -2802048.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 86233.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526582.9268 EKtot = 532508.3133 EPtot = -2059091.2401 BOND = 22048.0359 ANGLE = 58954.6213 DIHED = 77371.1524 1-4 NB = 25752.0535 1-4 EEL = 340825.0945 VDWAALS = 216051.6348 EELEC = -2800093.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 86234.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526582.2357 EKtot = 533321.1888 EPtot = -2059903.4245 BOND = 22163.1057 ANGLE = 58563.1549 DIHED = 77499.7103 1-4 NB = 25720.9854 1-4 EEL = 341262.5024 VDWAALS = 217351.4011 EELEC = -2802464.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 86235.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526582.5653 EKtot = 533002.2365 EPtot = -2059584.8017 BOND = 22010.7852 ANGLE = 59019.4260 DIHED = 77353.3901 1-4 NB = 25737.5814 1-4 EEL = 340864.7463 VDWAALS = 218247.8676 EELEC = -2802818.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 86236.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526586.0050 EKtot = 533077.3740 EPtot = -2059663.3790 BOND = 22333.0969 ANGLE = 58496.7566 DIHED = 77306.2759 1-4 NB = 25617.8389 1-4 EEL = 341019.4723 VDWAALS = 216968.9084 EELEC = -2801405.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 86237.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526578.0260 EKtot = 532986.6811 EPtot = -2059564.7072 BOND = 22166.4909 ANGLE = 58634.5079 DIHED = 77445.0385 1-4 NB = 25646.2417 1-4 EEL = 340741.0158 VDWAALS = 217466.7735 EELEC = -2801664.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 86238.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526581.6212 EKtot = 532853.8109 EPtot = -2059435.4322 BOND = 22151.5810 ANGLE = 58501.6081 DIHED = 77309.2230 1-4 NB = 25693.1107 1-4 EEL = 340767.9210 VDWAALS = 216072.3417 EELEC = -2799931.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 86239.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526580.8056 EKtot = 532854.7887 EPtot = -2059435.5943 BOND = 22101.3941 ANGLE = 58536.3965 DIHED = 77583.4482 1-4 NB = 25687.6454 1-4 EEL = 340971.0257 VDWAALS = 217395.0280 EELEC = -2801710.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 86240.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526583.4489 EKtot = 533444.1542 EPtot = -2060027.6030 BOND = 22061.4011 ANGLE = 58660.7767 DIHED = 77405.8287 1-4 NB = 25683.4205 1-4 EEL = 340839.3562 VDWAALS = 217773.9900 EELEC = -2802452.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 86241.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526586.1444 EKtot = 533268.3038 EPtot = -2059854.4483 BOND = 22043.6213 ANGLE = 58314.5096 DIHED = 77388.5242 1-4 NB = 25681.6090 1-4 EEL = 341129.3931 VDWAALS = 217334.8570 EELEC = -2801746.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 86242.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526585.3513 EKtot = 532382.8981 EPtot = -2058968.2494 BOND = 22086.9966 ANGLE = 58611.5699 DIHED = 77441.6353 1-4 NB = 25719.1326 1-4 EEL = 340929.2569 VDWAALS = 216246.1360 EELEC = -2800002.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 86243.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526590.7772 EKtot = 533058.5559 EPtot = -2059649.3331 BOND = 22052.8939 ANGLE = 58443.7208 DIHED = 77224.4393 1-4 NB = 25818.6589 1-4 EEL = 341000.1856 VDWAALS = 217485.9482 EELEC = -2801675.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 86244.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526581.4470 EKtot = 533595.4427 EPtot = -2060176.8897 BOND = 22074.2889 ANGLE = 58778.4408 DIHED = 77418.6855 1-4 NB = 25703.0589 1-4 EEL = 340916.5713 VDWAALS = 217603.0352 EELEC = -2802670.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 86245.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526586.8901 EKtot = 533265.4632 EPtot = -2059852.3533 BOND = 22015.0850 ANGLE = 58317.9284 DIHED = 77500.2611 1-4 NB = 25637.9132 1-4 EEL = 340781.8204 VDWAALS = 216331.8940 EELEC = -2800437.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 86246.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526582.8782 EKtot = 533470.9432 EPtot = -2060053.8213 BOND = 21983.5137 ANGLE = 58547.3844 DIHED = 77404.9013 1-4 NB = 25589.2971 1-4 EEL = 341088.9959 VDWAALS = 218105.9737 EELEC = -2802773.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 86247.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526579.5272 EKtot = 532935.5950 EPtot = -2059515.1222 BOND = 22076.1884 ANGLE = 58794.3994 DIHED = 77307.0847 1-4 NB = 25670.0512 1-4 EEL = 340720.1103 VDWAALS = 216923.5698 EELEC = -2801006.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 86248.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526573.5445 EKtot = 532860.9829 EPtot = -2059434.5275 BOND = 22215.9787 ANGLE = 58533.2806 DIHED = 77342.6669 1-4 NB = 25782.4439 1-4 EEL = 340969.1362 VDWAALS = 216760.3576 EELEC = -2801038.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 86249.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526581.2088 EKtot = 532538.9853 EPtot = -2059120.1942 BOND = 22520.3572 ANGLE = 58522.3004 DIHED = 77410.9191 1-4 NB = 25531.8672 1-4 EEL = 340768.8224 VDWAALS = 216441.1192 EELEC = -2800315.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 86250.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526586.0601 EKtot = 533245.7134 EPtot = -2059831.7735 BOND = 22032.6400 ANGLE = 58583.9603 DIHED = 77361.5006 1-4 NB = 25810.5161 1-4 EEL = 341110.5494 VDWAALS = 216661.5526 EELEC = -2801392.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 86251.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526582.7906 EKtot = 533067.6882 EPtot = -2059650.4788 BOND = 21857.5213 ANGLE = 58575.9023 DIHED = 77358.5091 1-4 NB = 25709.4803 1-4 EEL = 340778.4329 VDWAALS = 218506.4703 EELEC = -2802436.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 86252.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526586.3043 EKtot = 533430.1943 EPtot = -2060016.4986 BOND = 21956.4236 ANGLE = 58457.0235 DIHED = 77529.8852 1-4 NB = 25731.6042 1-4 EEL = 340821.2733 VDWAALS = 217964.0186 EELEC = -2802476.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 86253.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526582.4021 EKtot = 533132.7203 EPtot = -2059715.1224 BOND = 22050.1862 ANGLE = 58464.1719 DIHED = 77493.0386 1-4 NB = 25752.0805 1-4 EEL = 341023.4800 VDWAALS = 217328.7502 EELEC = -2801826.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 86254.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526579.2264 EKtot = 532364.4275 EPtot = -2058943.6539 BOND = 21825.3976 ANGLE = 58762.1007 DIHED = 77615.1836 1-4 NB = 25688.3572 1-4 EEL = 340793.7701 VDWAALS = 217637.7330 EELEC = -2801266.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 86255.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526578.6881 EKtot = 532813.5491 EPtot = -2059392.2372 BOND = 22042.7825 ANGLE = 58303.1330 DIHED = 77237.9748 1-4 NB = 25684.9401 1-4 EEL = 340763.2227 VDWAALS = 218046.6106 EELEC = -2801470.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 86256.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526579.8091 EKtot = 532887.1304 EPtot = -2059466.9395 BOND = 22139.3770 ANGLE = 58589.2373 DIHED = 77506.8372 1-4 NB = 25647.3811 1-4 EEL = 340774.7675 VDWAALS = 217980.4791 EELEC = -2802105.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 86257.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526579.6041 EKtot = 533477.6806 EPtot = -2060057.2846 BOND = 21913.7184 ANGLE = 58766.2172 DIHED = 77472.7017 1-4 NB = 25662.0348 1-4 EEL = 341038.4396 VDWAALS = 216745.9217 EELEC = -2801656.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 86258.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526575.4731 EKtot = 532298.9419 EPtot = -2058874.4150 BOND = 22185.0914 ANGLE = 58619.7168 DIHED = 77440.2334 1-4 NB = 25681.1814 1-4 EEL = 340998.2013 VDWAALS = 216914.4744 EELEC = -2800713.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 86259.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526583.7858 EKtot = 533034.2863 EPtot = -2059618.0720 BOND = 22114.5488 ANGLE = 58225.4223 DIHED = 77532.0102 1-4 NB = 25701.9219 1-4 EEL = 341070.5811 VDWAALS = 217223.9263 EELEC = -2801486.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 86260.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526583.5298 EKtot = 533697.8885 EPtot = -2060281.4183 BOND = 21959.2704 ANGLE = 58785.4290 DIHED = 77444.5115 1-4 NB = 25662.4415 1-4 EEL = 340853.0539 VDWAALS = 216720.1087 EELEC = -2801706.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 86261.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526577.2667 EKtot = 532780.0101 EPtot = -2059357.2767 BOND = 22320.0874 ANGLE = 58516.5910 DIHED = 77323.7674 1-4 NB = 25736.5713 1-4 EEL = 340904.4936 VDWAALS = 217541.3671 EELEC = -2801700.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 86262.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526584.4785 EKtot = 532980.2583 EPtot = -2059564.7367 BOND = 21973.5093 ANGLE = 58426.4824 DIHED = 77321.2602 1-4 NB = 25811.0320 1-4 EEL = 340947.9003 VDWAALS = 217742.3594 EELEC = -2801787.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 86263.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526580.3946 EKtot = 532700.8637 EPtot = -2059281.2583 BOND = 21970.4311 ANGLE = 58608.7188 DIHED = 77580.8107 1-4 NB = 25672.6855 1-4 EEL = 340590.9127 VDWAALS = 216542.7750 EELEC = -2800247.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 86264.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526577.6208 EKtot = 532583.9473 EPtot = -2059161.5680 BOND = 21912.2507 ANGLE = 58409.1789 DIHED = 77305.3058 1-4 NB = 25694.4595 1-4 EEL = 341068.9626 VDWAALS = 217646.0548 EELEC = -2801197.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 86265.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526578.4169 EKtot = 533395.8363 EPtot = -2059974.2533 BOND = 22115.6272 ANGLE = 58799.2101 DIHED = 77362.8558 1-4 NB = 25370.0493 1-4 EEL = 340741.8528 VDWAALS = 217231.7766 EELEC = -2801595.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 86266.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526579.5475 EKtot = 533079.9258 EPtot = -2059659.4733 BOND = 21972.5833 ANGLE = 58569.8657 DIHED = 77385.2414 1-4 NB = 25546.6763 1-4 EEL = 340933.6068 VDWAALS = 216004.0810 EELEC = -2800071.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 86267.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526579.8719 EKtot = 532915.2448 EPtot = -2059495.1167 BOND = 22058.8594 ANGLE = 58614.8419 DIHED = 77423.8117 1-4 NB = 25651.2803 1-4 EEL = 341223.1108 VDWAALS = 217720.4939 EELEC = -2802187.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 86268.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526581.2231 EKtot = 532413.5494 EPtot = -2058994.7725 BOND = 22046.2092 ANGLE = 58521.2906 DIHED = 77370.7024 1-4 NB = 25681.9247 1-4 EEL = 341057.7669 VDWAALS = 215518.8997 EELEC = -2799191.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 86269.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526582.9828 EKtot = 533074.1975 EPtot = -2059657.1802 BOND = 21930.9934 ANGLE = 58811.9126 DIHED = 77268.1967 1-4 NB = 25612.2364 1-4 EEL = 340848.4714 VDWAALS = 216886.1266 EELEC = -2801015.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 86270.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526586.8167 EKtot = 533429.1221 EPtot = -2060015.9388 BOND = 21895.5891 ANGLE = 58360.8784 DIHED = 77312.3619 1-4 NB = 25847.2163 1-4 EEL = 340919.0500 VDWAALS = 216487.1752 EELEC = -2800838.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 86271.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526587.1908 EKtot = 532908.6555 EPtot = -2059495.8463 BOND = 21907.7776 ANGLE = 58558.9948 DIHED = 77489.4298 1-4 NB = 25703.6228 1-4 EEL = 341145.0969 VDWAALS = 217065.9078 EELEC = -2801366.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 86272.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526586.4647 EKtot = 534044.3703 EPtot = -2060630.8349 BOND = 22081.8480 ANGLE = 58461.5910 DIHED = 77334.4139 1-4 NB = 25673.1917 1-4 EEL = 340887.6868 VDWAALS = 216724.4544 EELEC = -2801794.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 86273.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526585.6711 EKtot = 533819.3894 EPtot = -2060405.0605 BOND = 21961.0780 ANGLE = 58049.2489 DIHED = 77335.2741 1-4 NB = 25653.2615 1-4 EEL = 340983.0686 VDWAALS = 216736.5322 EELEC = -2801123.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 86274.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526579.7270 EKtot = 532855.9325 EPtot = -2059435.6595 BOND = 21951.8238 ANGLE = 58514.2703 DIHED = 77245.5036 1-4 NB = 25708.5776 1-4 EEL = 340863.6240 VDWAALS = 217127.3996 EELEC = -2800846.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 86275.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526580.0740 EKtot = 533064.1278 EPtot = -2059644.2018 BOND = 22034.5259 ANGLE = 58118.2475 DIHED = 77369.5254 1-4 NB = 25621.0733 1-4 EEL = 341115.2221 VDWAALS = 217689.8178 EELEC = -2801592.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 86276.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526584.2347 EKtot = 533749.9513 EPtot = -2060334.1859 BOND = 22036.6263 ANGLE = 58579.3483 DIHED = 77168.7253 1-4 NB = 25562.4159 1-4 EEL = 341149.6013 VDWAALS = 218135.3563 EELEC = -2802966.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 86277.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526579.4899 EKtot = 533309.5963 EPtot = -2059889.0863 BOND = 22035.7162 ANGLE = 58680.0051 DIHED = 77243.4429 1-4 NB = 25623.6697 1-4 EEL = 341133.8313 VDWAALS = 217277.0782 EELEC = -2801882.8296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 86278.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526582.8308 EKtot = 532733.4613 EPtot = -2059316.2921 BOND = 22023.3513 ANGLE = 58702.9970 DIHED = 77399.8812 1-4 NB = 25773.3533 1-4 EEL = 341127.0887 VDWAALS = 217375.8047 EELEC = -2801718.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 86279.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526584.8536 EKtot = 533519.9571 EPtot = -2060104.8107 BOND = 21919.7439 ANGLE = 58689.8068 DIHED = 77250.0080 1-4 NB = 25582.3338 1-4 EEL = 341047.8390 VDWAALS = 216844.4405 EELEC = -2801438.