------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/12/2009 at 16:39:36 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod50.out | INPCRD: 116_1XCK_apo_temp350_prod49.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod50.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod50.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 = 76100.000 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) = 76101.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526844.7228 EKtot = 533376.0741 EPtot = -2060220.7969 BOND = 22002.4105 ANGLE = 58393.8538 DIHED = 77509.8449 1-4 NB = 25646.1543 1-4 EEL = 340990.7820 VDWAALS = 218201.3029 EELEC = -2802965.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 76102.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526833.1094 EKtot = 533089.9003 EPtot = -2059923.0097 BOND = 22153.9330 ANGLE = 58440.7112 DIHED = 77533.7252 1-4 NB = 25551.0931 1-4 EEL = 341116.0063 VDWAALS = 216299.4142 EELEC = -2801017.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 76103.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526832.6711 EKtot = 532670.9601 EPtot = -2059503.6312 BOND = 21885.6064 ANGLE = 58661.1920 DIHED = 77169.1631 1-4 NB = 25699.3435 1-4 EEL = 341341.3452 VDWAALS = 217036.2548 EELEC = -2801296.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 76104.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526836.4821 EKtot = 533656.1455 EPtot = -2060492.6275 BOND = 22206.0065 ANGLE = 58478.7975 DIHED = 77326.0800 1-4 NB = 25547.7572 1-4 EEL = 341274.3306 VDWAALS = 216657.7498 EELEC = -2801983.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 76105.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526836.7671 EKtot = 532161.1606 EPtot = -2058997.9277 BOND = 22297.5968 ANGLE = 58359.5703 DIHED = 77349.5988 1-4 NB = 25578.4545 1-4 EEL = 341283.7915 VDWAALS = 216920.2715 EELEC = -2800787.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 76106.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526842.8272 EKtot = 533420.1836 EPtot = -2060263.0108 BOND = 22177.6519 ANGLE = 58272.5467 DIHED = 77388.4975 1-4 NB = 25608.3459 1-4 EEL = 341501.7690 VDWAALS = 217284.7421 EELEC = -2802496.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 76107.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526832.9672 EKtot = 533087.0429 EPtot = -2059920.0101 BOND = 22102.5502 ANGLE = 58965.0169 DIHED = 77250.2402 1-4 NB = 25676.2669 1-4 EEL = 341232.3727 VDWAALS = 217285.7425 EELEC = -2802432.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 76108.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526841.6602 EKtot = 533507.9080 EPtot = -2060349.5683 BOND = 22144.6986 ANGLE = 58621.0950 DIHED = 77463.7675 1-4 NB = 25538.4070 1-4 EEL = 341058.6159 VDWAALS = 217899.9978 EELEC = -2803076.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 76109.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526842.3385 EKtot = 533193.1266 EPtot = -2060035.4651 BOND = 21979.1849 ANGLE = 58477.2813 DIHED = 77368.2766 1-4 NB = 25642.0519 1-4 EEL = 341256.2275 VDWAALS = 218827.1019 EELEC = -2803585.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 76110.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526833.5501 EKtot = 532771.2051 EPtot = -2059604.7553 BOND = 22227.4743 ANGLE = 58598.1934 DIHED = 77384.1309 1-4 NB = 25759.2045 1-4 EEL = 341184.5097 VDWAALS = 216525.7869 EELEC = -2801284.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 76111.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526836.5135 EKtot = 532722.7596 EPtot = -2059559.2731 BOND = 22007.6197 ANGLE = 58652.2626 DIHED = 77412.2962 1-4 NB = 25679.0221 1-4 EEL = 341078.6945 VDWAALS = 217612.5842 EELEC = -2802001.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 76112.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526831.4104 EKtot = 532719.8940 EPtot = -2059551.3044 BOND = 22349.6695 ANGLE = 58588.8408 DIHED = 77525.2311 1-4 NB = 25664.8999 1-4 EEL = 341064.9482 VDWAALS = 217389.0326 EELEC = -2802133.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 76113.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526833.6470 EKtot = 533114.6872 EPtot = -2059948.3342 BOND = 22011.7165 ANGLE = 58810.4441 DIHED = 77453.2423 1-4 NB = 25725.1996 1-4 EEL = 341035.0455 VDWAALS = 216924.0186 EELEC = -2801908.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 76114.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526834.1111 EKtot = 532029.6502 EPtot = -2058863.7614 BOND = 22223.8263 ANGLE = 58590.1796 DIHED = 77593.5517 1-4 NB = 25680.0011 1-4 EEL = 341262.4291 VDWAALS = 217386.3329 EELEC = -2801600.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 76115.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526833.1218 EKtot = 533049.9691 EPtot = -2059883.0909 BOND = 22363.0193 ANGLE = 58588.7608 DIHED = 77409.0355 1-4 NB = 25672.4962 1-4 EEL = 341053.8145 VDWAALS = 217991.3019 EELEC = -2802961.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 76116.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526834.8427 EKtot = 532560.0968 EPtot = -2059394.9395 BOND = 22132.3875 ANGLE = 58627.6146 DIHED = 77348.7884 1-4 NB = 25816.9604 1-4 EEL = 341157.9169 VDWAALS = 215871.2478 EELEC = -2800349.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 76117.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526842.9112 EKtot = 532963.2101 EPtot = -2059806.1213 BOND = 21969.6856 ANGLE = 58637.6509 DIHED = 77300.3243 1-4 NB = 25733.0695 1-4 EEL = 341424.6334 VDWAALS = 217718.2657 EELEC = -2802589.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 76118.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526834.7242 EKtot = 533067.3687 EPtot = -2059902.0930 BOND = 22211.5507 ANGLE = 58800.5721 DIHED = 77417.2007 1-4 NB = 25514.7653 1-4 EEL = 341042.5307 VDWAALS = 217050.5243 EELEC = -2801939.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 76119.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526836.4308 EKtot = 533451.9046 EPtot = -2060288.3354 BOND = 22145.6375 ANGLE = 58565.3034 DIHED = 77291.9666 1-4 NB = 25640.6998 1-4 EEL = 341445.7066 VDWAALS = 217259.0929 EELEC = -2802636.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 76120.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526832.0115 EKtot = 532346.5335 EPtot = -2059178.5449 BOND = 22129.6758 ANGLE = 58754.3735 DIHED = 77336.7878 1-4 NB = 25659.0634 1-4 EEL = 340978.7994 VDWAALS = 216766.9773 EELEC = -2800804.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 76121.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526836.1972 EKtot = 532085.5597 EPtot = -2058921.7569 BOND = 22132.2290 ANGLE = 58861.8483 DIHED = 77454.5072 1-4 NB = 25719.5717 1-4 EEL = 341303.9451 VDWAALS = 216447.8902 EELEC = -2800841.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 76122.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526836.5900 EKtot = 532967.6590 EPtot = -2059804.2490 BOND = 22282.3722 ANGLE = 58580.7246 DIHED = 77526.4084 1-4 NB = 25657.0399 1-4 EEL = 341110.0236 VDWAALS = 216661.9794 EELEC = -2801622.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 76123.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526842.7179 EKtot = 533391.7435 EPtot = -2060234.4614 BOND = 22239.8758 ANGLE = 58628.9161 DIHED = 77422.0062 1-4 NB = 25771.2547 1-4 EEL = 341194.7310 VDWAALS = 216669.6718 EELEC = -2802160.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 76124.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526841.7231 EKtot = 532990.9066 EPtot = -2059832.6297 BOND = 21971.0940 ANGLE = 58329.5852 DIHED = 77353.7349 1-4 NB = 25708.9483 1-4 EEL = 341415.2987 VDWAALS = 216779.8209 EELEC = -2801391.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 76125.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526834.4560 EKtot = 533138.0650 EPtot = -2059972.5210 BOND = 21979.3494 ANGLE = 58736.8278 DIHED = 77479.2864 1-4 NB = 25599.5329 1-4 EEL = 341279.6211 VDWAALS = 216329.8889 EELEC = -2801377.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 76126.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526832.2200 EKtot = 533256.6056 EPtot = -2060088.8256 BOND = 21880.5091 ANGLE = 58707.4468 DIHED = 77512.6485 1-4 NB = 25707.5384 1-4 EEL = 341476.2910 VDWAALS = 217841.0195 EELEC = -2803214.