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 86280.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526581.1874 EKtot = 532394.8268 EPtot = -2058976.0142 BOND = 21940.9865 ANGLE = 58615.9259 DIHED = 77311.3431 1-4 NB = 25711.4951 1-4 EEL = 341182.1250 VDWAALS = 218724.6156 EELEC = -2802462.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 86281.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526582.3917 EKtot = 533509.2722 EPtot = -2060091.6639 BOND = 22098.8151 ANGLE = 58361.1217 DIHED = 77380.0080 1-4 NB = 25737.8442 1-4 EEL = 341140.3504 VDWAALS = 216580.6528 EELEC = -2801390.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 86282.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526579.1327 EKtot = 533375.4852 EPtot = -2059954.6179 BOND = 22094.2908 ANGLE = 58387.5694 DIHED = 77527.6663 1-4 NB = 25574.6988 1-4 EEL = 340989.2997 VDWAALS = 216665.0011 EELEC = -2801193.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 86283.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526573.7560 EKtot = 533203.2749 EPtot = -2059777.0308 BOND = 22035.5679 ANGLE = 58377.4005 DIHED = 77563.0890 1-4 NB = 25630.3188 1-4 EEL = 341200.7963 VDWAALS = 218014.4492 EELEC = -2802598.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 86284.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526576.6960 EKtot = 532741.2709 EPtot = -2059317.9669 BOND = 22031.9145 ANGLE = 58721.7268 DIHED = 77328.2376 1-4 NB = 25755.4383 1-4 EEL = 341026.2129 VDWAALS = 216940.0306 EELEC = -2801121.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 86285.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526581.0353 EKtot = 532287.1772 EPtot = -2058868.2125 BOND = 22411.5621 ANGLE = 58402.1041 DIHED = 77424.4421 1-4 NB = 25651.8751 1-4 EEL = 341136.4927 VDWAALS = 217288.6832 EELEC = -2801183.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 86286.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526580.3087 EKtot = 533376.6488 EPtot = -2059956.9575 BOND = 22077.1793 ANGLE = 58661.1277 DIHED = 77431.6925 1-4 NB = 25835.1195 1-4 EEL = 341181.9206 VDWAALS = 216753.6128 EELEC = -2801897.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 86287.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526583.7126 EKtot = 533213.5938 EPtot = -2059797.3063 BOND = 21872.4581 ANGLE = 58526.1259 DIHED = 77533.7915 1-4 NB = 25724.2147 1-4 EEL = 341287.9683 VDWAALS = 216837.6159 EELEC = -2801579.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 86288.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526580.7993 EKtot = 532974.0294 EPtot = -2059554.8286 BOND = 22062.0373 ANGLE = 58416.7622 DIHED = 77335.2605 1-4 NB = 25871.1554 1-4 EEL = 341166.8734 VDWAALS = 217971.2857 EELEC = -2802378.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 86289.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526578.1166 EKtot = 532592.4112 EPtot = -2059170.5278 BOND = 22218.3037 ANGLE = 58652.0211 DIHED = 77382.3693 1-4 NB = 25821.8316 1-4 EEL = 341136.6632 VDWAALS = 217759.5877 EELEC = -2802141.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 86290.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526578.3019 EKtot = 532831.7432 EPtot = -2059410.0451 BOND = 22081.0671 ANGLE = 58633.3893 DIHED = 77458.7952 1-4 NB = 25742.5446 1-4 EEL = 341123.7316 VDWAALS = 216694.2674 EELEC = -2801143.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 86291.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526587.4668 EKtot = 533851.4479 EPtot = -2060438.9147 BOND = 22188.2899 ANGLE = 58121.6260 DIHED = 77233.6781 1-4 NB = 25690.9227 1-4 EEL = 340985.2099 VDWAALS = 218834.5309 EELEC = -2803493.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 86292.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526579.5567 EKtot = 532840.0751 EPtot = -2059419.6318 BOND = 22218.7408 ANGLE = 58604.7677 DIHED = 77418.1364 1-4 NB = 25706.3517 1-4 EEL = 341246.1669 VDWAALS = 217693.7630 EELEC = -2802307.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 86293.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526581.9926 EKtot = 533396.3620 EPtot = -2059978.3546 BOND = 21997.6544 ANGLE = 58837.0128 DIHED = 77212.3657 1-4 NB = 25594.1126 1-4 EEL = 340742.0013 VDWAALS = 218321.4432 EELEC = -2802682.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 86294.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526576.9957 EKtot = 532073.1863 EPtot = -2058650.1820 BOND = 21870.0507 ANGLE = 58542.9620 DIHED = 77469.9329 1-4 NB = 25646.6495 1-4 EEL = 341276.6409 VDWAALS = 217030.6415 EELEC = -2800487.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 86295.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526578.1934 EKtot = 532247.2955 EPtot = -2058825.4889 BOND = 21994.1243 ANGLE = 58832.2762 DIHED = 77315.8951 1-4 NB = 25523.3651 1-4 EEL = 340870.8931 VDWAALS = 217137.4819 EELEC = -2800499.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 86296.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526576.8421 EKtot = 532881.5095 EPtot = -2059458.3516 BOND = 22228.3969 ANGLE = 58690.1850 DIHED = 77314.8587 1-4 NB = 25578.7750 1-4 EEL = 340600.6999 VDWAALS = 217110.6538 EELEC = -2800981.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 86297.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526582.1796 EKtot = 533281.9834 EPtot = -2059864.1630 BOND = 22041.8780 ANGLE = 58217.1221 DIHED = 77248.6070 1-4 NB = 25669.4199 1-4 EEL = 340898.0081 VDWAALS = 217062.1370 EELEC = -2801001.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 86298.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526582.7767 EKtot = 533316.3145 EPtot = -2059899.0912 BOND = 22079.6821 ANGLE = 58486.5807 DIHED = 77342.4689 1-4 NB = 25559.9117 1-4 EEL = 341065.2299 VDWAALS = 216766.6578 EELEC = -2801199.6222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 86299.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526588.3740 EKtot = 533573.5742 EPtot = -2060161.9482 BOND = 21822.6743 ANGLE = 58463.3959 DIHED = 77340.2549 1-4 NB = 25678.8384 1-4 EEL = 341002.3062 VDWAALS = 216715.0278 EELEC = -2801184.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 86300.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526580.2147 EKtot = 532682.8219 EPtot = -2059263.0365 BOND = 22106.1534 ANGLE = 58572.5416 DIHED = 77591.7398 1-4 NB = 25709.9569 1-4 EEL = 340763.0594 VDWAALS = 217474.0104 EELEC = -2801480.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 86301.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526582.3521 EKtot = 533553.3387 EPtot = -2060135.6908 BOND = 22037.0495 ANGLE = 58503.1517 DIHED = 77251.5414 1-4 NB = 25655.1644 1-4 EEL = 340889.0501 VDWAALS = 217307.9825 EELEC = -2801779.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 86302.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526583.6850 EKtot = 533644.9791 EPtot = -2060228.6640 BOND = 22135.3347 ANGLE = 58449.3481 DIHED = 77116.0393 1-4 NB = 25796.4687 1-4 EEL = 341009.6079 VDWAALS = 217147.1826 EELEC = -2801882.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 86303.000 TEMP(K) = 349.33 PRESS = 0.0 Etot = -1526585.7783 EKtot = 534374.3906 EPtot = -2060960.1689 BOND = 21942.6682 ANGLE = 58449.9585 DIHED = 77311.5203 1-4 NB = 25455.9082 1-4 EEL = 340873.8982 VDWAALS = 217081.1564 EELEC = -2802075.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 86304.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526585.8217 EKtot = 532116.3827 EPtot = -2058702.2044 BOND = 21971.9382 ANGLE = 58308.9398 DIHED = 77249.9381 1-4 NB = 25698.7043 1-4 EEL = 341056.1004 VDWAALS = 215851.8365 EELEC = -2798839.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 86305.000 TEMP(K) = 349.38 PRESS = 0.0 Etot = -1526586.0700 EKtot = 534462.9161 EPtot = -2061048.9861 BOND = 22073.6816 ANGLE = 58510.4338 DIHED = 77251.0028 1-4 NB = 25625.7002 1-4 EEL = 341019.1128 VDWAALS = 218717.8673 EELEC = -2804246.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 86306.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526583.5787 EKtot = 532516.5095 EPtot = -2059100.0882 BOND = 22374.6157 ANGLE = 58784.1127 DIHED = 77203.3570 1-4 NB = 25711.2240 1-4 EEL = 340791.7480 VDWAALS = 217268.3913 EELEC = -2801233.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 86307.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526581.1606 EKtot = 532715.1415 EPtot = -2059296.3021 BOND = 22322.0030 ANGLE = 58689.0761 DIHED = 77327.7604 1-4 NB = 25655.4586 1-4 EEL = 341010.7223 VDWAALS = 215657.0713 EELEC = -2799958.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 86308.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526583.1688 EKtot = 532391.1326 EPtot = -2058974.3014 BOND = 22160.5004 ANGLE = 58612.7771 DIHED = 77392.6516 1-4 NB = 25678.0301 1-4 EEL = 340838.2060 VDWAALS = 217056.9079 EELEC = -2800713.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 86309.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526586.5938 EKtot = 533626.4937 EPtot = -2060213.0875 BOND = 21927.0394 ANGLE = 58661.1905 DIHED = 77626.4350 1-4 NB = 25769.7788 1-4 EEL = 341179.1425 VDWAALS = 217150.1259 EELEC = -2802526.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 86310.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526582.8868 EKtot = 533294.7925 EPtot = -2059877.6793 BOND = 22269.4757 ANGLE = 58785.8452 DIHED = 77239.6552 1-4 NB = 25599.5830 1-4 EEL = 340829.2849 VDWAALS = 216676.6035 EELEC = -2801278.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 86311.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526590.1163 EKtot = 533899.3284 EPtot = -2060489.4447 BOND = 22085.1311 ANGLE = 58602.6165 DIHED = 77271.0504 1-4 NB = 25691.4266 1-4 EEL = 341030.7185 VDWAALS = 216587.0477 EELEC = -2801757.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 86312.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526582.2123 EKtot = 532610.9027 EPtot = -2059193.1150 BOND = 21980.4779 ANGLE = 58563.1813 DIHED = 77320.6169 1-4 NB = 25752.7556 1-4 EEL = 341018.0382 VDWAALS = 216853.2705 EELEC = -2800681.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 86313.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526584.8643 EKtot = 533103.0222 EPtot = -2059687.8865 BOND = 22236.1369 ANGLE = 58443.9662 DIHED = 77449.6527 1-4 NB = 25483.1454 1-4 EEL = 340637.7000 VDWAALS = 216974.2948 EELEC = -2800912.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 86314.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526581.0315 EKtot = 532568.8121 EPtot = -2059149.8436 BOND = 22166.2271 ANGLE = 58458.7039 DIHED = 77359.5941 1-4 NB = 25665.7108 1-4 EEL = 341069.2633 VDWAALS = 216832.0047 EELEC = -2800701.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 86315.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526580.0426 EKtot = 533224.8949 EPtot = -2059804.9375 BOND = 22060.3353 ANGLE = 58448.0918 DIHED = 77192.8882 1-4 NB = 25650.1995 1-4 EEL = 340816.1638 VDWAALS = 217929.0968 EELEC = -2801901.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 86316.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526586.0827 EKtot = 533034.2300 EPtot = -2059620.3127 BOND = 21974.3265 ANGLE = 58656.6473 DIHED = 77206.4489 1-4 NB = 25580.8093 1-4 EEL = 340874.7178 VDWAALS = 217790.4808 EELEC = -2801703.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 86317.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526580.6508 EKtot = 533129.4656 EPtot = -2059710.1164 BOND = 21883.3552 ANGLE = 58303.5430 DIHED = 77352.5615 1-4 NB = 25647.5874 1-4 EEL = 340859.4705 VDWAALS = 217509.0175 EELEC = -2801265.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 86318.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526579.1125 EKtot = 532736.5472 EPtot = -2059315.6596 BOND = 22060.4064 ANGLE = 58163.0119 DIHED = 77365.8531 1-4 NB = 25642.4951 1-4 EEL = 340741.2751 VDWAALS = 218634.6998 EELEC = -2801923.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 86319.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526584.0771 EKtot = 532925.9726 EPtot = -2059510.0497 BOND = 22150.2844 ANGLE = 58317.9155 DIHED = 77272.8316 1-4 NB = 25691.9018 1-4 EEL = 341172.5153 VDWAALS = 216778.8070 EELEC = -2800894.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 86320.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526574.8342 EKtot = 532517.9157 EPtot = -2059092.7499 BOND = 21936.9061 ANGLE = 58452.6389 DIHED = 77364.5085 1-4 NB = 25716.7003 1-4 EEL = 341175.1815 VDWAALS = 216202.8294 EELEC = -2799941.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 86321.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526575.8297 EKtot = 533699.5532 EPtot = -2060275.3829 BOND = 22144.1214 ANGLE = 58124.6486 DIHED = 77025.4512 1-4 NB = 25650.8806 1-4 EEL = 341037.1166 VDWAALS = 217438.3103 EELEC = -2801695.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 86322.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526577.6443 EKtot = 532655.5548 EPtot = -2059233.1991 BOND = 21824.5165 ANGLE = 58387.9615 DIHED = 77177.3338 1-4 NB = 25591.5206 1-4 EEL = 341015.3765 VDWAALS = 216912.4712 EELEC = -2800142.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 86323.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526577.9197 EKtot = 532982.1291 EPtot = -2059560.0488 BOND = 22022.5583 ANGLE = 58230.0611 DIHED = 77360.7740 1-4 NB = 25643.4478 1-4 EEL = 341074.5186 VDWAALS = 218632.6833 EELEC = -2802524.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 86324.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526581.3003 EKtot = 532872.0160 EPtot = -2059453.3162 BOND = 21717.2270 ANGLE = 58289.3762 DIHED = 77098.3118 1-4 NB = 25847.4568 1-4 EEL = 341099.4032 VDWAALS = 217616.2489 EELEC = -2801121.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 86325.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526582.2851 EKtot = 532940.8480 EPtot = -2059523.1331 BOND = 22057.6982 ANGLE = 58035.9973 DIHED = 77379.1217 1-4 NB = 25558.4835 1-4 EEL = 341102.6649 VDWAALS = 216933.1747 EELEC = -2800590.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 86326.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526582.6072 EKtot = 534037.5493 EPtot = -2060620.1565 BOND = 21989.5443 ANGLE = 58010.4390 DIHED = 77376.9869 1-4 NB = 25701.4358 1-4 EEL = 340993.7099 VDWAALS = 215621.4415 EELEC = -2800313.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 86327.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526583.0599 EKtot = 532869.0421 EPtot = -2059452.1020 BOND = 21898.7997 ANGLE = 58221.6267 DIHED = 77303.9214 1-4 NB = 25680.1468 1-4 EEL = 341178.0960 VDWAALS = 217483.4499 EELEC = -2801218.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 86328.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526580.6053 EKtot = 533251.6508 EPtot = -2059832.2561 BOND = 21877.9351 ANGLE = 58207.4682 DIHED = 77266.6138 1-4 NB = 25724.4347 1-4 EEL = 341249.2259 VDWAALS = 217343.3214 EELEC = -2801501.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 86329.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526580.6377 EKtot = 533322.4322 EPtot = -2059903.0698 BOND = 21785.3947 ANGLE = 58030.4731 DIHED = 77338.0720 1-4 NB = 25760.0091 1-4 EEL = 341251.1686 VDWAALS = 215643.8650 EELEC = -2799712.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 86330.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526575.3760 EKtot = 532152.4709 EPtot = -2058727.8469 BOND = 21880.0438 ANGLE = 58379.0790 DIHED = 77316.7491 1-4 NB = 25729.6115 1-4 EEL = 341146.6547 VDWAALS = 216435.4409 EELEC = -2799615.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 86331.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526571.4235 EKtot = 532304.5025 EPtot = -2058875.9261 BOND = 21896.9396 ANGLE = 58531.4537 DIHED = 77316.0804 1-4 NB = 25740.2605 1-4 EEL = 341175.1626 VDWAALS = 215181.2582 EELEC = -2798717.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 86332.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526573.0324 EKtot = 533086.3485 EPtot = -2059659.3809 BOND = 22069.7862 ANGLE = 58583.4590 DIHED = 77194.7523 1-4 NB = 25536.2031 1-4 EEL = 340962.0694 VDWAALS = 217124.3955 EELEC = -2801130.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 86333.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526585.8569 EKtot = 533021.3500 EPtot = -2059607.2069 BOND = 21805.0620 ANGLE = 58320.5158 DIHED = 77251.9608 1-4 NB = 25599.9245 1-4 EEL = 341133.7213 VDWAALS = 216528.2207 EELEC = -2800246.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 86334.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526584.0101 EKtot = 533200.8987 EPtot = -2059784.9088 BOND = 21954.1514 ANGLE = 58263.7419 DIHED = 77308.3015 1-4 NB = 25608.3157 1-4 EEL = 340978.4813 VDWAALS = 217513.5857 EELEC = -2801411.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 86335.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526576.1010 EKtot = 532579.5939 EPtot = -2059155.6948 BOND = 22037.4693 ANGLE = 58334.7289 DIHED = 77332.3514 1-4 NB = 25653.9562 1-4 EEL = 340897.7349 VDWAALS = 216244.7721 EELEC = -2799656.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 86336.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526578.8267 EKtot = 532587.8693 EPtot = -2059166.6960 BOND = 22029.4182 ANGLE = 58356.1354 DIHED = 77369.5501 1-4 NB = 25810.2441 1-4 EEL = 341002.0337 VDWAALS = 217716.9540 EELEC = -2801451.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 86337.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526571.4581 EKtot = 532965.1791 EPtot = -2059536.6372 BOND = 22208.4242 ANGLE = 58425.5184 DIHED = 77297.1114 1-4 NB = 25583.4000 1-4 EEL = 340977.4220 VDWAALS = 216186.8377 EELEC = -2800215.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 86338.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526573.9711 EKtot = 532733.2939 EPtot = -2059307.2650 BOND = 22097.7435 ANGLE = 58583.1233 DIHED = 77415.5015 1-4 NB = 25664.0685 1-4 EEL = 341009.1939 VDWAALS = 217293.0094 EELEC = -2801369.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 86339.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526577.3837 EKtot = 533380.5842 EPtot = -2059957.9679 BOND = 22203.2161 ANGLE = 58342.3832 DIHED = 77486.6381 1-4 NB = 25538.6062 1-4 EEL = 340931.3444 VDWAALS = 218561.4856 EELEC = -2803021.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 86340.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526573.6033 EKtot = 532989.8750 EPtot = -2059563.4783 BOND = 22113.1934 ANGLE = 58601.2434 DIHED = 77242.5313 1-4 NB = 25652.4433 1-4 EEL = 341040.5171 VDWAALS = 217079.0480 EELEC = -2801292.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 86341.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526575.6671 EKtot = 533300.6672 EPtot = -2059876.3343 BOND = 21849.0311 ANGLE = 58720.0236 DIHED = 77498.5816 1-4 NB = 25667.1908 1-4 EEL = 341032.2310 VDWAALS = 217913.6685 EELEC = -2802557.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 86342.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526576.7972 EKtot = 533658.6738 EPtot = -2060235.4710 BOND = 22069.3544 ANGLE = 58441.1750 DIHED = 77329.6221 1-4 NB = 25626.9085 1-4 EEL = 341084.1975 VDWAALS = 218129.0437 EELEC = -2802915.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 86343.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526582.9549 EKtot = 533257.1510 EPtot = -2059840.1059 BOND = 22019.4523 ANGLE = 58227.0032 DIHED = 77438.5756 1-4 NB = 25708.0128 1-4 EEL = 340960.8545 VDWAALS = 217589.0571 EELEC = -2801783.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 86344.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526575.3725 EKtot = 532439.4417 EPtot = -2059014.8141 BOND = 22230.4838 ANGLE = 58505.4058 DIHED = 77222.1783 1-4 NB = 25704.6397 1-4 EEL = 341038.9023 VDWAALS = 216201.7681 EELEC = -2799918.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 86345.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526579.0758 EKtot = 533143.2278 EPtot = -2059722.3036 BOND = 22228.3235 ANGLE = 58538.4066 DIHED = 77508.9611 1-4 NB = 25569.7690 1-4 EEL = 341106.6111 VDWAALS = 216301.4134 EELEC = -2800975.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 86346.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526579.9791 EKtot = 532669.3788 EPtot = -2059249.3580 BOND = 22245.6152 ANGLE = 58699.9580 DIHED = 77509.2868 1-4 NB = 25624.9037 1-4 EEL = 341059.7615 VDWAALS = 216379.4371 EELEC = -2800768.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 86347.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526582.0715 EKtot = 533380.5140 EPtot = -2059962.5855 BOND = 21979.2007 ANGLE = 58843.2220 DIHED = 77401.7511 1-4 NB = 25755.4623 1-4 EEL = 340833.8764 VDWAALS = 216561.5541 EELEC = -2801337.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 86348.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526573.2979 EKtot = 532677.1316 EPtot = -2059250.4295 BOND = 21977.7300 ANGLE = 58833.8874 DIHED = 77506.6279 1-4 NB = 25691.7461 1-4 EEL = 340744.6584 VDWAALS = 216367.3157 EELEC = -2800372.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 86349.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526575.5046 EKtot = 532914.1591 EPtot = -2059489.6637 BOND = 21950.0374 ANGLE = 58900.7065 DIHED = 77498.3452 1-4 NB = 25692.9818 1-4 EEL = 341038.9071 VDWAALS = 217161.5349 EELEC = -2801732.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 86350.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526574.3754 EKtot = 532322.4219 EPtot = -2058896.7973 BOND = 22133.0861 ANGLE = 58490.6785 DIHED = 77494.5653 1-4 NB = 25574.6480 1-4 EEL = 340990.1749 VDWAALS = 217863.7066 EELEC = -2801443.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 86351.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526572.8553 EKtot = 532113.9429 EPtot = -2058686.7981 BOND = 22097.2939 ANGLE = 58350.7836 DIHED = 77496.9793 1-4 NB = 25648.1002 1-4 EEL = 340835.3784 VDWAALS = 217610.0507 EELEC = -2800725.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 86352.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526574.4672 EKtot = 533747.7746 EPtot = -2060322.2418 BOND = 21998.3763 ANGLE = 58343.0701 DIHED = 77522.2863 1-4 NB = 25600.6398 1-4 EEL = 341335.8993 VDWAALS = 217499.6943 EELEC = -2802622.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 86353.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526579.0660 EKtot = 533657.1333 EPtot = -2060236.1993 BOND = 22081.7501 ANGLE = 58633.2295 DIHED = 77518.9389 1-4 NB = 25602.1526 1-4 EEL = 340869.7255 VDWAALS = 217822.6445 EELEC = -2802764.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 86354.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526581.2229 EKtot = 532835.0026 EPtot = -2059416.2255 BOND = 22139.1433 ANGLE = 58525.4693 DIHED = 77352.2246 1-4 NB = 25790.1331 1-4 EEL = 340899.9667 VDWAALS = 216121.3722 EELEC = -2800244.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 86355.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526574.9150 EKtot = 533537.6501 EPtot = -2060112.5651 BOND = 21953.8635 ANGLE = 58591.4164 DIHED = 77298.6695 1-4 NB = 25780.1309 1-4 EEL = 341162.1974 VDWAALS = 218318.1541 EELEC = -2803216.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 86356.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526580.0402 EKtot = 533292.4948 EPtot = -2059872.5350 BOND = 22077.5614 ANGLE = 58488.4714 DIHED = 77422.0867 1-4 NB = 25621.0630 1-4 EEL = 340932.0857 VDWAALS = 218286.1660 EELEC = -2802699.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 86357.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526574.9294 EKtot = 532206.0704 EPtot = -2058780.9998 BOND = 22079.2152 ANGLE = 58699.4925 DIHED = 77389.7816 1-4 NB = 25678.1270 1-4 EEL = 340912.8822 VDWAALS = 217054.6269 EELEC = -2800595.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 86358.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526573.3072 EKtot = 532624.9258 EPtot = -2059198.2330 BOND = 22169.1937 ANGLE = 58583.3208 DIHED = 77394.8803 1-4 NB = 25723.9652 1-4 EEL = 340788.9444 VDWAALS = 218881.0847 EELEC = -2802739.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 86359.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526581.4898 EKtot = 533935.0926 EPtot = -2060516.5824 BOND = 22103.0254 ANGLE = 58447.6404 DIHED = 77521.3259 1-4 NB = 25692.5571 1-4 EEL = 340802.2402 VDWAALS = 218572.0744 EELEC = -2803655.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 86360.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526577.4240 EKtot = 532898.4972 EPtot = -2059475.9212 BOND = 21953.7193 ANGLE = 58767.2377 DIHED = 77511.8808 1-4 NB = 25692.0492 1-4 EEL = 341064.5019 VDWAALS = 217619.0468 EELEC = -2802084.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 86361.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526579.3296 EKtot = 533182.3456 EPtot = -2059761.6752 BOND = 21862.0008 ANGLE = 58643.2522 DIHED = 77316.9087 1-4 NB = 25674.5013 1-4 EEL = 340687.6967 VDWAALS = 215828.1398 EELEC = -2799774.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 86362.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526580.3055 EKtot = 533187.7247 EPtot = -2059768.0302 BOND = 22000.6541 ANGLE = 58477.9293 DIHED = 77288.1865 1-4 NB = 25656.9658 1-4 EEL = 340920.9877 VDWAALS = 216157.2433 EELEC = -2800269.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 86363.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526579.0620 EKtot = 532603.6749 EPtot = -2059182.7369 BOND = 21948.0103 ANGLE = 58615.6094 DIHED = 77569.9667 1-4 NB = 25674.3026 1-4 EEL = 341115.2209 VDWAALS = 218222.4820 EELEC = -2802328.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 86364.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526578.6913 EKtot = 532672.6349 EPtot = -2059251.3262 BOND = 21979.5329 ANGLE = 58540.2372 DIHED = 77296.3435 1-4 NB = 25542.6186 1-4 EEL = 340753.1306 VDWAALS = 217431.6989 EELEC = -2800794.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 86365.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526581.6471 EKtot = 533463.9999 EPtot = -2060045.6470 BOND = 22131.6874 ANGLE = 58723.7980 DIHED = 77225.6512 1-4 NB = 25531.8290 1-4 EEL = 340761.0144 VDWAALS = 218262.0701 EELEC = -2802681.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 86366.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526576.2279 EKtot = 533393.8186 EPtot = -2059970.0465 BOND = 21879.1464 ANGLE = 58748.4347 DIHED = 77310.1006 1-4 NB = 25691.8483 1-4 EEL = 340791.7162 VDWAALS = 217278.6221 EELEC = -2801669.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 86367.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526578.3025 EKtot = 532853.9007 EPtot = -2059432.2032 BOND = 22080.0497 ANGLE = 58257.6585 DIHED = 77535.3451 1-4 NB = 25636.9760 1-4 EEL = 340728.6180 VDWAALS = 216751.0622 EELEC = -2800421.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 86368.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526571.6963 EKtot = 532701.7248 EPtot = -2059273.4211 BOND = 22016.8482 ANGLE = 58554.1876 DIHED = 77538.5184 1-4 NB = 25726.9688 1-4 EEL = 340699.6154 VDWAALS = 217481.9756 EELEC = -2801291.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 86369.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526577.7330 EKtot = 533887.6211 EPtot = -2060465.3541 BOND = 21965.8108 ANGLE = 58319.9492 DIHED = 77513.5942 1-4 NB = 25752.5846 1-4 EEL = 340734.6433 VDWAALS = 218115.6849 EELEC = -2802867.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 86370.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526574.0778 EKtot = 533373.2108 EPtot = -2059947.2886 BOND = 21937.1791 ANGLE = 58492.7533 DIHED = 77539.2621 1-4 NB = 25606.4615 1-4 EEL = 340796.9113 VDWAALS = 217822.5954 EELEC = -2802142.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 86371.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526583.9605 EKtot = 533309.8455 EPtot = -2059893.8060 BOND = 21743.7763 ANGLE = 58491.6684 DIHED = 77625.3553 1-4 NB = 25627.5756 1-4 EEL = 340668.1035 VDWAALS = 217214.8924 EELEC = -2801265.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 86372.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526577.2092 EKtot = 533592.2341 EPtot = -2060169.4433 BOND = 22047.9074 ANGLE = 58235.1501 DIHED = 77361.7494 1-4 NB = 25647.2321 1-4 EEL = 340838.8211 VDWAALS = 217195.5790 EELEC = -2801495.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 86373.