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 76127.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526830.0813 EKtot = 533156.5520 EPtot = -2059986.6333 BOND = 22338.8054 ANGLE = 58463.1963 DIHED = 77548.5830 1-4 NB = 25606.3988 1-4 EEL = 341295.3843 VDWAALS = 216822.4608 EELEC = -2802061.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 76128.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526831.4573 EKtot = 532931.1474 EPtot = -2059762.6047 BOND = 21924.2337 ANGLE = 58474.0320 DIHED = 77539.8214 1-4 NB = 25718.2345 1-4 EEL = 341208.2843 VDWAALS = 217969.1283 EELEC = -2802596.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 76129.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526832.5152 EKtot = 533445.5452 EPtot = -2060278.0604 BOND = 22076.4149 ANGLE = 58608.7184 DIHED = 77306.6241 1-4 NB = 25661.1239 1-4 EEL = 341212.5188 VDWAALS = 217560.7637 EELEC = -2802704.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 76130.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526836.2310 EKtot = 532995.8344 EPtot = -2059832.0654 BOND = 22067.7896 ANGLE = 58515.5949 DIHED = 77356.9339 1-4 NB = 25748.1294 1-4 EEL = 341125.7708 VDWAALS = 218337.2466 EELEC = -2802983.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 76131.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526840.9024 EKtot = 534156.7690 EPtot = -2060997.6714 BOND = 22115.6386 ANGLE = 58660.9357 DIHED = 77310.4316 1-4 NB = 25714.2822 1-4 EEL = 341030.6186 VDWAALS = 216537.0230 EELEC = -2802366.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 76132.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526837.1897 EKtot = 533976.4223 EPtot = -2060813.6120 BOND = 21991.2282 ANGLE = 58723.6090 DIHED = 77342.7430 1-4 NB = 25725.4926 1-4 EEL = 341450.4474 VDWAALS = 217912.5213 EELEC = -2803959.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 76133.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526835.8362 EKtot = 533386.5310 EPtot = -2060222.3672 BOND = 22017.4105 ANGLE = 58495.8624 DIHED = 77460.6289 1-4 NB = 25695.8215 1-4 EEL = 341245.4248 VDWAALS = 217317.5485 EELEC = -2802455.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 76134.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526835.9314 EKtot = 533511.2009 EPtot = -2060347.1323 BOND = 22106.9056 ANGLE = 58563.8611 DIHED = 77391.5954 1-4 NB = 25714.0452 1-4 EEL = 341222.6933 VDWAALS = 216828.4748 EELEC = -2802174.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 76135.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526837.3450 EKtot = 532256.3737 EPtot = -2059093.7187 BOND = 22289.8253 ANGLE = 58572.8620 DIHED = 77462.8962 1-4 NB = 25556.3256 1-4 EEL = 340994.1826 VDWAALS = 218042.7529 EELEC = -2802012.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 76136.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526831.7931 EKtot = 532166.8798 EPtot = -2058998.6729 BOND = 22343.5410 ANGLE = 58814.8166 DIHED = 77400.5204 1-4 NB = 25646.4585 1-4 EEL = 340927.5624 VDWAALS = 217246.8341 EELEC = -2801378.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 76137.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526829.7164 EKtot = 532891.4492 EPtot = -2059721.1656 BOND = 22154.7838 ANGLE = 58942.6803 DIHED = 77400.1560 1-4 NB = 25566.9672 1-4 EEL = 341061.4038 VDWAALS = 217043.5301 EELEC = -2801890.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 76138.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526837.9362 EKtot = 532418.8268 EPtot = -2059256.7630 BOND = 22175.4896 ANGLE = 58445.4236 DIHED = 77360.7087 1-4 NB = 25692.2290 1-4 EEL = 341159.1778 VDWAALS = 216240.1332 EELEC = -2800329.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 76139.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526835.4482 EKtot = 533131.1288 EPtot = -2059966.5770 BOND = 21952.0556 ANGLE = 58516.2477 DIHED = 77312.6881 1-4 NB = 25625.6121 1-4 EEL = 340920.1042 VDWAALS = 217261.4141 EELEC = -2801554.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 76140.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526831.9747 EKtot = 532559.4764 EPtot = -2059391.4511 BOND = 22034.8065 ANGLE = 58752.1857 DIHED = 77499.5203 1-4 NB = 25731.9904 1-4 EEL = 341388.0976 VDWAALS = 216669.8936 EELEC = -2801467.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 76141.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526837.8201 EKtot = 532539.1540 EPtot = -2059376.9741 BOND = 21898.8634 ANGLE = 58396.6108 DIHED = 77457.9535 1-4 NB = 25699.5951 1-4 EEL = 341161.0784 VDWAALS = 216898.7826 EELEC = -2800889.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 76142.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526833.3143 EKtot = 532938.4083 EPtot = -2059771.7226 BOND = 22008.2939 ANGLE = 58716.7365 DIHED = 77448.2441 1-4 NB = 25676.8064 1-4 EEL = 341249.8111 VDWAALS = 216354.7280 EELEC = -2801226.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 76143.000 TEMP(K) = 347.64 PRESS = 0.0 Etot = -1526833.2723 EKtot = 531802.5407 EPtot = -2058635.8130 BOND = 22170.6383 ANGLE = 58662.3345 DIHED = 77614.2234 1-4 NB = 25642.6791 1-4 EEL = 341274.0790 VDWAALS = 217510.5293 EELEC = -2801510.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 76144.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526839.7955 EKtot = 532090.1120 EPtot = -2058929.9076 BOND = 22086.4825 ANGLE = 58617.8201 DIHED = 77491.2373 1-4 NB = 25693.3329 1-4 EEL = 341279.0782 VDWAALS = 216993.4229 EELEC = -2801091.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 76145.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526837.2722 EKtot = 533069.9143 EPtot = -2059907.1865 BOND = 22185.4189 ANGLE = 58584.4789 DIHED = 77345.8561 1-4 NB = 25564.7488 1-4 EEL = 341134.5388 VDWAALS = 216774.7171 EELEC = -2801496.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 76146.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526837.2755 EKtot = 532699.6140 EPtot = -2059536.8895 BOND = 21863.9528 ANGLE = 58532.9808 DIHED = 77359.3129 1-4 NB = 25797.9128 1-4 EEL = 341480.0146 VDWAALS = 216627.3849 EELEC = -2801198.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 76147.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526838.0507 EKtot = 532961.8345 EPtot = -2059799.8851 BOND = 22194.2329 ANGLE = 58389.4289 DIHED = 77483.2140 1-4 NB = 25602.9045 1-4 EEL = 341138.3006 VDWAALS = 218007.4581 EELEC = -2802615.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 76148.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1526836.7318 EKtot = 531903.2715 EPtot = -2058740.0033 BOND = 22058.9203 ANGLE = 58516.3348 DIHED = 77379.0893 1-4 NB = 25724.3712 1-4 EEL = 341275.5998 VDWAALS = 217690.4251 EELEC = -2801384.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 76149.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526829.5322 EKtot = 532296.3230 EPtot = -2059125.8552 BOND = 22076.2261 ANGLE = 58413.7964 DIHED = 77481.7651 1-4 NB = 25684.7607 1-4 EEL = 341292.1628 VDWAALS = 217007.7141 EELEC = -2801082.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 76150.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526831.9202 EKtot = 532843.2562 EPtot = -2059675.1764 BOND = 21990.3473 ANGLE = 58759.1484 DIHED = 77243.9596 1-4 NB = 25575.0608 1-4 EEL = 341079.1604 VDWAALS = 216805.0161 EELEC = -2801127.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 76151.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526833.8304 EKtot = 532836.9893 EPtot = -2059670.8197 BOND = 21906.5169 ANGLE = 58273.0514 DIHED = 77298.8521 1-4 NB = 25635.6670 1-4 EEL = 341149.0426 VDWAALS = 217226.9955 EELEC = -2801160.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 76152.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526834.4197 EKtot = 533192.3315 EPtot = -2060026.7513 BOND = 21982.7175 ANGLE = 58522.8897 DIHED = 77315.8149 1-4 NB = 25605.3832 1-4 EEL = 341120.8495 VDWAALS = 218914.9926 EELEC = -2803489.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 76153.000 TEMP(K) = 349.41 PRESS = 0.0 Etot = -1526843.1897 EKtot = 534495.9398 EPtot = -2061339.1295 BOND = 21780.5278 ANGLE = 58069.9197 DIHED = 77279.3258 1-4 NB = 25896.2796 1-4 EEL = 341458.9838 VDWAALS = 217753.2011 EELEC = -2803577.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 76154.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526834.6257 EKtot = 532879.3830 EPtot = -2059714.0086 BOND = 22060.3815 ANGLE = 58465.2639 DIHED = 77396.0343 1-4 NB = 25711.5372 1-4 EEL = 341271.1805 VDWAALS = 217795.6881 EELEC = -2802414.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 76155.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526832.3444 EKtot = 532733.0224 EPtot = -2059565.3668 BOND = 22087.7466 ANGLE = 58607.6405 DIHED = 77426.4417 1-4 NB = 25744.5527 1-4 EEL = 341217.8520 VDWAALS = 218119.0892 EELEC = -2802768.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 76156.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526835.3592 EKtot = 532849.4583 EPtot = -2059684.8175 BOND = 22140.1715 ANGLE = 58571.0164 DIHED = 77229.0004 1-4 NB = 25679.6150 1-4 EEL = 341504.6268 VDWAALS = 217491.2245 EELEC = -2802300.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 76157.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526836.0119 EKtot = 532663.5392 EPtot = -2059499.5511 BOND = 22313.1564 ANGLE = 58360.0583 DIHED = 77350.0620 1-4 NB = 25673.6687 1-4 EEL = 341307.4560 VDWAALS = 216743.7151 EELEC = -2801247.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 76158.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526825.3443 EKtot = 533221.2452 EPtot = -2060046.5895 BOND = 22262.2134 ANGLE = 58747.7059 DIHED = 77492.9501 1-4 NB = 25570.5802 1-4 EEL = 341393.9702 VDWAALS = 216623.4102 EELEC = -2802137.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 76159.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526834.5225 EKtot = 533168.6432 EPtot = -2060003.1656 BOND = 22014.4114 ANGLE = 58745.0788 DIHED = 77124.9587 1-4 NB = 25730.7866 1-4 EEL = 341057.9473 VDWAALS = 217470.7161 EELEC = -2802147.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 76160.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526829.3376 EKtot = 533084.4800 EPtot = -2059913.8176 BOND = 21841.5627 ANGLE = 58491.0497 DIHED = 77337.5194 1-4 NB = 25775.2783 1-4 EEL = 341221.3231 VDWAALS = 217706.7067 EELEC = -2802287.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 76161.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526835.3433 EKtot = 532587.2226 EPtot = -2059422.5659 BOND = 22114.1473 ANGLE = 58316.1610 DIHED = 77470.6624 1-4 NB = 25662.2189 1-4 EEL = 341163.6588 VDWAALS = 216560.0785 EELEC = -2800709.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 76162.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526838.9867 EKtot = 533156.9404 EPtot = -2059995.9271 BOND = 21762.0360 ANGLE = 58587.5981 DIHED = 77424.5760 1-4 NB = 25743.1060 1-4 EEL = 341089.3384 VDWAALS = 218129.0893 EELEC = -2802731.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 76163.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526830.4199 EKtot = 531872.0602 EPtot = -2058702.4800 BOND = 22170.7682 ANGLE = 58647.9358 DIHED = 77553.8005 1-4 NB = 25521.6190 1-4 EEL = 340941.2010 VDWAALS = 217327.7505 EELEC = -2800865.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 76164.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526837.5246 EKtot = 532892.4079 EPtot = -2059729.9325 BOND = 22005.2227 ANGLE = 58821.1662 DIHED = 77508.3993 1-4 NB = 25711.2386 1-4 EEL = 341351.7309 VDWAALS = 216981.7684 EELEC = -2802109.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 76165.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526837.8077 EKtot = 532667.5238 EPtot = -2059505.3315 BOND = 22107.3324 ANGLE = 58525.0306 DIHED = 77356.4487 1-4 NB = 25651.0149 1-4 EEL = 341214.5127 VDWAALS = 216737.0078 EELEC = -2801096.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 76166.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526836.5199 EKtot = 532674.4171 EPtot = -2059510.9370 BOND = 21915.8946 ANGLE = 58548.9207 DIHED = 77302.5136 1-4 NB = 25687.3523 1-4 EEL = 341295.3441 VDWAALS = 217552.2765 EELEC = -2801813.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 76167.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526836.3931 EKtot = 532946.3021 EPtot = -2059782.6952 BOND = 22053.1010 ANGLE = 58474.8323 DIHED = 77411.2708 1-4 NB = 25721.1137 1-4 EEL = 341307.6688 VDWAALS = 216745.9787 EELEC = -2801496.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 76168.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526834.3794 EKtot = 533578.7924 EPtot = -2060413.1719 BOND = 22252.2244 ANGLE = 58533.0999 DIHED = 77334.1820 1-4 NB = 25677.7682 1-4 EEL = 340989.1622 VDWAALS = 218233.7993 EELEC = -2803433.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 76169.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526839.6058 EKtot = 533235.6709 EPtot = -2060075.2767 BOND = 22070.9992 ANGLE = 58325.5511 DIHED = 77414.6727 1-4 NB = 25680.7739 1-4 EEL = 341272.7596 VDWAALS = 216751.7374 EELEC = -2801591.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 76170.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526830.3915 EKtot = 533115.5910 EPtot = -2059945.9825 BOND = 22158.8544 ANGLE = 58530.5676 DIHED = 77352.9751 1-4 NB = 25672.6098 1-4 EEL = 341369.1326 VDWAALS = 216553.0902 EELEC = -2801583.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 76171.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526839.4274 EKtot = 533944.4979 EPtot = -2060783.9253 BOND = 22039.6798 ANGLE = 58391.3229 DIHED = 77309.2789 1-4 NB = 25611.7506 1-4 EEL = 340933.6970 VDWAALS = 218089.1002 EELEC = -2803158.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 76172.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526829.8202 EKtot = 533365.8368 EPtot = -2060195.6570 BOND = 22237.4032 ANGLE = 58266.6976 DIHED = 77432.3891 1-4 NB = 25621.4816 1-4 EEL = 341339.4387 VDWAALS = 217177.3965 EELEC = -2802270.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 76173.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526827.3459 EKtot = 533082.2913 EPtot = -2059909.6372 BOND = 22073.1663 ANGLE = 58221.1832 DIHED = 77524.6212 1-4 NB = 25607.1123 1-4 EEL = 341306.7161 VDWAALS = 218924.2422 EELEC = -2803566.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 76174.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526832.4968 EKtot = 532678.5235 EPtot = -2059511.0203 BOND = 22037.1195 ANGLE = 58525.0181 DIHED = 77451.7813 1-4 NB = 25559.3669 1-4 EEL = 341193.5586 VDWAALS = 218459.5957 EELEC = -2802737.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 76175.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526828.4642 EKtot = 532299.4932 EPtot = -2059127.9574 BOND = 22130.9681 ANGLE = 58593.7646 DIHED = 77424.1591 1-4 NB = 25645.0801 1-4 EEL = 341061.7042 VDWAALS = 216634.2766 EELEC = -2800617.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 76176.000 TEMP(K) = 347.68 PRESS = 0.0 Etot = -1526828.1393 EKtot = 531855.1132 EPtot = -2058683.2526 BOND = 21801.0137 ANGLE = 58591.6402 DIHED = 77334.4028 1-4 NB = 25606.4754 1-4 EEL = 341412.0325 VDWAALS = 217470.8250 EELEC = -2800899.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 76177.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526839.2005 EKtot = 533050.2994 EPtot = -2059889.5000 BOND = 22147.2349 ANGLE = 58186.5815 DIHED = 77435.5028 1-4 NB = 25597.5402 1-4 EEL = 341437.8305 VDWAALS = 216690.4200 EELEC = -2801384.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 76178.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526833.9028 EKtot = 532788.3979 EPtot = -2059622.3007 BOND = 21995.6053 ANGLE = 58715.2332 DIHED = 77478.1552 1-4 NB = 25647.9641 1-4 EEL = 341370.1181 VDWAALS = 217239.5425 EELEC = -2802068.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 76179.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526831.8544 EKtot = 533956.3625 EPtot = -2060788.2170 BOND = 21927.6861 ANGLE = 58474.7194 DIHED = 77516.8539 1-4 NB = 25669.5293 1-4 EEL = 341196.0251 VDWAALS = 216562.5389 EELEC = -2802135.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 76180.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526837.5073 EKtot = 533812.4198 EPtot = -2060649.9270 BOND = 21965.2555 ANGLE = 58508.4202 DIHED = 77253.7553 1-4 NB = 25643.8594 1-4 EEL = 341400.7543 VDWAALS = 217560.5073 EELEC = -2802982.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 76181.