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526575.4104 EKtot = 533180.7052 EPtot = -2059756.1155 BOND = 22257.3486 ANGLE = 58340.8050 DIHED = 77300.9051 1-4 NB = 25842.1007 1-4 EEL = 340896.5305 VDWAALS = 218808.9815 EELEC = -2803202.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 86374.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526580.8856 EKtot = 532905.6481 EPtot = -2059486.5337 BOND = 21888.6781 ANGLE = 58789.1264 DIHED = 77400.2738 1-4 NB = 25829.5396 1-4 EEL = 340896.7720 VDWAALS = 217379.9861 EELEC = -2801670.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 86375.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526580.2523 EKtot = 533076.1636 EPtot = -2059656.4159 BOND = 21775.4546 ANGLE = 58420.4835 DIHED = 77369.8093 1-4 NB = 25829.5972 1-4 EEL = 341184.1981 VDWAALS = 216844.4024 EELEC = -2801080.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 86376.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526584.4454 EKtot = 533365.5349 EPtot = -2059949.9802 BOND = 21972.0553 ANGLE = 58541.6763 DIHED = 77385.9841 1-4 NB = 25670.6789 1-4 EEL = 341034.7817 VDWAALS = 215897.3229 EELEC = -2800452.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 86377.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526576.3023 EKtot = 532672.9592 EPtot = -2059249.2615 BOND = 22277.4734 ANGLE = 58555.5102 DIHED = 77354.6877 1-4 NB = 25672.6916 1-4 EEL = 340656.0206 VDWAALS = 216791.3688 EELEC = -2800557.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 86378.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526577.0084 EKtot = 532891.1374 EPtot = -2059468.1458 BOND = 22091.7362 ANGLE = 58872.7844 DIHED = 77229.0771 1-4 NB = 25553.4431 1-4 EEL = 340806.5265 VDWAALS = 217528.4377 EELEC = -2801550.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 86379.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526576.0159 EKtot = 533461.5144 EPtot = -2060037.5303 BOND = 22054.1500 ANGLE = 58606.6246 DIHED = 77470.2436 1-4 NB = 25770.4638 1-4 EEL = 341390.4183 VDWAALS = 216911.3789 EELEC = -2802240.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 86380.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526577.8197 EKtot = 533191.3573 EPtot = -2059769.1770 BOND = 21934.2155 ANGLE = 58457.8217 DIHED = 77376.8311 1-4 NB = 25680.4285 1-4 EEL = 340779.4960 VDWAALS = 217370.0458 EELEC = -2801368.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 86381.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526567.6330 EKtot = 533066.1226 EPtot = -2059633.7556 BOND = 22133.1022 ANGLE = 58593.8457 DIHED = 77489.4836 1-4 NB = 25726.0123 1-4 EEL = 340913.4450 VDWAALS = 217015.1259 EELEC = -2801504.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 86382.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526567.8193 EKtot = 532354.9850 EPtot = -2058922.8043 BOND = 22139.7920 ANGLE = 58811.2460 DIHED = 77369.8111 1-4 NB = 25595.9212 1-4 EEL = 340733.1598 VDWAALS = 216728.6900 EELEC = -2800301.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 86383.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526576.0507 EKtot = 532757.8904 EPtot = -2059333.9411 BOND = 22086.0194 ANGLE = 58723.4338 DIHED = 77671.7214 1-4 NB = 25591.8995 1-4 EEL = 340693.1769 VDWAALS = 218251.6886 EELEC = -2802351.8808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 86384.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526582.3376 EKtot = 533288.5892 EPtot = -2059870.9268 BOND = 21907.7101 ANGLE = 58157.0248 DIHED = 77489.6794 1-4 NB = 25892.2858 1-4 EEL = 340989.5687 VDWAALS = 218270.9527 EELEC = -2802578.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 86385.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526581.9081 EKtot = 533069.0595 EPtot = -2059650.9676 BOND = 21946.7611 ANGLE = 58289.7326 DIHED = 77358.4484 1-4 NB = 25715.0747 1-4 EEL = 341105.5796 VDWAALS = 216948.9582 EELEC = -2801015.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 86386.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526578.2938 EKtot = 534086.1997 EPtot = -2060664.4935 BOND = 21937.0886 ANGLE = 58487.1436 DIHED = 77243.2584 1-4 NB = 25608.3282 1-4 EEL = 340799.6921 VDWAALS = 216563.0857 EELEC = -2801303.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 86387.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526578.8268 EKtot = 533280.1849 EPtot = -2059859.0118 BOND = 21873.0765 ANGLE = 58684.6835 DIHED = 77417.0942 1-4 NB = 25628.7628 1-4 EEL = 341102.0853 VDWAALS = 217088.6879 EELEC = -2801653.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 86388.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526580.1673 EKtot = 533586.6083 EPtot = -2060166.7757 BOND = 21969.7167 ANGLE = 58610.2430 DIHED = 77501.9159 1-4 NB = 25625.3315 1-4 EEL = 340527.0283 VDWAALS = 217371.0760 EELEC = -2801772.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 86389.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526579.6755 EKtot = 533562.2584 EPtot = -2060141.9339 BOND = 21944.8018 ANGLE = 58361.3285 DIHED = 77599.1243 1-4 NB = 25732.1583 1-4 EEL = 341005.1314 VDWAALS = 217325.6632 EELEC = -2802110.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 86390.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526574.6410 EKtot = 533043.0183 EPtot = -2059617.6593 BOND = 21873.6877 ANGLE = 58678.4264 DIHED = 77453.4381 1-4 NB = 25736.1228 1-4 EEL = 340852.0561 VDWAALS = 217788.5438 EELEC = -2801999.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 86391.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526573.7943 EKtot = 532518.5359 EPtot = -2059092.3302 BOND = 22062.1468 ANGLE = 58583.4910 DIHED = 77518.8634 1-4 NB = 25665.4245 1-4 EEL = 340919.6832 VDWAALS = 218716.7756 EELEC = -2802558.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 86392.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526578.8027 EKtot = 533568.6175 EPtot = -2060147.4203 BOND = 22198.6315 ANGLE = 58349.3553 DIHED = 77363.9216 1-4 NB = 25630.1882 1-4 EEL = 340965.1612 VDWAALS = 217737.7955 EELEC = -2802392.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 86393.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526576.7904 EKtot = 533876.1973 EPtot = -2060452.9877 BOND = 22084.2790 ANGLE = 58476.0651 DIHED = 77415.9228 1-4 NB = 25607.4327 1-4 EEL = 340940.3618 VDWAALS = 216306.8219 EELEC = -2801283.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 86394.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526580.2166 EKtot = 533062.8029 EPtot = -2059643.0195 BOND = 22167.1062 ANGLE = 58661.8110 DIHED = 77448.2217 1-4 NB = 25710.9074 1-4 EEL = 340982.6851 VDWAALS = 218179.2743 EELEC = -2802793.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 86395.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526575.4974 EKtot = 533027.0681 EPtot = -2059602.5655 BOND = 22042.0807 ANGLE = 58735.5446 DIHED = 77282.0495 1-4 NB = 25566.5329 1-4 EEL = 340727.0334 VDWAALS = 217485.8640 EELEC = -2801441.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 86396.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526576.6442 EKtot = 532485.6450 EPtot = -2059062.2892 BOND = 22067.5105 ANGLE = 58446.8891 DIHED = 77277.6492 1-4 NB = 25649.6736 1-4 EEL = 340910.3599 VDWAALS = 217395.4292 EELEC = -2800809.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 86397.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526579.1728 EKtot = 533050.1217 EPtot = -2059629.2944 BOND = 22327.5650 ANGLE = 58497.9615 DIHED = 77232.3319 1-4 NB = 25554.6744 1-4 EEL = 340775.4650 VDWAALS = 217435.7806 EELEC = -2801453.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 86398.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526583.4759 EKtot = 532479.6194 EPtot = -2059063.0952 BOND = 22038.8772 ANGLE = 58416.0981 DIHED = 77501.4067 1-4 NB = 25748.8905 1-4 EEL = 341001.4420 VDWAALS = 216885.7900 EELEC = -2800655.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 86399.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526580.0558 EKtot = 532921.1910 EPtot = -2059501.2468 BOND = 22148.5842 ANGLE = 58628.7040 DIHED = 77353.7331 1-4 NB = 25743.5511 1-4 EEL = 341291.8741 VDWAALS = 216851.2318 EELEC = -2801518.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 86400.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526583.2786 EKtot = 533748.8330 EPtot = -2060332.1116 BOND = 21976.2815 ANGLE = 58377.6856 DIHED = 77616.5581 1-4 NB = 25656.0808 1-4 EEL = 341026.9179 VDWAALS = 216243.0656 EELEC = -2801228.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 86401.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526576.8315 EKtot = 533342.0735 EPtot = -2059918.9049 BOND = 22169.7192 ANGLE = 58641.4268 DIHED = 77504.1687 1-4 NB = 25776.7084 1-4 EEL = 340865.0000 VDWAALS = 217936.5342 EELEC = -2802812.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 86402.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526579.2521 EKtot = 533885.6254 EPtot = -2060464.8776 BOND = 22069.3180 ANGLE = 58354.0418 DIHED = 77440.7656 1-4 NB = 25581.9128 1-4 EEL = 340873.9537 VDWAALS = 217224.2377 EELEC = -2802009.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 86403.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526580.1546 EKtot = 532433.6970 EPtot = -2059013.8516 BOND = 22074.3715 ANGLE = 58392.3840 DIHED = 77459.6996 1-4 NB = 25573.4668 1-4 EEL = 340837.2975 VDWAALS = 216452.0409 EELEC = -2799803.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 86404.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526581.7975 EKtot = 533029.8726 EPtot = -2059611.6701 BOND = 21832.4386 ANGLE = 58486.7563 DIHED = 77479.2225 1-4 NB = 25731.3719 1-4 EEL = 340837.1841 VDWAALS = 216744.1423 EELEC = -2800722.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 86405.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526574.7098 EKtot = 533036.8794 EPtot = -2059611.5892 BOND = 22114.9187 ANGLE = 58895.6903 DIHED = 77466.3195 1-4 NB = 25584.8864 1-4 EEL = 340873.3817 VDWAALS = 218082.5792 EELEC = -2802629.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 86406.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526578.1301 EKtot = 532497.4799 EPtot = -2059075.6100 BOND = 21987.4555 ANGLE = 58394.0714 DIHED = 77498.4510 1-4 NB = 25743.7850 1-4 EEL = 340876.6467 VDWAALS = 217233.9284 EELEC = -2800809.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 86407.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526578.3397 EKtot = 533766.9673 EPtot = -2060345.3069 BOND = 22080.6252 ANGLE = 58385.6257 DIHED = 77282.4068 1-4 NB = 25531.5649 1-4 EEL = 340846.5586 VDWAALS = 217488.2225 EELEC = -2801960.3107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 86408.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526570.8492 EKtot = 533043.9477 EPtot = -2059614.7970 BOND = 22286.3521 ANGLE = 58617.2587 DIHED = 77353.3272 1-4 NB = 25630.0724 1-4 EEL = 340972.5719 VDWAALS = 217063.9765 EELEC = -2801538.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 86409.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526580.0460 EKtot = 533619.3559 EPtot = -2060199.4019 BOND = 22328.1733 ANGLE = 58468.7712 DIHED = 77372.6253 1-4 NB = 25573.1962 1-4 EEL = 340880.5852 VDWAALS = 216758.7683 EELEC = -2801581.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 86410.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526574.5487 EKtot = 532278.6064 EPtot = -2058853.1551 BOND = 22000.9630 ANGLE = 58515.3209 DIHED = 77495.9237 1-4 NB = 25688.8137 1-4 EEL = 341086.1159 VDWAALS = 216825.1695 EELEC = -2800465.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 86411.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526571.7518 EKtot = 533230.2475 EPtot = -2059801.9993 BOND = 21896.5870 ANGLE = 58595.2690 DIHED = 77296.2767 1-4 NB = 25742.1964 1-4 EEL = 340992.7298 VDWAALS = 217430.4532 EELEC = -2801755.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 86412.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526572.1403 EKtot = 533295.5396 EPtot = -2059867.6799 BOND = 22303.2485 ANGLE = 58587.4441 DIHED = 77307.2617 1-4 NB = 25603.0673 1-4 EEL = 341029.0715 VDWAALS = 216683.1683 EELEC = -2801380.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 86413.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526580.6093 EKtot = 533042.3976 EPtot = -2059623.0069 BOND = 22133.0313 ANGLE = 58363.1454 DIHED = 77441.9792 1-4 NB = 25764.8044 1-4 EEL = 341070.4123 VDWAALS = 217283.7221 EELEC = -2801680.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 86414.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526581.3115 EKtot = 533220.2445 EPtot = -2059801.5560 BOND = 22158.4582 ANGLE = 58524.5869 DIHED = 77382.9715 1-4 NB = 25575.3686 1-4 EEL = 341033.5680 VDWAALS = 217004.3288 EELEC = -2801480.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 86415.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526579.9160 EKtot = 533011.7941 EPtot = -2059591.7101 BOND = 22026.8797 ANGLE = 58483.2260 DIHED = 77218.1225 1-4 NB = 25776.4518 1-4 EEL = 341442.0402 VDWAALS = 217029.5850 EELEC = -2801568.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 86416.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526574.9684 EKtot = 532414.5227 EPtot = -2058989.4911 BOND = 21990.0798 ANGLE = 58670.7722 DIHED = 77343.9030 1-4 NB = 25656.2999 1-4 EEL = 341556.3720 VDWAALS = 216338.6190 EELEC = -2800545.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 86417.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526580.4304 EKtot = 532985.4090 EPtot = -2059565.8394 BOND = 22107.5669 ANGLE = 58446.6763 DIHED = 77318.6570 1-4 NB = 25854.4037 1-4 EEL = 341065.7459 VDWAALS = 217024.0409 EELEC = -2801382.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 86418.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526579.6884 EKtot = 533307.0916 EPtot = -2059886.7800 BOND = 21956.2193 ANGLE = 58452.4588 DIHED = 77455.1716 1-4 NB = 25637.7977 1-4 EEL = 341162.5993 VDWAALS = 217528.0031 EELEC = -2802079.0300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 86419.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526579.7984 EKtot = 533827.6125 EPtot = -2060407.4109 BOND = 22185.0603 ANGLE = 58454.4322 DIHED = 77300.3453 1-4 NB = 25585.9667 1-4 EEL = 340989.4015 VDWAALS = 217974.4992 EELEC = -2802897.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 86420.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526580.6740 EKtot = 533156.0548 EPtot = -2059736.7288 BOND = 22121.4569 ANGLE = 58340.5499 DIHED = 77510.9928 1-4 NB = 25616.2655 1-4 EEL = 341158.9710 VDWAALS = 216288.6764 EELEC = -2800773.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 86421.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526580.8596 EKtot = 533168.1341 EPtot = -2059748.9937 BOND = 22113.9452 ANGLE = 58743.6070 DIHED = 77267.4481 1-4 NB = 25617.6137 1-4 EEL = 340793.7484 VDWAALS = 216881.3170 EELEC = -2801166.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 86422.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526584.4668 EKtot = 533160.3694 EPtot = -2059744.8363 BOND = 22000.0665 ANGLE = 58597.4190 DIHED = 77582.7013 1-4 NB = 25530.7818 1-4 EEL = 340910.8082 VDWAALS = 217756.0908 EELEC = -2802122.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 86423.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526572.2475 EKtot = 532566.0906 EPtot = -2059138.3381 BOND = 22110.3329 ANGLE = 58378.2746 DIHED = 77379.5931 1-4 NB = 25839.5162 1-4 EEL = 341289.0926 VDWAALS = 217542.8452 EELEC = -2801677.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 86424.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526576.7581 EKtot = 532601.3506 EPtot = -2059178.1088 BOND = 21982.1803 ANGLE = 58450.0761 DIHED = 77339.3347 1-4 NB = 25904.9896 1-4 EEL = 341387.6696 VDWAALS = 216760.6215 EELEC = -2801002.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 86425.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526577.0861 EKtot = 533287.7415 EPtot = -2059864.8277 BOND = 21951.8601 ANGLE = 58611.5111 DIHED = 77494.5127 1-4 NB = 25842.1728 1-4 EEL = 341269.4574 VDWAALS = 216203.4913 EELEC = -2801237.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 86426.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526573.7029 EKtot = 532957.9859 EPtot = -2059531.6888 BOND = 22104.5966 ANGLE = 58565.6493 DIHED = 77436.3336 1-4 NB = 25672.0975 1-4 EEL = 341260.4084 VDWAALS = 217803.4625 EELEC = -2802374.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 86427.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526577.1000 EKtot = 532713.6068 EPtot = -2059290.7068 BOND = 22168.7073 ANGLE = 58570.1171 DIHED = 77331.0065 1-4 NB = 25790.4681 1-4 EEL = 341140.9542 VDWAALS = 217325.3790 EELEC = -2801617.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 86428.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526578.2852 EKtot = 533709.5430 EPtot = -2060287.8282 BOND = 21919.0026 ANGLE = 58583.7985 DIHED = 77574.7863 1-4 NB = 25644.3832 1-4 EEL = 340878.5759 VDWAALS = 217246.0574 EELEC = -2802134.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 86429.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526572.4674 EKtot = 533127.8015 EPtot = -2059700.2690 BOND = 21913.9641 ANGLE = 59000.9511 DIHED = 77442.0101 1-4 NB = 25657.3113 1-4 EEL = 340948.0635 VDWAALS = 217211.8774 EELEC = -2801874.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 86430.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526579.1072 EKtot = 533289.9838 EPtot = -2059869.0910 BOND = 22010.1299 ANGLE = 58725.9937 DIHED = 77354.3243 1-4 NB = 25589.0180 1-4 EEL = 341178.8796 VDWAALS = 216792.2274 EELEC = -2801519.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 86431.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526576.6645 EKtot = 533017.1919 EPtot = -2059593.8564 BOND = 22203.6811 ANGLE = 58461.5222 DIHED = 77435.7662 1-4 NB = 25647.5027 1-4 EEL = 340927.6440 VDWAALS = 218569.8831 EELEC = -2802839.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 86432.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526575.5107 EKtot = 532906.8030 EPtot = -2059482.3138 BOND = 21813.8461 ANGLE = 58648.4599 DIHED = 77630.3306 1-4 NB = 25846.1833 1-4 EEL = 341158.9724 VDWAALS = 216202.7262 EELEC = -2800782.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 86433.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526579.4422 EKtot = 533431.2632 EPtot = -2060010.7054 BOND = 22261.8933 ANGLE = 58509.3231 DIHED = 77474.3349 1-4 NB = 25706.1674 1-4 EEL = 340878.1764 VDWAALS = 217191.6580 EELEC = -2802032.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 86434.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526580.4103 EKtot = 533456.5541 EPtot = -2060036.9644 BOND = 21998.5387 ANGLE = 58441.6991 DIHED = 77446.4903 1-4 NB = 25719.2836 1-4 EEL = 341175.7792 VDWAALS = 217873.3985 EELEC = -2802692.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 86435.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526581.7724 EKtot = 533361.1320 EPtot = -2059942.9044 BOND = 22096.5080 ANGLE = 58499.2678 DIHED = 77503.0653 1-4 NB = 25681.4293 1-4 EEL = 340948.3565 VDWAALS = 218001.2629 EELEC = -2802672.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 86436.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526579.7678 EKtot = 533322.6199 EPtot = -2059902.3877 BOND = 22288.7901 ANGLE = 58451.9145 DIHED = 77165.8277 1-4 NB = 25721.6063 1-4 EEL = 341089.9208 VDWAALS = 217676.7437 EELEC = -2802297.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 86437.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526573.0466 EKtot = 532546.3192 EPtot = -2059119.3658 BOND = 22263.8804 ANGLE = 58794.5321 DIHED = 77462.7472 1-4 NB = 25717.9744 1-4 EEL = 340812.9987 VDWAALS = 217442.0561 EELEC = -2801613.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 86438.000 TEMP(K) = 349.40 PRESS = 0.0 Etot = -1526578.8255 EKtot = 534488.2634 EPtot = -2061067.0889 BOND = 21933.9482 ANGLE = 58505.9915 DIHED = 77458.9216 1-4 NB = 25700.5178 1-4 EEL = 340797.7871 VDWAALS = 217131.3845 EELEC = -2802595.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 86439.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526582.2549 EKtot = 532801.2304 EPtot = -2059383.4853 BOND = 21980.7449 ANGLE = 58402.5450 DIHED = 77450.0739 1-4 NB = 25747.9010 1-4 EEL = 340889.3607 VDWAALS = 217103.6965 EELEC = -2800957.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 86440.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526581.2962 EKtot = 533436.4687 EPtot = -2060017.7649 BOND = 22206.6070 ANGLE = 58323.0844 DIHED = 77423.2757 1-4 NB = 25546.2894 1-4 EEL = 341122.5518 VDWAALS = 216906.7392 EELEC = -2801546.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 86441.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526576.8509 EKtot = 532510.5869 EPtot = -2059087.4378 BOND = 22074.4828 ANGLE = 58868.5288 DIHED = 77382.0230 1-4 NB = 25845.1998 1-4 EEL = 340718.4516 VDWAALS = 218269.5029 EELEC = -2802245.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 86442.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526580.0321 EKtot = 532878.5429 EPtot = -2059458.5750 BOND = 21914.2136 ANGLE = 58693.0424 DIHED = 77417.7214 1-4 NB = 25769.5061 1-4 EEL = 341116.7109 VDWAALS = 215924.7094 EELEC = -2800294.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 86443.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526577.9300 EKtot = 532849.9286 EPtot = -2059427.8586 BOND = 21954.8997 ANGLE = 59087.0793 DIHED = 77284.2110 1-4 NB = 25814.3305 1-4 EEL = 341081.4890 VDWAALS = 217705.1558 EELEC = -2802355.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 86444.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526576.9736 EKtot = 532917.4853 EPtot = -2059494.4589 BOND = 22128.6237 ANGLE = 58858.9260 DIHED = 77498.4210 1-4 NB = 25685.9070 1-4 EEL = 340731.1478 VDWAALS = 217359.6392 EELEC = -2801757.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 86445.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526573.8501 EKtot = 533198.1204 EPtot = -2059771.9705 BOND = 22016.2445 ANGLE = 58756.9424 DIHED = 77213.9447 1-4 NB = 25754.0723 1-4 EEL = 341065.8929 VDWAALS = 217072.2037 EELEC = -2801651.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 86446.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526578.4972 EKtot = 533669.5145 EPtot = -2060248.0117 BOND = 22060.3747 ANGLE = 58739.3848 DIHED = 77360.6768 1-4 NB = 25633.5940 1-4 EEL = 340743.3561 VDWAALS = 217788.2916 EELEC = -2802573.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 86447.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526578.8675 EKtot = 532986.2175 EPtot = -2059565.0850 BOND = 22094.0676 ANGLE = 58767.8719 DIHED = 77402.2936 1-4 NB = 25705.8788 1-4 EEL = 340870.3470 VDWAALS = 216698.3996 EELEC = -2801103.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 86448.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526578.4998 EKtot = 532849.9884 EPtot = -2059428.4882 BOND = 22220.4909 ANGLE = 58408.6610 DIHED = 77527.6739 1-4 NB = 25740.7480 1-4 EEL = 341107.1654 VDWAALS = 217440.7781 EELEC = -2801874.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 86449.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526580.3566 EKtot = 533684.5596 EPtot = -2060264.9163 BOND = 22137.6338 ANGLE = 58760.0643 DIHED = 77331.6307 1-4 NB = 25519.1663 1-4 EEL = 340633.0547 VDWAALS = 217248.4055 EELEC = -2801894.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 86450.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526582.2162 EKtot = 533794.7876 EPtot = -2060377.0038 BOND = 21859.6034 ANGLE = 58494.5592 DIHED = 77295.2968 1-4 NB = 25601.3517 1-4 EEL = 341151.3961 VDWAALS = 218516.9618 EELEC = -2803296.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 86451.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526579.1550 EKtot = 532555.9157 EPtot = -2059135.0707 BOND = 22194.3717 ANGLE = 58255.0153 DIHED = 77407.7596 1-4 NB = 25681.1531 1-4 EEL = 341215.5399 VDWAALS = 216178.2314 EELEC = -2800067.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 86452.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526574.9342 EKtot = 533199.0728 EPtot = -2059774.0070 BOND = 22160.1636 ANGLE = 58471.1804 DIHED = 77384.1105 1-4 NB = 25561.7722 1-4 EEL = 341088.5413 VDWAALS = 217126.8697 EELEC = -2801566.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 86453.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526580.4454 EKtot = 533523.4448 EPtot = -2060103.8902 BOND = 22046.6831 ANGLE = 58024.6682 DIHED = 77187.7987 1-4 NB = 25691.2980 1-4 EEL = 341319.2347 VDWAALS = 217280.1307 EELEC = -2801653.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 86454.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526572.5543 EKtot = 532778.5915 EPtot = -2059351.1458 BOND = 22186.1637 ANGLE = 58409.7583 DIHED = 77409.5579 1-4 NB = 25621.7605 1-4 EEL = 340898.6220 VDWAALS = 216693.6763 EELEC = -2800570.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 86455.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526577.0831 EKtot = 531885.8760 EPtot = -2058462.9591 BOND = 21874.6469 ANGLE = 58508.0673 DIHED = 77357.5202 1-4 NB = 25709.2278 1-4 EEL = 340976.2905 VDWAALS = 216790.0363 EELEC = -2799678.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 86456.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526572.1328 EKtot = 532663.5649 EPtot = -2059235.6977 BOND = 22347.6119 ANGLE = 58240.1646 DIHED = 77160.8691 1-4 NB = 25561.1163 1-4 EEL = 340756.5908 VDWAALS = 217125.1419 EELEC = -2800427.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 86457.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526572.4871 EKtot = 532229.5020 EPtot = -2058801.9891 BOND = 22143.8401 ANGLE = 58323.4815 DIHED = 77403.7103 1-4 NB = 25680.3116 1-4 EEL = 341008.1016 VDWAALS = 217271.9202 EELEC = -2800633.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 86458.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526570.5083 EKtot = 532112.8321 EPtot = -2058683.3404 BOND = 21741.9086 ANGLE = 58605.7133 DIHED = 77404.4782 1-4 NB = 25704.3771 1-4 EEL = 340956.5924 VDWAALS = 215765.4318 EELEC = -2798861.8417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 86459.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526573.2305 EKtot = 534063.7319 EPtot = -2060636.9624 BOND = 21812.1701 ANGLE = 58188.7097 DIHED = 77338.0988 1-4 NB = 25761.3710 1-4 EEL = 341046.7163 VDWAALS = 217277.2184 EELEC = -2802061.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 86460.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526574.7126 EKtot = 533303.2833 EPtot = -2059877.9959 BOND = 21938.7054 ANGLE = 58315.0726 DIHED = 77434.8019 1-4 NB = 25684.6374 1-4 EEL = 340989.2161 VDWAALS = 216445.6616 EELEC = -2800686.0909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 86461.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526574.8561 EKtot = 532611.6881 EPtot = -2059186.5443 BOND = 22044.5717 ANGLE = 58325.4418 DIHED = 77472.7547 1-4 NB = 25618.0638 1-4 EEL = 340879.3355 VDWAALS = 217264.5781 EELEC = -2800791.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 86462.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526576.7466 EKtot = 532705.3162 EPtot = -2059282.0628 BOND = 21955.3261 ANGLE = 58303.7029 DIHED = 77270.3428 1-4 NB = 25629.5804 1-4 EEL = 341047.2028 VDWAALS = 217318.7168 EELEC = -2800806.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 86463.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526571.6808 EKtot = 533818.3360 EPtot = -2060390.0168 BOND = 22034.8325 ANGLE = 58382.6459 DIHED = 77468.1581 1-4 NB = 25604.9268 1-4 EEL = 340682.7435 VDWAALS = 217565.1528 EELEC = -2802128.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 86464.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526575.7091 EKtot = 534027.1832 EPtot = -2060602.8923 BOND = 22066.9273 ANGLE = 58151.5995 DIHED = 77260.0269 1-4 NB = 25686.9095 1-4 EEL = 340840.6220 VDWAALS = 217002.8845 EELEC = -2801611.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 86465.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526577.7441 EKtot = 533170.5594 EPtot = -2059748.3035 BOND = 22104.3063 ANGLE = 58264.9685 DIHED = 77360.2174 1-4 NB = 25540.2055 1-4 EEL = 340928.4486 VDWAALS = 216567.1102 EELEC = -2800513.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 86466.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526574.6034 EKtot = 533100.4049 EPtot = -2059675.0084 BOND = 22039.3141 ANGLE = 58383.4330 DIHED = 77197.8657 1-4 NB = 25670.7563 1-4 EEL = 340801.3745 VDWAALS = 217405.1042 EELEC = -2801172.