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526833.9154 EKtot = 533568.3439 EPtot = -2060402.2594 BOND = 21804.5200 ANGLE = 58526.1034 DIHED = 77378.5848 1-4 NB = 25651.5529 1-4 EEL = 341234.5892 VDWAALS = 217260.5110 EELEC = -2802258.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 76182.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526831.1726 EKtot = 533461.8842 EPtot = -2060293.0568 BOND = 22073.2280 ANGLE = 58532.0317 DIHED = 77468.2119 1-4 NB = 25687.5342 1-4 EEL = 341366.5368 VDWAALS = 216311.9699 EELEC = -2801732.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 76183.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526829.0825 EKtot = 532634.9775 EPtot = -2059464.0600 BOND = 22114.8078 ANGLE = 58319.6745 DIHED = 77463.2062 1-4 NB = 25670.3816 1-4 EEL = 341388.9926 VDWAALS = 217213.8253 EELEC = -2801634.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 76184.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526832.6572 EKtot = 533550.1759 EPtot = -2060382.8330 BOND = 22079.8510 ANGLE = 58549.0788 DIHED = 77362.6727 1-4 NB = 25666.7146 1-4 EEL = 341097.8254 VDWAALS = 218250.5135 EELEC = -2803389.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 76185.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526837.4904 EKtot = 532830.0038 EPtot = -2059667.4943 BOND = 21757.9524 ANGLE = 58464.5621 DIHED = 77385.6108 1-4 NB = 25566.2273 1-4 EEL = 341147.0023 VDWAALS = 217165.0374 EELEC = -2801153.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 76186.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526835.4085 EKtot = 533461.9675 EPtot = -2060297.3760 BOND = 22156.6530 ANGLE = 58480.4487 DIHED = 77460.4477 1-4 NB = 25519.3512 1-4 EEL = 341126.6673 VDWAALS = 217604.0314 EELEC = -2802644.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 76187.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526837.1857 EKtot = 532716.7281 EPtot = -2059553.9138 BOND = 22058.3372 ANGLE = 58703.3523 DIHED = 77386.6018 1-4 NB = 25614.5900 1-4 EEL = 341192.7664 VDWAALS = 217112.6960 EELEC = -2801622.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 76188.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526837.0340 EKtot = 532592.8314 EPtot = -2059429.8654 BOND = 22328.1532 ANGLE = 58525.0761 DIHED = 77275.6523 1-4 NB = 25629.6742 1-4 EEL = 341111.9789 VDWAALS = 218409.3051 EELEC = -2802709.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 76189.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526834.1731 EKtot = 532729.7015 EPtot = -2059563.8746 BOND = 22278.7481 ANGLE = 58364.6695 DIHED = 77316.2756 1-4 NB = 25665.0408 1-4 EEL = 341178.4601 VDWAALS = 216370.4393 EELEC = -2800737.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 76190.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526830.2881 EKtot = 533043.7124 EPtot = -2059874.0005 BOND = 21993.2988 ANGLE = 58594.7908 DIHED = 77230.7845 1-4 NB = 25724.2353 1-4 EEL = 341281.8534 VDWAALS = 216969.2050 EELEC = -2801668.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 76191.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526832.6894 EKtot = 533113.5496 EPtot = -2059946.2390 BOND = 22097.9114 ANGLE = 58401.3211 DIHED = 77336.0547 1-4 NB = 25608.1498 1-4 EEL = 341138.7499 VDWAALS = 217755.3067 EELEC = -2802283.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 76192.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526830.3400 EKtot = 532753.2622 EPtot = -2059583.6021 BOND = 22329.6623 ANGLE = 58561.6634 DIHED = 77232.5262 1-4 NB = 25634.3765 1-4 EEL = 341347.0836 VDWAALS = 217184.4118 EELEC = -2801873.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 76193.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526830.6582 EKtot = 532315.8616 EPtot = -2059146.5198 BOND = 22140.8009 ANGLE = 58559.3616 DIHED = 77441.9364 1-4 NB = 25707.4335 1-4 EEL = 341183.9743 VDWAALS = 217126.6062 EELEC = -2801306.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 76194.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526831.5144 EKtot = 533245.3243 EPtot = -2060076.8386 BOND = 22097.3794 ANGLE = 58638.3395 DIHED = 77415.5903 1-4 NB = 25756.2052 1-4 EEL = 341610.2000 VDWAALS = 217115.3975 EELEC = -2802709.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 76195.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526829.8676 EKtot = 532780.1050 EPtot = -2059609.9726 BOND = 21990.4450 ANGLE = 58550.3512 DIHED = 77589.6487 1-4 NB = 25566.9273 1-4 EEL = 341292.0330 VDWAALS = 217631.7501 EELEC = -2802231.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 76196.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526829.6751 EKtot = 533263.4341 EPtot = -2060093.1092 BOND = 22304.1196 ANGLE = 58693.6837 DIHED = 77358.0772 1-4 NB = 25671.3420 1-4 EEL = 341226.7468 VDWAALS = 215647.3027 EELEC = -2800994.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 76197.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526833.9583 EKtot = 533541.1397 EPtot = -2060375.0980 BOND = 22239.6813 ANGLE = 58260.5534 DIHED = 77436.6522 1-4 NB = 25837.2232 1-4 EEL = 341388.6084 VDWAALS = 217099.5801 EELEC = -2802637.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 76198.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526837.3873 EKtot = 534116.2584 EPtot = -2060953.6457 BOND = 22054.8547 ANGLE = 58720.2022 DIHED = 77200.2202 1-4 NB = 25642.3410 1-4 EEL = 341400.5122 VDWAALS = 217552.6598 EELEC = -2803524.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 76199.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526834.5964 EKtot = 533115.1488 EPtot = -2059949.7452 BOND = 22142.4018 ANGLE = 58486.1555 DIHED = 77443.7146 1-4 NB = 25683.2958 1-4 EEL = 341197.9371 VDWAALS = 216634.9452 EELEC = -2801538.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 76200.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526837.4709 EKtot = 533189.3147 EPtot = -2060026.7856 BOND = 22012.2804 ANGLE = 58275.3470 DIHED = 77521.6793 1-4 NB = 25741.5380 1-4 EEL = 341413.8926 VDWAALS = 217616.7913 EELEC = -2802608.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 76201.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526832.2389 EKtot = 532412.1225 EPtot = -2059244.3614 BOND = 22291.2839 ANGLE = 58321.6611 DIHED = 77241.3136 1-4 NB = 25565.1734 1-4 EEL = 340998.1217 VDWAALS = 216837.5198 EELEC = -2800499.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 76202.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526830.9458 EKtot = 533247.1875 EPtot = -2060078.1333 BOND = 22059.0605 ANGLE = 58472.9956 DIHED = 77425.2251 1-4 NB = 25531.4990 1-4 EEL = 340769.8975 VDWAALS = 217245.3446 EELEC = -2801582.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 76203.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526834.9423 EKtot = 532926.4471 EPtot = -2059761.3894 BOND = 22107.0769 ANGLE = 58399.6025 DIHED = 77505.7069 1-4 NB = 25652.1026 1-4 EEL = 341317.4246 VDWAALS = 216763.0636 EELEC = -2801506.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 76204.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526835.9297 EKtot = 533538.7893 EPtot = -2060374.7190 BOND = 22310.8269 ANGLE = 58004.3897 DIHED = 77379.1365 1-4 NB = 25673.4749 1-4 EEL = 341369.2259 VDWAALS = 217422.7139 EELEC = -2802534.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 76205.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526833.6820 EKtot = 533195.8655 EPtot = -2060029.5476 BOND = 22096.8419 ANGLE = 58408.2669 DIHED = 77548.0942 1-4 NB = 25533.3942 1-4 EEL = 341220.7229 VDWAALS = 217114.6071 EELEC = -2801951.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 76206.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526835.3769 EKtot = 533205.9483 EPtot = -2060041.3252 BOND = 22289.1044 ANGLE = 58382.7176 DIHED = 77380.6675 1-4 NB = 25545.3594 1-4 EEL = 341166.9453 VDWAALS = 216728.4869 EELEC = -2801534.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 76207.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526836.5065 EKtot = 532174.1650 EPtot = -2059010.6715 BOND = 22069.2882 ANGLE = 58592.2171 DIHED = 77457.2743 1-4 NB = 25691.9028 1-4 EEL = 341366.6458 VDWAALS = 216225.8395 EELEC = -2800413.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 76208.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526837.1452 EKtot = 533588.1638 EPtot = -2060425.3090 BOND = 21728.4087 ANGLE = 58501.9112 DIHED = 77331.7513 1-4 NB = 25689.1515 1-4 EEL = 341265.3984 VDWAALS = 218828.2275 EELEC = -2803770.