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 86467.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526574.5769 EKtot = 533580.1581 EPtot = -2060154.7351 BOND = 22164.2316 ANGLE = 58495.4518 DIHED = 77177.7800 1-4 NB = 25656.1694 1-4 EEL = 340568.5226 VDWAALS = 216632.4773 EELEC = -2800849.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 86468.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526572.5650 EKtot = 533626.4387 EPtot = -2060199.0037 BOND = 22386.3804 ANGLE = 58615.4318 DIHED = 77277.4408 1-4 NB = 25600.4290 1-4 EEL = 341122.3233 VDWAALS = 217067.7331 EELEC = -2802268.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 86469.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526576.9585 EKtot = 534114.2563 EPtot = -2060691.2148 BOND = 21928.7003 ANGLE = 58782.6779 DIHED = 77366.5501 1-4 NB = 25630.3474 1-4 EEL = 340898.2274 VDWAALS = 218361.0831 EELEC = -2803658.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 86470.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526575.5930 EKtot = 532607.4587 EPtot = -2059183.0516 BOND = 22120.8448 ANGLE = 58338.9726 DIHED = 77356.3345 1-4 NB = 25789.3713 1-4 EEL = 340980.1902 VDWAALS = 215745.1705 EELEC = -2799513.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 86471.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526573.5044 EKtot = 533033.8645 EPtot = -2059607.3690 BOND = 22208.4628 ANGLE = 58604.4243 DIHED = 77437.7330 1-4 NB = 25741.7972 1-4 EEL = 340790.1701 VDWAALS = 217207.8275 EELEC = -2801597.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 86472.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526580.2402 EKtot = 532792.9378 EPtot = -2059373.1780 BOND = 22012.9817 ANGLE = 58467.5530 DIHED = 77440.0246 1-4 NB = 25709.5996 1-4 EEL = 340963.6864 VDWAALS = 214849.2294 EELEC = -2798816.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 86473.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526580.4073 EKtot = 533460.2282 EPtot = -2060040.6355 BOND = 22032.9819 ANGLE = 58713.7368 DIHED = 77255.1733 1-4 NB = 25615.4677 1-4 EEL = 340866.2646 VDWAALS = 217847.2051 EELEC = -2802371.4650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 86474.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526576.1914 EKtot = 532177.5934 EPtot = -2058753.7847 BOND = 22020.3143 ANGLE = 58121.1269 DIHED = 77411.2666 1-4 NB = 25673.2979 1-4 EEL = 340971.2626 VDWAALS = 216256.0785 EELEC = -2799207.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 86475.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526576.4865 EKtot = 533496.2259 EPtot = -2060072.7124 BOND = 22020.6323 ANGLE = 58414.4663 DIHED = 77322.6441 1-4 NB = 25720.8476 1-4 EEL = 341063.4299 VDWAALS = 217743.7175 EELEC = -2802358.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 86476.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526572.6748 EKtot = 532387.5298 EPtot = -2058960.2046 BOND = 21950.3641 ANGLE = 58429.3099 DIHED = 77269.9140 1-4 NB = 25656.8704 1-4 EEL = 340855.8707 VDWAALS = 217402.8983 EELEC = -2800525.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 86477.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526568.4148 EKtot = 533520.3442 EPtot = -2060088.7591 BOND = 22120.6983 ANGLE = 58704.3934 DIHED = 77412.8938 1-4 NB = 25646.5527 1-4 EEL = 340889.5213 VDWAALS = 217619.9745 EELEC = -2802482.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 86478.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526577.7581 EKtot = 532981.3467 EPtot = -2059559.1047 BOND = 22001.1116 ANGLE = 58542.3755 DIHED = 77518.3355 1-4 NB = 25682.3600 1-4 EEL = 341266.2102 VDWAALS = 218244.7410 EELEC = -2802814.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 86479.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526577.4489 EKtot = 532923.1223 EPtot = -2059500.5712 BOND = 22070.0057 ANGLE = 58575.6094 DIHED = 77679.7431 1-4 NB = 25684.6005 1-4 EEL = 341062.4116 VDWAALS = 217784.6903 EELEC = -2802357.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 86480.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526572.0396 EKtot = 533437.6140 EPtot = -2060009.6537 BOND = 21981.6410 ANGLE = 58510.7265 DIHED = 77162.5243 1-4 NB = 25776.9293 1-4 EEL = 341503.6539 VDWAALS = 218044.6951 EELEC = -2802989.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 86481.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526573.0483 EKtot = 533020.5140 EPtot = -2059593.5622 BOND = 22073.7758 ANGLE = 58733.5805 DIHED = 77483.6709 1-4 NB = 25786.0656 1-4 EEL = 341120.6866 VDWAALS = 216645.0899 EELEC = -2801436.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 86482.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526569.6769 EKtot = 532778.9217 EPtot = -2059348.5985 BOND = 21971.7239 ANGLE = 58579.9630 DIHED = 77438.3059 1-4 NB = 25833.9262 1-4 EEL = 341268.8279 VDWAALS = 217020.5386 EELEC = -2801461.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 86483.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526578.9672 EKtot = 533323.3284 EPtot = -2059902.2956 BOND = 22064.6596 ANGLE = 58572.4725 DIHED = 77540.6827 1-4 NB = 25741.1311 1-4 EEL = 340910.5407 VDWAALS = 217585.3569 EELEC = -2802317.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 86484.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526571.3399 EKtot = 532272.9337 EPtot = -2058844.2736 BOND = 21773.4780 ANGLE = 58881.0908 DIHED = 77323.8915 1-4 NB = 25685.1759 1-4 EEL = 341099.3353 VDWAALS = 217921.7555 EELEC = -2801529.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 86485.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526574.6809 EKtot = 533092.6005 EPtot = -2059667.2813 BOND = 21992.1245 ANGLE = 58712.6198 DIHED = 77217.4095 1-4 NB = 25709.1600 1-4 EEL = 340988.8492 VDWAALS = 218250.0237 EELEC = -2802537.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 86486.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526578.2382 EKtot = 533059.2644 EPtot = -2059637.5025 BOND = 21945.7837 ANGLE = 58615.0603 DIHED = 77268.8284 1-4 NB = 25779.6007 1-4 EEL = 341054.0515 VDWAALS = 217593.0569 EELEC = -2801893.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 86487.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526576.3203 EKtot = 533017.8172 EPtot = -2059594.1376 BOND = 22092.4826 ANGLE = 58699.2745 DIHED = 77386.1869 1-4 NB = 25608.1870 1-4 EEL = 341065.0851 VDWAALS = 217767.7625 EELEC = -2802213.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 86488.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526576.9856 EKtot = 533221.0744 EPtot = -2059798.0600 BOND = 22136.8169 ANGLE = 58728.5539 DIHED = 77553.6264 1-4 NB = 25617.6447 1-4 EEL = 340928.3719 VDWAALS = 215559.4281 EELEC = -2800322.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 86489.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526575.7227 EKtot = 532468.1403 EPtot = -2059043.8631 BOND = 22102.3443 ANGLE = 58517.9247 DIHED = 77452.7478 1-4 NB = 25762.9084 1-4 EEL = 340733.5663 VDWAALS = 218034.6293 EELEC = -2801647.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 86490.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526572.3866 EKtot = 533025.2931 EPtot = -2059597.6797 BOND = 21903.2879 ANGLE = 58668.2217 DIHED = 77430.3048 1-4 NB = 25709.2175 1-4 EEL = 340752.5574 VDWAALS = 217580.6105 EELEC = -2801641.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 86491.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526576.3856 EKtot = 533154.3423 EPtot = -2059730.7279 BOND = 22062.0780 ANGLE = 58405.5253 DIHED = 77505.6093 1-4 NB = 25787.5922 1-4 EEL = 340873.3544 VDWAALS = 216547.4916 EELEC = -2800912.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 86492.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526575.6476 EKtot = 533437.5310 EPtot = -2060013.1785 BOND = 21858.4057 ANGLE = 58633.4951 DIHED = 77386.6219 1-4 NB = 25823.9285 1-4 EEL = 340942.8538 VDWAALS = 218297.4151 EELEC = -2802955.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 86493.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526573.3797 EKtot = 533463.8764 EPtot = -2060037.2561 BOND = 22111.0470 ANGLE = 58377.1625 DIHED = 77314.4599 1-4 NB = 25625.9486 1-4 EEL = 341061.1401 VDWAALS = 217673.6941 EELEC = -2802200.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 86494.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526573.0335 EKtot = 533061.8947 EPtot = -2059634.9283 BOND = 21992.3898 ANGLE = 58575.7497 DIHED = 77394.3267 1-4 NB = 25661.8033 1-4 EEL = 340752.6322 VDWAALS = 216738.6815 EELEC = -2800750.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 86495.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526572.1423 EKtot = 532371.6898 EPtot = -2058943.8322 BOND = 22071.2983 ANGLE = 58625.2971 DIHED = 77258.4841 1-4 NB = 25695.7666 1-4 EEL = 340958.4528 VDWAALS = 217339.6954 EELEC = -2800892.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 86496.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526571.1863 EKtot = 532587.6843 EPtot = -2059158.8706 BOND = 21981.3402 ANGLE = 58551.0338 DIHED = 77487.5078 1-4 NB = 25761.0067 1-4 EEL = 340868.9766 VDWAALS = 218496.0390 EELEC = -2802304.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 86497.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526574.4220 EKtot = 532674.4061 EPtot = -2059248.8280 BOND = 22296.1782 ANGLE = 58599.0684 DIHED = 77334.2551 1-4 NB = 25655.7985 1-4 EEL = 341092.9879 VDWAALS = 216125.2036 EELEC = -2800352.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 86498.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526574.4139 EKtot = 533020.3876 EPtot = -2059594.8015 BOND = 22312.3565 ANGLE = 58487.1695 DIHED = 77378.6459 1-4 NB = 25594.3833 1-4 EEL = 340881.8705 VDWAALS = 217854.4645 EELEC = -2802103.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 86499.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526585.1167 EKtot = 533262.4571 EPtot = -2059847.5738 BOND = 22212.6817 ANGLE = 58398.3171 DIHED = 77209.9521 1-4 NB = 25557.1544 1-4 EEL = 340652.8524 VDWAALS = 217458.6400 EELEC = -2801337.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 86500.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526576.4568 EKtot = 534200.2225 EPtot = -2060776.6792 BOND = 22020.7222 ANGLE = 58639.1897 DIHED = 77323.9582 1-4 NB = 25685.6075 1-4 EEL = 341193.3297 VDWAALS = 218157.7239 EELEC = -2803797.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 86501.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526575.6840 EKtot = 533317.2454 EPtot = -2059892.9294 BOND = 22136.3330 ANGLE = 58682.1540 DIHED = 77230.2714 1-4 NB = 25621.9634 1-4 EEL = 341182.7902 VDWAALS = 218033.4934 EELEC = -2802779.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 86502.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526581.7296 EKtot = 533037.7388 EPtot = -2059619.4684 BOND = 22318.5827 ANGLE = 58378.1013 DIHED = 77232.8497 1-4 NB = 25667.1279 1-4 EEL = 340698.3850 VDWAALS = 216685.2512 EELEC = -2800599.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 86503.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526576.0179 EKtot = 533020.0731 EPtot = -2059596.0910 BOND = 22087.6659 ANGLE = 58718.6228 DIHED = 77272.3720 1-4 NB = 25697.0440 1-4 EEL = 341151.9849 VDWAALS = 217476.5141 EELEC = -2802000.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 86504.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526577.0080 EKtot = 533263.6937 EPtot = -2059840.7016 BOND = 22011.9319 ANGLE = 58629.8885 DIHED = 77229.4716 1-4 NB = 25611.8628 1-4 EEL = 341027.8491 VDWAALS = 217525.7310 EELEC = -2801877.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 86505.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526578.4823 EKtot = 533515.2671 EPtot = -2060093.7495 BOND = 22025.1075 ANGLE = 58621.3311 DIHED = 77289.0788 1-4 NB = 25583.6748 1-4 EEL = 340702.7201 VDWAALS = 216119.2601 EELEC = -2800434.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 86506.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526572.5846 EKtot = 532442.8470 EPtot = -2059015.4316 BOND = 22032.6360 ANGLE = 58498.7620 DIHED = 77495.2096 1-4 NB = 25602.2853 1-4 EEL = 340756.5328 VDWAALS = 215735.5834 EELEC = -2799136.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 86507.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526572.4764 EKtot = 533135.2254 EPtot = -2059707.7018 BOND = 21999.4470 ANGLE = 58729.7245 DIHED = 77296.6489 1-4 NB = 25744.9546 1-4 EEL = 340678.8488 VDWAALS = 217758.9430 EELEC = -2801916.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 86508.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526575.6116 EKtot = 533035.4650 EPtot = -2059611.0766 BOND = 22046.1249 ANGLE = 58168.6861 DIHED = 77384.3211 1-4 NB = 25820.8177 1-4 EEL = 341079.1981 VDWAALS = 216590.7510 EELEC = -2800700.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 86509.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526570.7102 EKtot = 533108.4482 EPtot = -2059679.1584 BOND = 22117.4288 ANGLE = 58552.0768 DIHED = 77410.7904 1-4 NB = 25740.8425 1-4 EEL = 340915.8264 VDWAALS = 216966.1622 EELEC = -2801382.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 86510.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526571.0970 EKtot = 533259.1874 EPtot = -2059830.2844 BOND = 22464.0292 ANGLE = 58179.5007 DIHED = 77253.7095 1-4 NB = 25635.9077 1-4 EEL = 340836.8915 VDWAALS = 217157.7092 EELEC = -2801358.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 86511.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526575.2908 EKtot = 532221.2363 EPtot = -2058796.5271 BOND = 22157.2435 ANGLE = 58470.9504 DIHED = 77456.3912 1-4 NB = 25683.7763 1-4 EEL = 341075.2875 VDWAALS = 216611.9979 EELEC = -2800252.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 86512.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526575.7274 EKtot = 533319.6650 EPtot = -2059895.3923 BOND = 22006.9583 ANGLE = 58314.5729 DIHED = 77475.2703 1-4 NB = 25603.4004 1-4 EEL = 340978.5605 VDWAALS = 215655.0886 EELEC = -2799929.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 86513.