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 76209.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526829.3580 EKtot = 533131.6544 EPtot = -2059961.0124 BOND = 22096.1471 ANGLE = 58484.3525 DIHED = 77439.2592 1-4 NB = 25626.1064 1-4 EEL = 341314.8995 VDWAALS = 217625.2618 EELEC = -2802547.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 76210.000 TEMP(K) = 347.49 PRESS = 0.0 Etot = -1526828.1566 EKtot = 531565.7967 EPtot = -2058393.9532 BOND = 22143.2225 ANGLE = 58694.7315 DIHED = 77325.1157 1-4 NB = 25741.3309 1-4 EEL = 341564.6897 VDWAALS = 217165.5593 EELEC = -2801028.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 76211.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526830.1643 EKtot = 533421.5358 EPtot = -2060251.7001 BOND = 22119.0342 ANGLE = 58753.2120 DIHED = 77327.6240 1-4 NB = 25683.3925 1-4 EEL = 341261.9237 VDWAALS = 217881.9339 EELEC = -2803278.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 76212.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526837.0150 EKtot = 533988.2323 EPtot = -2060825.2473 BOND = 22054.2497 ANGLE = 58398.8031 DIHED = 77577.0783 1-4 NB = 25653.4137 1-4 EEL = 341484.9009 VDWAALS = 217222.8195 EELEC = -2803216.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 76213.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526829.1232 EKtot = 532790.5287 EPtot = -2059619.6519 BOND = 22174.8124 ANGLE = 58461.4268 DIHED = 77518.8221 1-4 NB = 25614.6505 1-4 EEL = 341285.4442 VDWAALS = 217603.3376 EELEC = -2802278.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 76214.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526830.6871 EKtot = 533316.5514 EPtot = -2060147.2385 BOND = 21981.5482 ANGLE = 58429.8665 DIHED = 77350.8424 1-4 NB = 25636.1810 1-4 EEL = 341299.9415 VDWAALS = 216982.3136 EELEC = -2801827.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 76215.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526831.6557 EKtot = 533034.6797 EPtot = -2059866.3355 BOND = 22035.1009 ANGLE = 58536.5884 DIHED = 77491.5488 1-4 NB = 25700.7978 1-4 EEL = 341384.3908 VDWAALS = 216528.3336 EELEC = -2801543.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 76216.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526834.4009 EKtot = 532660.3114 EPtot = -2059494.7123 BOND = 22072.9166 ANGLE = 58475.5644 DIHED = 77515.5501 1-4 NB = 25675.5361 1-4 EEL = 341344.9196 VDWAALS = 217371.4202 EELEC = -2801950.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 76217.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526833.7509 EKtot = 533414.9215 EPtot = -2060248.6725 BOND = 21916.4628 ANGLE = 58305.7808 DIHED = 77299.3779 1-4 NB = 25735.1110 1-4 EEL = 341759.8538 VDWAALS = 217750.0086 EELEC = -2803015.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 76218.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526833.9515 EKtot = 533140.9506 EPtot = -2059974.9021 BOND = 22010.8976 ANGLE = 58510.3790 DIHED = 77462.9701 1-4 NB = 25653.8455 1-4 EEL = 341060.0661 VDWAALS = 217772.7850 EELEC = -2802445.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 76219.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526830.7078 EKtot = 532642.2761 EPtot = -2059472.9839 BOND = 22073.1031 ANGLE = 58434.1925 DIHED = 77436.5747 1-4 NB = 25663.1127 1-4 EEL = 340967.5165 VDWAALS = 216529.1584 EELEC = -2800576.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 76220.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526833.1666 EKtot = 533597.0058 EPtot = -2060430.1724 BOND = 22109.9634 ANGLE = 58619.0498 DIHED = 77358.0031 1-4 NB = 25581.9352 1-4 EEL = 341467.4366 VDWAALS = 217048.3027 EELEC = -2802614.8633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 76221.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526829.2431 EKtot = 533171.7167 EPtot = -2060000.9599 BOND = 22343.1146 ANGLE = 58380.2880 DIHED = 77272.4084 1-4 NB = 25718.1714 1-4 EEL = 341236.9713 VDWAALS = 217026.3578 EELEC = -2801978.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 76222.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526828.7144 EKtot = 532865.8268 EPtot = -2059694.5412 BOND = 22057.0049 ANGLE = 58628.4811 DIHED = 77348.5698 1-4 NB = 25790.3794 1-4 EEL = 341434.2668 VDWAALS = 218200.2464 EELEC = -2803153.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 76223.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526828.5858 EKtot = 533031.5494 EPtot = -2059860.1352 BOND = 22147.9216 ANGLE = 58494.8077 DIHED = 77562.2779 1-4 NB = 25676.6407 1-4 EEL = 341354.1015 VDWAALS = 217901.6437 EELEC = -2802997.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 76224.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526830.0771 EKtot = 533036.5979 EPtot = -2059866.6750 BOND = 22029.8354 ANGLE = 58622.7371 DIHED = 77376.9303 1-4 NB = 25681.2591 1-4 EEL = 341179.7323 VDWAALS = 216880.3661 EELEC = -2801637.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 76225.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526830.7640 EKtot = 532619.3581 EPtot = -2059450.1220 BOND = 22165.0571 ANGLE = 58440.2686 DIHED = 77316.1578 1-4 NB = 25674.7989 1-4 EEL = 341275.6793 VDWAALS = 216130.2091 EELEC = -2800452.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 76226.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526832.3040 EKtot = 533594.8325 EPtot = -2060427.1366 BOND = 21951.9053 ANGLE = 58466.0650 DIHED = 77294.9138 1-4 NB = 25838.4372 1-4 EEL = 341293.8026 VDWAALS = 216644.9341 EELEC = -2801917.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 76227.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526836.5591 EKtot = 533051.2574 EPtot = -2059887.8165 BOND = 21995.6263 ANGLE = 58816.3981 DIHED = 77464.1099 1-4 NB = 25686.5644 1-4 EEL = 341089.0016 VDWAALS = 217687.3841 EELEC = -2802626.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 76228.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526827.0639 EKtot = 532375.5059 EPtot = -2059202.5698 BOND = 22077.1747 ANGLE = 58761.0404 DIHED = 77438.7261 1-4 NB = 25750.2790 1-4 EEL = 341078.1917 VDWAALS = 216116.1641 EELEC = -2800424.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 76229.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526834.1133 EKtot = 533529.0301 EPtot = -2060363.1434 BOND = 22333.2399 ANGLE = 58464.8032 DIHED = 77396.9790 1-4 NB = 25658.7384 1-4 EEL = 340987.7563 VDWAALS = 216972.7151 EELEC = -2802177.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 76230.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526834.7978 EKtot = 533884.2823 EPtot = -2060719.0801 BOND = 22188.0240 ANGLE = 58569.4458 DIHED = 77309.2913 1-4 NB = 25548.8298 1-4 EEL = 341027.2719 VDWAALS = 216886.9284 EELEC = -2802248.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 76231.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526828.6858 EKtot = 533131.8361 EPtot = -2059960.5219 BOND = 22075.6361 ANGLE = 58486.2747 DIHED = 77411.1026 1-4 NB = 25861.1603 1-4 EEL = 341563.7564 VDWAALS = 216332.9614 EELEC = -2801691.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 76232.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526829.7047 EKtot = 532798.5250 EPtot = -2059628.2296 BOND = 22075.0185 ANGLE = 58473.6402 DIHED = 77424.0351 1-4 NB = 25671.3428 1-4 EEL = 341261.5286 VDWAALS = 217356.6937 EELEC = -2801890.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 76233.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526832.6303 EKtot = 533436.2923 EPtot = -2060268.9227 BOND = 22208.1403 ANGLE = 58603.5722 DIHED = 77427.5864 1-4 NB = 25404.3467 1-4 EEL = 341152.1816 VDWAALS = 217398.7273 EELEC = -2802463.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 76234.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526831.2999 EKtot = 533184.6884 EPtot = -2060015.9882 BOND = 22122.3681 ANGLE = 58579.5059 DIHED = 77513.2900 1-4 NB = 25708.0952 1-4 EEL = 341300.5586 VDWAALS = 216799.5412 EELEC = -2802039.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 76235.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526831.0195 EKtot = 533878.7926 EPtot = -2060709.8121 BOND = 21945.2131 ANGLE = 58718.4308 DIHED = 77620.0140 1-4 NB = 25744.4566 1-4 EEL = 341353.3448 VDWAALS = 217328.7566 EELEC = -2803420.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 76236.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526833.9675 EKtot = 533085.2252 EPtot = -2059919.1927 BOND = 22215.0725 ANGLE = 58570.2373 DIHED = 77355.8188 1-4 NB = 25603.6184 1-4 EEL = 341139.6256 VDWAALS = 217146.6879 EELEC = -2801950.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 76237.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526830.9744 EKtot = 532880.4534 EPtot = -2059711.4278 BOND = 22123.1071 ANGLE = 58620.3113 DIHED = 77249.3929 1-4 NB = 25729.9376 1-4 EEL = 341169.2478 VDWAALS = 217070.7045 EELEC = -2801674.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 76238.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526829.3056 EKtot = 531937.7197 EPtot = -2058767.0253 BOND = 22273.0345 ANGLE = 58789.7407 DIHED = 77357.0023 1-4 NB = 25562.3724 1-4 EEL = 341109.5387 VDWAALS = 217520.6176 EELEC = -2801379.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 76239.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526829.9757 EKtot = 532539.6410 EPtot = -2059369.6167 BOND = 22118.9206 ANGLE = 58403.8960 DIHED = 77506.4337 1-4 NB = 25705.8340 1-4 EEL = 341428.8064 VDWAALS = 217197.2178 EELEC = -2801730.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 76240.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526830.6579 EKtot = 533456.7027 EPtot = -2060287.3606 BOND = 21909.6667 ANGLE = 58412.5426 DIHED = 77443.2861 1-4 NB = 25548.9231 1-4 EEL = 341135.8534 VDWAALS = 218164.9248 EELEC = -2802902.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 76241.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526825.0279 EKtot = 533289.7543 EPtot = -2060114.7822 BOND = 22288.3964 ANGLE = 58243.3262 DIHED = 77329.1278 1-4 NB = 25722.0375 1-4 EEL = 341225.3366 VDWAALS = 217536.7949 EELEC = -2802459.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 76242.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526831.2266 EKtot = 532328.9046 EPtot = -2059160.1313 BOND = 21989.4004 ANGLE = 58555.2682 DIHED = 77413.2489 1-4 NB = 25608.1194 1-4 EEL = 341174.9491 VDWAALS = 217133.0534 EELEC = -2801034.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 76243.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526828.7326 EKtot = 532910.4243 EPtot = -2059739.1569 BOND = 22169.4522 ANGLE = 58611.1421 DIHED = 77451.4724 1-4 NB = 25682.8389 1-4 EEL = 340935.7680 VDWAALS = 216547.4316 EELEC = -2801137.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 76244.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526829.2530 EKtot = 533047.7384 EPtot = -2059876.9914 BOND = 22338.7855 ANGLE = 58459.2857 DIHED = 77332.4469 1-4 NB = 25741.9863 1-4 EEL = 341078.4629 VDWAALS = 217734.3162 EELEC = -2802562.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 76245.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526832.5287 EKtot = 533137.5413 EPtot = -2059970.0700 BOND = 22110.7099 ANGLE = 58787.2930 DIHED = 77544.8296 1-4 NB = 25731.2172 1-4 EEL = 341158.2043 VDWAALS = 216887.1768 EELEC = -2802189.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 76246.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526833.9157 EKtot = 533118.1930 EPtot = -2059952.1087 BOND = 22132.8971 ANGLE = 58446.9414 DIHED = 77535.2759 1-4 NB = 25737.2870 1-4 EEL = 341091.3931 VDWAALS = 217928.2248 EELEC = -2802824.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 76247.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526831.8635 EKtot = 533458.2681 EPtot = -2060290.1316 BOND = 22273.9075 ANGLE = 58713.6362 DIHED = 77388.3108 1-4 NB = 25631.9475 1-4 EEL = 340858.5222 VDWAALS = 216256.3759 EELEC = -2801412.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 76248.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526830.9631 EKtot = 533638.8479 EPtot = -2060469.8110 BOND = 21826.3736 ANGLE = 58543.0740 DIHED = 77450.7585 1-4 NB = 25754.2058 1-4 EEL = 341446.5929 VDWAALS = 216745.5633 EELEC = -2802236.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 76249.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526827.7750 EKtot = 533222.1440 EPtot = -2060049.9190 BOND = 22243.5951 ANGLE = 58617.0594 DIHED = 77225.9823 1-4 NB = 25703.7247 1-4 EEL = 341239.7386 VDWAALS = 217680.0202 EELEC = -2802760.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 76250.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526825.5219 EKtot = 532965.9355 EPtot = -2059791.4574 BOND = 22224.1911 ANGLE = 58968.4978 DIHED = 77487.6808 1-4 NB = 25660.4892 1-4 EEL = 340905.3074 VDWAALS = 216553.6786 EELEC = -2801591.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 76251.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526829.3347 EKtot = 533110.5591 EPtot = -2059939.8938 BOND = 21941.2634 ANGLE = 58717.1447 DIHED = 77390.5669 1-4 NB = 25732.8148 1-4 EEL = 341173.6969 VDWAALS = 216764.0606 EELEC = -2801659.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 76252.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526827.7044 EKtot = 532458.0005 EPtot = -2059285.7049 BOND = 22175.7764 ANGLE = 58726.7418 DIHED = 77262.4552 1-4 NB = 25785.1741 1-4 EEL = 341301.9079 VDWAALS = 217054.6233 EELEC = -2801592.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 76253.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526832.7744 EKtot = 533589.6273 EPtot = -2060422.4017 BOND = 22106.7850 ANGLE = 58487.3222 DIHED = 77382.9621 1-4 NB = 25742.7685 1-4 EEL = 341280.1331 VDWAALS = 216882.5859 EELEC = -2802304.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 76254.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526828.8416 EKtot = 533430.9495 EPtot = -2060259.7911 BOND = 22413.1947 ANGLE = 58598.3190 DIHED = 77479.7070 1-4 NB = 25658.5414 1-4 EEL = 341117.8739 VDWAALS = 216639.4405 EELEC = -2802166.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 76255.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526832.3231 EKtot = 533216.8535 EPtot = -2060049.1766 BOND = 22173.7568 ANGLE = 58686.5418 DIHED = 77456.7129 1-4 NB = 25612.0871 1-4 EEL = 341164.3948 VDWAALS = 217269.1283 EELEC = -2802411.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 76256.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526823.8567 EKtot = 532032.1583 EPtot = -2058856.0150 BOND = 22216.6861 ANGLE = 58516.7674 DIHED = 77214.9056 1-4 NB = 25658.5530 1-4 EEL = 341189.9277 VDWAALS = 218113.4250 EELEC = -2801766.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 76257.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526833.7069 EKtot = 533010.7383 EPtot = -2059844.4452 BOND = 22321.5758 ANGLE = 58547.5644 DIHED = 77552.7633 1-4 NB = 25563.0955 1-4 EEL = 341108.0911 VDWAALS = 216645.8696 EELEC = -2801583.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 76258.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526827.5521 EKtot = 532161.6774 EPtot = -2058989.2296 BOND = 22100.0424 ANGLE = 58679.1917 DIHED = 77494.0694 1-4 NB = 25798.3517 1-4 EEL = 341173.7436 VDWAALS = 217893.3932 EELEC = -2802128.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 76259.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526830.3177 EKtot = 533302.5965 EPtot = -2060132.9141 BOND = 22069.1706 ANGLE = 58643.3381 DIHED = 77281.9722 1-4 NB = 25743.5773 1-4 EEL = 341039.4462 VDWAALS = 217150.6153 EELEC = -2802061.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 76260.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526831.5080 EKtot = 533572.9520 EPtot = -2060404.4600 BOND = 21910.8038 ANGLE = 58718.8149 DIHED = 77527.5134 1-4 NB = 25756.7063 1-4 EEL = 341315.1287 VDWAALS = 218708.9589 EELEC = -2804342.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 76261.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526831.7965 EKtot = 533004.3629 EPtot = -2059836.1594 BOND = 22086.9493 ANGLE = 58397.6905 DIHED = 77412.5967 1-4 NB = 25668.9516 1-4 EEL = 341211.2802 VDWAALS = 218227.1567 EELEC = -2802840.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 76262.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526829.8800 EKtot = 532335.3494 EPtot = -2059165.2295 BOND = 22010.1546 ANGLE = 58635.4898 DIHED = 77431.2941 1-4 NB = 25668.9683 1-4 EEL = 341176.0839 VDWAALS = 216894.6984 EELEC = -2800981.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 76263.