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526573.9058 EKtot = 533206.3433 EPtot = -2059780.2491 BOND = 21944.7772 ANGLE = 58882.4736 DIHED = 77334.8420 1-4 NB = 25690.9761 1-4 EEL = 340856.9937 VDWAALS = 216595.0468 EELEC = -2801085.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 86514.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526574.4931 EKtot = 533471.1152 EPtot = -2060045.6083 BOND = 22129.2827 ANGLE = 58513.4296 DIHED = 77390.4899 1-4 NB = 25582.0418 1-4 EEL = 341033.4739 VDWAALS = 216776.9253 EELEC = -2801471.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 86515.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526573.4229 EKtot = 532979.3867 EPtot = -2059552.8096 BOND = 22126.5271 ANGLE = 58414.4845 DIHED = 77487.1833 1-4 NB = 25676.4592 1-4 EEL = 341235.9797 VDWAALS = 218011.4328 EELEC = -2802504.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 86516.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526568.2999 EKtot = 532872.5105 EPtot = -2059440.8103 BOND = 22138.6624 ANGLE = 58590.1614 DIHED = 77510.5227 1-4 NB = 25626.5165 1-4 EEL = 341023.9937 VDWAALS = 217711.2508 EELEC = -2802041.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 86517.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526568.8729 EKtot = 533640.7146 EPtot = -2060209.5876 BOND = 21898.4647 ANGLE = 58703.8444 DIHED = 77185.8865 1-4 NB = 25654.9094 1-4 EEL = 341219.7289 VDWAALS = 217050.5827 EELEC = -2801923.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 86518.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526570.6795 EKtot = 532805.7117 EPtot = -2059376.3912 BOND = 22115.1837 ANGLE = 58266.8866 DIHED = 77390.3303 1-4 NB = 25585.0872 1-4 EEL = 341107.0786 VDWAALS = 216026.0004 EELEC = -2799866.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 86519.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526579.5519 EKtot = 533164.4508 EPtot = -2059744.0027 BOND = 22073.7395 ANGLE = 58200.9912 DIHED = 77566.0128 1-4 NB = 25611.9619 1-4 EEL = 341061.1664 VDWAALS = 217112.9449 EELEC = -2801370.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 86520.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526579.6214 EKtot = 533240.8778 EPtot = -2059820.4993 BOND = 21600.4320 ANGLE = 58390.7380 DIHED = 77362.1226 1-4 NB = 25621.4929 1-4 EEL = 341038.4117 VDWAALS = 217614.1402 EELEC = -2801447.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 86521.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526577.0300 EKtot = 533750.3713 EPtot = -2060327.4013 BOND = 21994.0104 ANGLE = 58558.5588 DIHED = 77571.3961 1-4 NB = 25465.8100 1-4 EEL = 340924.1593 VDWAALS = 217947.0639 EELEC = -2802788.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 86522.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526575.4996 EKtot = 533138.3898 EPtot = -2059713.8893 BOND = 21961.7129 ANGLE = 58620.3701 DIHED = 77381.4291 1-4 NB = 25639.2911 1-4 EEL = 341024.0438 VDWAALS = 217005.0929 EELEC = -2801345.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 86523.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526576.9532 EKtot = 533039.5897 EPtot = -2059616.5430 BOND = 22052.3195 ANGLE = 58462.5048 DIHED = 77250.5203 1-4 NB = 25703.0449 1-4 EEL = 341294.4607 VDWAALS = 216923.4543 EELEC = -2801302.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 86524.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526572.0650 EKtot = 533118.4837 EPtot = -2059690.5488 BOND = 22069.7401 ANGLE = 58474.4265 DIHED = 77238.8847 1-4 NB = 25703.2897 1-4 EEL = 341121.0068 VDWAALS = 216392.0423 EELEC = -2800689.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 86525.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526564.8364 EKtot = 532782.7464 EPtot = -2059347.5828 BOND = 22235.7305 ANGLE = 58436.5004 DIHED = 77150.8532 1-4 NB = 25700.1367 1-4 EEL = 341075.9008 VDWAALS = 217949.5346 EELEC = -2801896.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 86526.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526574.8920 EKtot = 532916.9676 EPtot = -2059491.8596 BOND = 22024.1847 ANGLE = 58475.0484 DIHED = 77342.8772 1-4 NB = 25606.6986 1-4 EEL = 341053.3079 VDWAALS = 217473.2703 EELEC = -2801467.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 86527.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526571.2772 EKtot = 532388.4197 EPtot = -2058959.6969 BOND = 22033.3088 ANGLE = 58837.2188 DIHED = 77350.1804 1-4 NB = 25619.7785 1-4 EEL = 340962.9571 VDWAALS = 217168.0247 EELEC = -2800931.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 86528.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526573.1977 EKtot = 533148.5777 EPtot = -2059721.7754 BOND = 21923.0250 ANGLE = 58757.2533 DIHED = 77292.6980 1-4 NB = 25757.2445 1-4 EEL = 341436.6438 VDWAALS = 217528.5558 EELEC = -2802417.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 86529.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526575.4486 EKtot = 533373.5936 EPtot = -2059949.0422 BOND = 21930.3717 ANGLE = 58622.9979 DIHED = 77179.9908 1-4 NB = 25621.3701 1-4 EEL = 341150.8845 VDWAALS = 217355.9576 EELEC = -2801810.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 86530.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526574.3977 EKtot = 533111.7795 EPtot = -2059686.1773 BOND = 21979.3771 ANGLE = 58843.5846 DIHED = 77410.6280 1-4 NB = 25704.7485 1-4 EEL = 340869.9596 VDWAALS = 217118.3290 EELEC = -2801612.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 86531.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526577.3627 EKtot = 533739.7506 EPtot = -2060317.1133 BOND = 22147.8976 ANGLE = 58552.8869 DIHED = 77267.2994 1-4 NB = 25723.3599 1-4 EEL = 341083.6896 VDWAALS = 217716.7833 EELEC = -2802809.0300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 86532.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526570.9824 EKtot = 532424.0582 EPtot = -2058995.0406 BOND = 22097.2502 ANGLE = 58541.9402 DIHED = 77370.1446 1-4 NB = 25772.8659 1-4 EEL = 341162.0609 VDWAALS = 215765.6905 EELEC = -2799704.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 86533.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526575.3598 EKtot = 532114.1029 EPtot = -2058689.4626 BOND = 22109.9136 ANGLE = 58558.9672 DIHED = 77507.4106 1-4 NB = 25776.9815 1-4 EEL = 341218.4156 VDWAALS = 216502.4100 EELEC = -2800363.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 86534.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526576.3829 EKtot = 533315.4048 EPtot = -2059891.7877 BOND = 22102.2933 ANGLE = 58420.4535 DIHED = 77354.7637 1-4 NB = 25599.3558 1-4 EEL = 341037.1576 VDWAALS = 217471.6003 EELEC = -2801877.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 86535.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526573.4484 EKtot = 533018.1875 EPtot = -2059591.6359 BOND = 22129.5761 ANGLE = 58745.6853 DIHED = 77382.6336 1-4 NB = 25653.2466 1-4 EEL = 340961.4528 VDWAALS = 217335.1391 EELEC = -2801799.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 86536.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526565.9296 EKtot = 532678.2545 EPtot = -2059244.1841 BOND = 22207.7569 ANGLE = 58913.7309 DIHED = 77315.4313 1-4 NB = 25618.1224 1-4 EEL = 340966.0273 VDWAALS = 217321.4886 EELEC = -2801586.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 86537.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526575.7260 EKtot = 532990.1429 EPtot = -2059565.8689 BOND = 21924.4259 ANGLE = 58348.2846 DIHED = 77246.3805 1-4 NB = 25763.9958 1-4 EEL = 341190.0800 VDWAALS = 216447.4820 EELEC = -2800486.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 86538.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526564.7526 EKtot = 532865.9220 EPtot = -2059430.6746 BOND = 22013.4486 ANGLE = 58668.8242 DIHED = 77348.3165 1-4 NB = 25820.7541 1-4 EEL = 341181.0400 VDWAALS = 215888.5322 EELEC = -2800351.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 86539.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526569.4781 EKtot = 532158.9750 EPtot = -2058728.4531 BOND = 22166.2483 ANGLE = 58833.7345 DIHED = 77538.7078 1-4 NB = 25600.5265 1-4 EEL = 340960.7729 VDWAALS = 217037.8704 EELEC = -2800866.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 86540.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526577.7105 EKtot = 534190.0420 EPtot = -2060767.7525 BOND = 22129.4948 ANGLE = 58505.6016 DIHED = 77082.1353 1-4 NB = 25726.6773 1-4 EEL = 341070.7781 VDWAALS = 217089.7556 EELEC = -2802372.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 86541.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526579.1718 EKtot = 534213.4732 EPtot = -2060792.6450 BOND = 21842.4824 ANGLE = 58779.4983 DIHED = 77322.0563 1-4 NB = 25710.5146 1-4 EEL = 341094.8810 VDWAALS = 217322.9560 EELEC = -2802865.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 86542.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526574.7197 EKtot = 532979.6290 EPtot = -2059554.3487 BOND = 21902.9479 ANGLE = 58814.5788 DIHED = 77433.2144 1-4 NB = 25803.9101 1-4 EEL = 341103.6388 VDWAALS = 216513.0387 EELEC = -2801125.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 86543.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526576.8497 EKtot = 533348.9171 EPtot = -2059925.7668 BOND = 21969.0052 ANGLE = 58713.2949 DIHED = 77317.2772 1-4 NB = 25676.2268 1-4 EEL = 340992.1737 VDWAALS = 216981.5620 EELEC = -2801575.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 86544.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526578.3157 EKtot = 533950.2614 EPtot = -2060528.5771 BOND = 22025.7735 ANGLE = 58850.1308 DIHED = 77330.7752 1-4 NB = 25617.9377 1-4 EEL = 340954.6033 VDWAALS = 215984.9123 EELEC = -2801292.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 86545.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526578.9662 EKtot = 533286.0757 EPtot = -2059865.0419 BOND = 21995.1596 ANGLE = 58697.2093 DIHED = 77387.4925 1-4 NB = 25666.0728 1-4 EEL = 340974.9829 VDWAALS = 217519.9142 EELEC = -2802105.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 86546.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526572.4306 EKtot = 532850.3421 EPtot = -2059422.7727 BOND = 22109.2546 ANGLE = 58839.3296 DIHED = 77275.6469 1-4 NB = 25664.6945 1-4 EEL = 341064.7630 VDWAALS = 218478.8994 EELEC = -2802855.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 86547.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526576.0621 EKtot = 533783.9774 EPtot = -2060360.0396 BOND = 22037.5037 ANGLE = 58486.1723 DIHED = 77282.9929 1-4 NB = 25634.0220 1-4 EEL = 340708.5851 VDWAALS = 218095.1063 EELEC = -2802604.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 86548.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526578.1618 EKtot = 533933.0930 EPtot = -2060511.2548 BOND = 22036.0255 ANGLE = 58687.6653 DIHED = 77215.0246 1-4 NB = 25760.4172 1-4 EEL = 341148.5747 VDWAALS = 215697.7407 EELEC = -2801056.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 86549.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526571.8253 EKtot = 532923.5168 EPtot = -2059495.3421 BOND = 22435.3313 ANGLE = 58967.7924 DIHED = 77084.5920 1-4 NB = 25591.4701 1-4 EEL = 340766.9739 VDWAALS = 216638.7427 EELEC = -2800980.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 86550.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526577.1253 EKtot = 532793.7059 EPtot = -2059370.8313 BOND = 21950.7898 ANGLE = 58479.3864 DIHED = 77383.9843 1-4 NB = 25748.9713 1-4 EEL = 341013.4137 VDWAALS = 216329.3221 EELEC = -2800276.6989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 86551.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526576.4550 EKtot = 533219.9857 EPtot = -2059796.4406 BOND = 22075.1687 ANGLE = 58459.8329 DIHED = 77184.6201 1-4 NB = 25752.5519 1-4 EEL = 340965.8446 VDWAALS = 217503.0963 EELEC = -2801737.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 86552.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526579.6259 EKtot = 533448.1818 EPtot = -2060027.8077 BOND = 22254.4975 ANGLE = 58458.7064 DIHED = 77262.3518 1-4 NB = 25603.5341 1-4 EEL = 340656.1382 VDWAALS = 217177.2289 EELEC = -2801440.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 86553.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526578.6249 EKtot = 532680.9290 EPtot = -2059259.5539 BOND = 22279.2871 ANGLE = 58320.0439 DIHED = 77436.4159 1-4 NB = 25620.1133 1-4 EEL = 340585.2293 VDWAALS = 215772.6910 EELEC = -2799273.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 86554.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526575.9411 EKtot = 533255.7951 EPtot = -2059831.7362 BOND = 22082.5539 ANGLE = 58524.8416 DIHED = 77439.0749 1-4 NB = 25667.0963 1-4 EEL = 340938.9573 VDWAALS = 217683.2553 EELEC = -2802167.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 86555.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526572.1249 EKtot = 533569.4733 EPtot = -2060141.5982 BOND = 22265.1847 ANGLE = 58425.9476 DIHED = 77348.3160 1-4 NB = 25609.2392 1-4 EEL = 340728.0244 VDWAALS = 216614.5296 EELEC = -2801132.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 86556.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526575.9139 EKtot = 532586.6794 EPtot = -2059162.5934 BOND = 22085.2091 ANGLE = 58567.7394 DIHED = 77392.6042 1-4 NB = 25609.0752 1-4 EEL = 340875.8443 VDWAALS = 217343.1280 EELEC = -2801036.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 86557.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526573.3084 EKtot = 533122.6648 EPtot = -2059695.9733 BOND = 22185.9683 ANGLE = 58338.3891 DIHED = 77267.2269 1-4 NB = 25655.9194 1-4 EEL = 341109.8157 VDWAALS = 217617.4584 EELEC = -2801870.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 86558.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526575.1094 EKtot = 532664.4238 EPtot = -2059239.5331 BOND = 22222.2875 ANGLE = 58341.9159 DIHED = 77414.0335 1-4 NB = 25635.3136 1-4 EEL = 340743.2808 VDWAALS = 217124.1611 EELEC = -2800720.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 86559.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526573.7869 EKtot = 533010.7613 EPtot = -2059584.5482 BOND = 21920.5128 ANGLE = 58462.4421 DIHED = 77279.7664 1-4 NB = 25708.7018 1-4 EEL = 340931.3009 VDWAALS = 216050.2578 EELEC = -2799937.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 86560.