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526824.5706 EKtot = 532826.8502 EPtot = -2059651.4208 BOND = 22291.8940 ANGLE = 58466.9847 DIHED = 77580.0617 1-4 NB = 25605.6655 1-4 EEL = 340872.9706 VDWAALS = 217492.9617 EELEC = -2801961.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 76264.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526825.9629 EKtot = 532710.1950 EPtot = -2059536.1579 BOND = 22189.2921 ANGLE = 58757.3626 DIHED = 77367.1170 1-4 NB = 25622.3198 1-4 EEL = 341257.9934 VDWAALS = 216914.8519 EELEC = -2801645.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 76265.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526841.9611 EKtot = 533522.4826 EPtot = -2060364.4437 BOND = 22082.1145 ANGLE = 58573.5442 DIHED = 77458.3484 1-4 NB = 25548.8705 1-4 EEL = 341058.6431 VDWAALS = 216602.8689 EELEC = -2801688.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 76266.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526831.3364 EKtot = 532774.1397 EPtot = -2059605.4762 BOND = 22245.4234 ANGLE = 58549.9857 DIHED = 77415.5853 1-4 NB = 25739.4950 1-4 EEL = 341282.9163 VDWAALS = 217542.7913 EELEC = -2802381.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 76267.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526833.7032 EKtot = 532908.1633 EPtot = -2059741.8665 BOND = 22164.8629 ANGLE = 58779.7171 DIHED = 77409.5687 1-4 NB = 25740.8786 1-4 EEL = 340894.2669 VDWAALS = 215767.1115 EELEC = -2800498.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 76268.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526832.3745 EKtot = 533179.6994 EPtot = -2060012.0738 BOND = 22268.5527 ANGLE = 58474.9926 DIHED = 77621.7998 1-4 NB = 25628.2817 1-4 EEL = 341207.5594 VDWAALS = 216988.8977 EELEC = -2802202.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 76269.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526837.2134 EKtot = 532877.4189 EPtot = -2059714.6322 BOND = 22054.1325 ANGLE = 58717.8309 DIHED = 77551.2268 1-4 NB = 25657.9820 1-4 EEL = 341119.6683 VDWAALS = 217765.0466 EELEC = -2802580.5193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 76270.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526831.5979 EKtot = 533174.3799 EPtot = -2060005.9777 BOND = 22032.8058 ANGLE = 58613.6500 DIHED = 77632.7431 1-4 NB = 25725.9251 1-4 EEL = 341222.9478 VDWAALS = 216834.6808 EELEC = -2802068.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 76271.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526825.9994 EKtot = 533689.9045 EPtot = -2060515.9039 BOND = 22124.1442 ANGLE = 58460.8146 DIHED = 77389.4153 1-4 NB = 25626.1330 1-4 EEL = 341490.2725 VDWAALS = 217955.6930 EELEC = -2803562.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 76272.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526831.1561 EKtot = 533890.5064 EPtot = -2060721.6625 BOND = 22071.6443 ANGLE = 58320.0426 DIHED = 77475.0924 1-4 NB = 25791.3631 1-4 EEL = 341161.0774 VDWAALS = 218233.3072 EELEC = -2803774.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 76273.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526826.7323 EKtot = 532164.0581 EPtot = -2058990.7904 BOND = 22252.4325 ANGLE = 58538.9040 DIHED = 77342.4051 1-4 NB = 25813.1220 1-4 EEL = 341155.1873 VDWAALS = 217610.8450 EELEC = -2801703.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 76274.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526835.8254 EKtot = 533458.2884 EPtot = -2060294.1138 BOND = 22059.1357 ANGLE = 58416.3245 DIHED = 77573.2432 1-4 NB = 25653.7402 1-4 EEL = 341286.3706 VDWAALS = 217745.1423 EELEC = -2803028.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 76275.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526828.8513 EKtot = 533228.4982 EPtot = -2060057.3496 BOND = 22067.9084 ANGLE = 58754.3014 DIHED = 77569.1323 1-4 NB = 25650.4040 1-4 EEL = 341235.0864 VDWAALS = 217933.1868 EELEC = -2803267.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 76276.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526835.0281 EKtot = 533496.0607 EPtot = -2060331.0888 BOND = 22167.3288 ANGLE = 58079.2373 DIHED = 77360.4239 1-4 NB = 25765.0716 1-4 EEL = 341193.9259 VDWAALS = 216309.7461 EELEC = -2801206.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 76277.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526835.0628 EKtot = 532735.7093 EPtot = -2059570.7721 BOND = 21981.5155 ANGLE = 58534.2371 DIHED = 77394.1482 1-4 NB = 25736.9032 1-4 EEL = 340975.8459 VDWAALS = 218053.0111 EELEC = -2802246.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 76278.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526828.7215 EKtot = 532880.3590 EPtot = -2059709.0805 BOND = 21942.1960 ANGLE = 58766.1789 DIHED = 77535.0417 1-4 NB = 25552.2388 1-4 EEL = 340935.9648 VDWAALS = 216603.6383 EELEC = -2801044.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 76279.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526831.5778 EKtot = 533242.3904 EPtot = -2060073.9683 BOND = 22115.6340 ANGLE = 58550.9041 DIHED = 77303.3244 1-4 NB = 25630.0781 1-4 EEL = 341225.1900 VDWAALS = 218176.6747 EELEC = -2803075.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 76280.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526820.7326 EKtot = 532075.6391 EPtot = -2058896.3717 BOND = 22083.5584 ANGLE = 58595.7118 DIHED = 77476.5935 1-4 NB = 25727.5382 1-4 EEL = 341093.0407 VDWAALS = 216329.3333 EELEC = -2800202.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 76281.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526831.9556 EKtot = 533568.7808 EPtot = -2060400.7363 BOND = 21976.2677 ANGLE = 58320.8215 DIHED = 77384.6237 1-4 NB = 25621.7100 1-4 EEL = 341074.8726 VDWAALS = 216289.4590 EELEC = -2801068.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 76282.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526824.0829 EKtot = 532044.0045 EPtot = -2058868.0874 BOND = 22164.2702 ANGLE = 58572.1847 DIHED = 77278.6035 1-4 NB = 25695.6306 1-4 EEL = 340787.1704 VDWAALS = 215798.0251 EELEC = -2799163.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 76283.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526834.2750 EKtot = 533908.5908 EPtot = -2060742.8658 BOND = 22297.2745 ANGLE = 58460.1031 DIHED = 77381.9256 1-4 NB = 25597.6604 1-4 EEL = 340993.0372 VDWAALS = 218384.5749 EELEC = -2803857.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 76284.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526831.9539 EKtot = 533073.1734 EPtot = -2059905.1274 BOND = 22211.5616 ANGLE = 58857.4282 DIHED = 77341.8612 1-4 NB = 25625.8599 1-4 EEL = 340990.1154 VDWAALS = 217525.6814 EELEC = -2802457.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 76285.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526834.4598 EKtot = 533224.5664 EPtot = -2060059.0262 BOND = 22098.1063 ANGLE = 58545.2552 DIHED = 77476.3209 1-4 NB = 25776.5538 1-4 EEL = 341293.5614 VDWAALS = 218159.5298 EELEC = -2803408.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 76286.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526827.6109 EKtot = 533093.1059 EPtot = -2059920.7168 BOND = 21981.1420 ANGLE = 58644.3980 DIHED = 77377.4113 1-4 NB = 25669.0269 1-4 EEL = 341020.6174 VDWAALS = 217557.4674 EELEC = -2802170.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 76287.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526832.5283 EKtot = 532621.9327 EPtot = -2059454.4610 BOND = 22094.5341 ANGLE = 58731.8220 DIHED = 77517.6787 1-4 NB = 25684.8139 1-4 EEL = 341230.3903 VDWAALS = 216550.3831 EELEC = -2801264.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 76288.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526826.7792 EKtot = 532671.6908 EPtot = -2059498.4700 BOND = 21890.2367 ANGLE = 58629.8995 DIHED = 77523.8367 1-4 NB = 25611.5569 1-4 EEL = 341422.6761 VDWAALS = 217396.4429 EELEC = -2801973.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 76289.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526828.5941 EKtot = 532590.3137 EPtot = -2059418.9079 BOND = 22117.0963 ANGLE = 58688.8269 DIHED = 77269.9607 1-4 NB = 25660.5669 1-4 EEL = 341191.8427 VDWAALS = 217715.6882 EELEC = -2802062.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 76290.