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526573.3260 EKtot = 533042.6597 EPtot = -2059615.9857 BOND = 22111.8244 ANGLE = 58448.9199 DIHED = 77359.8742 1-4 NB = 25689.1345 1-4 EEL = 340871.4095 VDWAALS = 215834.1068 EELEC = -2799931.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 86561.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526579.6059 EKtot = 532708.8008 EPtot = -2059288.4067 BOND = 22214.7418 ANGLE = 58508.9709 DIHED = 77192.6191 1-4 NB = 25666.3168 1-4 EEL = 340846.9778 VDWAALS = 216703.4495 EELEC = -2800421.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 86562.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526583.2081 EKtot = 532877.2950 EPtot = -2059460.5031 BOND = 22028.2715 ANGLE = 58431.1078 DIHED = 77429.5165 1-4 NB = 25597.7024 1-4 EEL = 340979.1866 VDWAALS = 217823.9517 EELEC = -2801750.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 86563.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526576.6973 EKtot = 532765.7869 EPtot = -2059342.4842 BOND = 21997.2332 ANGLE = 58289.6251 DIHED = 77226.7180 1-4 NB = 25672.5125 1-4 EEL = 341068.7553 VDWAALS = 216642.0732 EELEC = -2800239.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 86564.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526566.9738 EKtot = 532957.0810 EPtot = -2059524.0548 BOND = 22228.7347 ANGLE = 58493.7993 DIHED = 77361.7140 1-4 NB = 25699.5250 1-4 EEL = 340961.8298 VDWAALS = 216769.1863 EELEC = -2801038.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 86565.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526579.8352 EKtot = 532579.9092 EPtot = -2059159.7444 BOND = 22202.5193 ANGLE = 58201.6047 DIHED = 77449.8086 1-4 NB = 25644.2631 1-4 EEL = 340991.3570 VDWAALS = 217766.1278 EELEC = -2801415.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 86566.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526569.3895 EKtot = 532811.7815 EPtot = -2059381.1709 BOND = 22355.2384 ANGLE = 58406.4755 DIHED = 77366.5406 1-4 NB = 25670.4461 1-4 EEL = 341234.4672 VDWAALS = 216390.4900 EELEC = -2800804.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 86567.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526574.6742 EKtot = 533479.4677 EPtot = -2060054.1419 BOND = 22143.8377 ANGLE = 58111.9073 DIHED = 77506.9896 1-4 NB = 25638.0655 1-4 EEL = 341450.6510 VDWAALS = 217604.9244 EELEC = -2802510.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 86568.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526575.1194 EKtot = 533376.7715 EPtot = -2059951.8910 BOND = 21984.9947 ANGLE = 58271.6406 DIHED = 77213.7077 1-4 NB = 25693.3136 1-4 EEL = 341091.2493 VDWAALS = 217839.8701 EELEC = -2802046.6670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 86569.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526572.0842 EKtot = 532314.6049 EPtot = -2058886.6891 BOND = 22246.3801 ANGLE = 58159.9755 DIHED = 77177.0184 1-4 NB = 25685.8377 1-4 EEL = 341246.1998 VDWAALS = 217390.7759 EELEC = -2800792.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 86570.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526574.5063 EKtot = 532715.8288 EPtot = -2059290.3351 BOND = 22045.3296 ANGLE = 58609.2198 DIHED = 77135.5228 1-4 NB = 25823.8738 1-4 EEL = 341287.9713 VDWAALS = 216308.5521 EELEC = -2800500.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 86571.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526579.1481 EKtot = 532738.8948 EPtot = -2059318.0429 BOND = 21784.2839 ANGLE = 58421.9188 DIHED = 77468.2461 1-4 NB = 25706.9648 1-4 EEL = 340985.2449 VDWAALS = 216184.5383 EELEC = -2799869.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 86572.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526573.5275 EKtot = 533427.7926 EPtot = -2060001.3201 BOND = 22047.9697 ANGLE = 58227.8044 DIHED = 77434.4387 1-4 NB = 25460.2809 1-4 EEL = 341038.4968 VDWAALS = 215829.5935 EELEC = -2800039.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 86573.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526579.2594 EKtot = 533210.2944 EPtot = -2059789.5538 BOND = 22031.0058 ANGLE = 58162.9204 DIHED = 77310.1537 1-4 NB = 25795.1412 1-4 EEL = 341109.5430 VDWAALS = 216982.7093 EELEC = -2801181.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 86574.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526579.9164 EKtot = 532542.5298 EPtot = -2059122.4462 BOND = 21929.4898 ANGLE = 58521.0968 DIHED = 77433.9706 1-4 NB = 25701.5856 1-4 EEL = 341421.0521 VDWAALS = 216558.8534 EELEC = -2800688.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 86575.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526569.3311 EKtot = 532680.4853 EPtot = -2059249.8164 BOND = 22198.7053 ANGLE = 58629.3117 DIHED = 77049.0318 1-4 NB = 25657.1968 1-4 EEL = 340842.5048 VDWAALS = 216195.1033 EELEC = -2799821.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 86576.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526574.7975 EKtot = 533182.3595 EPtot = -2059757.1570 BOND = 22004.1266 ANGLE = 58629.7312 DIHED = 77292.6429 1-4 NB = 25590.6313 1-4 EEL = 340843.2468 VDWAALS = 217720.6713 EELEC = -2801838.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 86577.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526579.4070 EKtot = 533078.3444 EPtot = -2059657.7515 BOND = 21838.8988 ANGLE = 58467.3438 DIHED = 77358.7016 1-4 NB = 25769.3825 1-4 EEL = 341063.1623 VDWAALS = 216696.0103 EELEC = -2800851.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 86578.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526576.6369 EKtot = 533167.9323 EPtot = -2059744.5692 BOND = 22066.2092 ANGLE = 58279.5706 DIHED = 77261.0886 1-4 NB = 25698.3708 1-4 EEL = 341093.8505 VDWAALS = 216755.3561 EELEC = -2800899.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 86579.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526581.8951 EKtot = 532223.8951 EPtot = -2058805.7903 BOND = 21948.8572 ANGLE = 58396.3839 DIHED = 77400.8137 1-4 NB = 25746.8143 1-4 EEL = 340900.1596 VDWAALS = 217268.0485 EELEC = -2800466.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 86580.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526575.0127 EKtot = 532321.5426 EPtot = -2058896.5553 BOND = 22029.9940 ANGLE = 58266.4899 DIHED = 77421.4593 1-4 NB = 25673.4643 1-4 EEL = 340859.2890 VDWAALS = 217074.1771 EELEC = -2800221.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 86581.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526572.0104 EKtot = 533532.8896 EPtot = -2060104.9000 BOND = 22252.1519 ANGLE = 58287.1104 DIHED = 77145.1677 1-4 NB = 25568.9976 1-4 EEL = 340943.9774 VDWAALS = 217156.0177 EELEC = -2801458.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 86582.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526579.7992 EKtot = 532722.3419 EPtot = -2059302.1411 BOND = 21999.8381 ANGLE = 58382.0527 DIHED = 77362.4681 1-4 NB = 25650.7286 1-4 EEL = 340840.4291 VDWAALS = 216462.2329 EELEC = -2799999.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 86583.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526569.9211 EKtot = 533289.3379 EPtot = -2059859.2590 BOND = 22043.0519 ANGLE = 58670.4894 DIHED = 77188.0791 1-4 NB = 25782.5655 1-4 EEL = 340996.6336 VDWAALS = 217308.1340 EELEC = -2801848.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 86584.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526573.7936 EKtot = 532606.3344 EPtot = -2059180.1279 BOND = 22121.9859 ANGLE = 58698.8316 DIHED = 77297.5641 1-4 NB = 25552.7469 1-4 EEL = 340882.0680 VDWAALS = 216030.6033 EELEC = -2799763.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 86585.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526577.2632 EKtot = 532867.8256 EPtot = -2059445.0888 BOND = 22044.3824 ANGLE = 58530.7681 DIHED = 77213.2525 1-4 NB = 25668.5231 1-4 EEL = 340763.1900 VDWAALS = 217936.8884 EELEC = -2801602.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 86586.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526577.6018 EKtot = 532761.6208 EPtot = -2059339.2225 BOND = 22139.1160 ANGLE = 58441.3868 DIHED = 77240.1806 1-4 NB = 25557.9339 1-4 EEL = 341061.6882 VDWAALS = 217322.9970 EELEC = -2801102.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 86587.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526574.4245 EKtot = 532962.1592 EPtot = -2059536.5837 BOND = 22124.6194 ANGLE = 58686.2537 DIHED = 77433.8786 1-4 NB = 25731.8249 1-4 EEL = 340920.0323 VDWAALS = 216235.5020 EELEC = -2800668.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 86588.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526583.3213 EKtot = 533101.3263 EPtot = -2059684.6476 BOND = 22000.6905 ANGLE = 58524.5970 DIHED = 77294.8941 1-4 NB = 25673.6390 1-4 EEL = 341155.9410 VDWAALS = 217577.2970 EELEC = -2801911.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 86589.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526577.5931 EKtot = 532740.8981 EPtot = -2059318.4912 BOND = 22202.3244 ANGLE = 58756.0876 DIHED = 77085.5804 1-4 NB = 25686.7123 1-4 EEL = 341039.8082 VDWAALS = 217668.8706 EELEC = -2801757.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 86590.000 TEMP(K) = 347.64 PRESS = 0.0 Etot = -1526579.1798 EKtot = 531795.2563 EPtot = -2058374.4360 BOND = 22106.8331 ANGLE = 58567.2993 DIHED = 77144.8746 1-4 NB = 25701.5399 1-4 EEL = 340977.0441 VDWAALS = 216597.3556 EELEC = -2799469.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 86591.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526582.7524 EKtot = 533806.7903 EPtot = -2060389.5427 BOND = 22028.3423 ANGLE = 58341.6477 DIHED = 77396.2154 1-4 NB = 25559.8208 1-4 EEL = 341038.1889 VDWAALS = 217564.5904 EELEC = -2802318.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 86592.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526574.7512 EKtot = 532904.5233 EPtot = -2059479.2745 BOND = 21988.0498 ANGLE = 58747.4746 DIHED = 77427.7142 1-4 NB = 25669.6024 1-4 EEL = 340939.5146 VDWAALS = 216684.0102 EELEC = -2800935.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 86593.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526578.3444 EKtot = 532941.2739 EPtot = -2059519.6183 BOND = 22052.1468 ANGLE = 58310.4423 DIHED = 77270.4895 1-4 NB = 25640.7045 1-4 EEL = 340964.7895 VDWAALS = 217016.0742 EELEC = -2800774.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 86594.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526575.8041 EKtot = 533045.3786 EPtot = -2059621.1828 BOND = 21943.9259 ANGLE = 58692.5417 DIHED = 77368.0888 1-4 NB = 25686.1754 1-4 EEL = 341083.0616 VDWAALS = 217557.0887 EELEC = -2801952.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 86595.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526574.0997 EKtot = 533238.9025 EPtot = -2059813.0022 BOND = 22050.6407 ANGLE = 58647.6605 DIHED = 77495.4942 1-4 NB = 25624.9538 1-4 EEL = 340595.0861 VDWAALS = 217251.6766 EELEC = -2801478.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 86596.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526577.4157 EKtot = 532787.8773 EPtot = -2059365.2930 BOND = 22170.6925 ANGLE = 58335.5527 DIHED = 77249.2616 1-4 NB = 25511.0570 1-4 EEL = 340751.6067 VDWAALS = 216619.1473 EELEC = -2800002.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 86597.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526574.0142 EKtot = 532871.3485 EPtot = -2059445.3627 BOND = 22077.9186 ANGLE = 58652.0949 DIHED = 77355.2040 1-4 NB = 25611.0912 1-4 EEL = 340940.7571 VDWAALS = 216255.1561 EELEC = -2800337.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 86598.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526570.9915 EKtot = 533544.2329 EPtot = -2060115.2243 BOND = 21991.5090 ANGLE = 58707.3415 DIHED = 77345.3984 1-4 NB = 25582.0205 1-4 EEL = 341029.9552 VDWAALS = 218097.4452 EELEC = -2802868.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 86599.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526575.3270 EKtot = 533013.4494 EPtot = -2059588.7764 BOND = 21969.4946 ANGLE = 58324.7978 DIHED = 77198.9305 1-4 NB = 25712.7810 1-4 EEL = 340610.3683 VDWAALS = 216070.0238 EELEC = -2799475.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 86600.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526583.1560 EKtot = 532791.0415 EPtot = -2059374.1976 BOND = 22160.7281 ANGLE = 58286.3770 DIHED = 77060.7641 1-4 NB = 25591.7689 1-4 EEL = 340803.5837 VDWAALS = 216549.2454 EELEC = -2799826.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 86600.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526579.8834 EKtot = 533073.7709 EPtot = -2059653.6544 BOND = 22059.2189 ANGLE = 58520.6799 DIHED = 77364.8627 1-4 NB = 25675.3649 1-4 EEL = 340959.3148 VDWAALS = 217149.1389 EELEC = -2801382.2343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 86600.000 TEMP(K) = 0.32 PRESS = 0.0 Etot = 5.6194 EKtot = 484.4079 EPtot = 485.8470 BOND = 128.6429 ANGLE = 187.3583 DIHED = 111.1016 1-4 NB = 76.9421 1-4 EEL = 175.3019 VDWAALS = 728.9505 EELEC = 954.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.8534 Ewald error estimate: 0.1948E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11756.55 25.63 | Nonbond 32022.62 69.82 | Bond 11.92 0.03 | Angle 96.46 0.21 | Dihedral 382.59 0.83 | Shake 811.59 1.77 | RunMD 783.98 1.71 | Other 0.63 0.00 | ------------------------------ | Total 45866.34 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4371.21 9.53 | Build List 1482.74 3.23 | --------------------------------- | Total 5853.95 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16435.56 35.83 | Exclude Masked 451.06 0.98 | Other 1497.73 3.27 | --------------------------------- | Total 18384.35 40.08 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 518.96 1.13 | Grid Charges 543.09 1.18 | Scalar Sum 1977.17 4.31 | Gradient Sum 815.02 1.78 | FFT 3694.65 8.06 | --------------------------------- | Total 7548.89 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.11 0.48 | Image Reassign 15.16 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.04 0.51 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 47822.83 seconds | Master Total CPU time: 47828.76 seconds 13.29 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47910 seconds | Master Total wall time: 47917 seconds 13.31 hours