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526828.6009 EKtot = 533165.6547 EPtot = -2059994.2556 BOND = 21963.3816 ANGLE = 58500.3780 DIHED = 77324.2430 1-4 NB = 25718.1943 1-4 EEL = 341267.5316 VDWAALS = 217371.5714 EELEC = -2802139.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 76291.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526825.3053 EKtot = 533596.0614 EPtot = -2060421.3667 BOND = 22011.4452 ANGLE = 58683.2368 DIHED = 77343.8896 1-4 NB = 25535.8441 1-4 EEL = 341032.6426 VDWAALS = 217767.4295 EELEC = -2802795.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 76292.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526822.9967 EKtot = 532859.0667 EPtot = -2059682.0634 BOND = 22245.5158 ANGLE = 58595.9567 DIHED = 77436.2214 1-4 NB = 25698.0487 1-4 EEL = 341164.6713 VDWAALS = 218360.8636 EELEC = -2803183.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 76293.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526829.3491 EKtot = 533064.5279 EPtot = -2059893.8770 BOND = 22089.9110 ANGLE = 58242.4360 DIHED = 77454.2875 1-4 NB = 25779.2529 1-4 EEL = 341280.2377 VDWAALS = 216086.3954 EELEC = -2800826.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 76294.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526832.6984 EKtot = 532343.7625 EPtot = -2059176.4608 BOND = 21898.0222 ANGLE = 58377.2910 DIHED = 77383.4110 1-4 NB = 25738.9432 1-4 EEL = 341192.5742 VDWAALS = 217655.7486 EELEC = -2801422.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 76295.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526831.1986 EKtot = 532093.3146 EPtot = -2058924.5132 BOND = 22052.5121 ANGLE = 58700.6992 DIHED = 77443.4329 1-4 NB = 25670.7461 1-4 EEL = 341094.3693 VDWAALS = 216882.2739 EELEC = -2800768.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 76296.000 TEMP(K) = 347.55 PRESS = 0.0 Etot = -1526830.7262 EKtot = 531657.6227 EPtot = -2058488.3488 BOND = 22134.0323 ANGLE = 58981.9257 DIHED = 77639.9006 1-4 NB = 25580.9631 1-4 EEL = 341179.9307 VDWAALS = 217000.3196 EELEC = -2801005.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 76297.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526838.3479 EKtot = 533640.3983 EPtot = -2060478.7462 BOND = 22146.9988 ANGLE = 58573.0938 DIHED = 77492.2206 1-4 NB = 25610.9644 1-4 EEL = 341298.7100 VDWAALS = 217867.2563 EELEC = -2803467.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 76298.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526835.3307 EKtot = 533064.3576 EPtot = -2059899.6883 BOND = 21953.1810 ANGLE = 58866.7984 DIHED = 77416.5854 1-4 NB = 25697.6665 1-4 EEL = 341352.8792 VDWAALS = 217544.8698 EELEC = -2802731.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 76299.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526827.5774 EKtot = 533044.9981 EPtot = -2059872.5756 BOND = 22297.9688 ANGLE = 58784.4782 DIHED = 77584.5183 1-4 NB = 25513.2444 1-4 EEL = 340897.2227 VDWAALS = 216274.2279 EELEC = -2801224.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 76300.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526829.7150 EKtot = 533253.8007 EPtot = -2060083.5157 BOND = 22184.5396 ANGLE = 58684.9120 DIHED = 77522.7339 1-4 NB = 25664.7347 1-4 EEL = 341160.6942 VDWAALS = 216379.5722 EELEC = -2801680.7022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 76301.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526827.2869 EKtot = 533167.1305 EPtot = -2059994.4174 BOND = 22026.5604 ANGLE = 58786.5879 DIHED = 77499.9602 1-4 NB = 25704.9492 1-4 EEL = 341182.1899 VDWAALS = 217421.1392 EELEC = -2802615.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 76302.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526833.9788 EKtot = 532879.9610 EPtot = -2059713.9398 BOND = 22292.5110 ANGLE = 58293.4795 DIHED = 77474.4886 1-4 NB = 25565.6004 1-4 EEL = 341024.0587 VDWAALS = 216438.9504 EELEC = -2800803.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 76303.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526828.2173 EKtot = 532747.6477 EPtot = -2059575.8650 BOND = 22059.5566 ANGLE = 58575.9232 DIHED = 77258.2757 1-4 NB = 25682.4150 1-4 EEL = 341233.2634 VDWAALS = 217594.2364 EELEC = -2801979.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 76304.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526832.7010 EKtot = 532281.1694 EPtot = -2059113.8704 BOND = 22218.4211 ANGLE = 58308.7738 DIHED = 77537.2052 1-4 NB = 25511.2334 1-4 EEL = 341086.5466 VDWAALS = 217697.4517 EELEC = -2801473.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 76305.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526830.5861 EKtot = 533722.3414 EPtot = -2060552.9275 BOND = 22074.3276 ANGLE = 58376.7855 DIHED = 77374.3577 1-4 NB = 25640.2664 1-4 EEL = 341257.9626 VDWAALS = 217982.4119 EELEC = -2803259.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 76306.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526836.2035 EKtot = 533171.0741 EPtot = -2060007.2776 BOND = 21951.4577 ANGLE = 58538.1637 DIHED = 77433.7300 1-4 NB = 25742.4057 1-4 EEL = 341048.0392 VDWAALS = 216902.4925 EELEC = -2801623.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 76307.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526830.9327 EKtot = 533816.4351 EPtot = -2060647.3678 BOND = 21995.8912 ANGLE = 58690.8352 DIHED = 77363.1152 1-4 NB = 25646.4548 1-4 EEL = 341073.5133 VDWAALS = 217127.4650 EELEC = -2802544.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 76308.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526826.3686 EKtot = 533906.7984 EPtot = -2060733.1669 BOND = 21909.7908 ANGLE = 58827.2315 DIHED = 77462.0688 1-4 NB = 25742.0069 1-4 EEL = 341229.5649 VDWAALS = 217881.7871 EELEC = -2803785.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 76309.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526829.4568 EKtot = 533351.4617 EPtot = -2060180.9186 BOND = 22018.4227 ANGLE = 58559.7198 DIHED = 77359.6735 1-4 NB = 25659.7054 1-4 EEL = 341039.7095 VDWAALS = 217558.3646 EELEC = -2802376.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 76310.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526833.5865 EKtot = 532717.3045 EPtot = -2059550.8910 BOND = 21968.0668 ANGLE = 58249.1000 DIHED = 77379.1395 1-4 NB = 25631.5390 1-4 EEL = 341130.0687 VDWAALS = 216544.7911 EELEC = -2800453.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 76311.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526831.3759 EKtot = 533015.4808 EPtot = -2059846.8566 BOND = 22245.2601 ANGLE = 58708.8228 DIHED = 77396.4830 1-4 NB = 25544.5853 1-4 EEL = 340815.7381 VDWAALS = 216600.5110 EELEC = -2801158.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 76312.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526833.5300 EKtot = 533456.0261 EPtot = -2060289.5562 BOND = 22020.8537 ANGLE = 58748.7056 DIHED = 77349.6343 1-4 NB = 25831.6375 1-4 EEL = 341190.2041 VDWAALS = 217988.3009 EELEC = -2803418.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 76313.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526829.3629 EKtot = 533204.8531 EPtot = -2060034.2160 BOND = 22165.8902 ANGLE = 58425.7293 DIHED = 77255.6824 1-4 NB = 25724.7609 1-4 EEL = 341170.3086 VDWAALS = 216902.5230 EELEC = -2801679.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 76314.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526832.0878 EKtot = 533021.5310 EPtot = -2059853.6188 BOND = 22013.4352 ANGLE = 58781.9549 DIHED = 77367.1775 1-4 NB = 25491.0922 1-4 EEL = 340775.5275 VDWAALS = 216393.8246 EELEC = -2800676.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 76315.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526830.2287 EKtot = 532928.9529 EPtot = -2059759.1816 BOND = 21977.2107 ANGLE = 58763.5160 DIHED = 77361.6814 1-4 NB = 25648.6235 1-4 EEL = 341160.1026 VDWAALS = 216436.5616 EELEC = -2801106.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 76316.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526823.4369 EKtot = 533192.5500 EPtot = -2060015.9869 BOND = 21842.3669 ANGLE = 58715.3143 DIHED = 77504.6464 1-4 NB = 25704.1258 1-4 EEL = 341134.2239 VDWAALS = 217271.0245 EELEC = -2802187.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 76317.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526831.4307 EKtot = 533042.7008 EPtot = -2059874.1315 BOND = 22050.8055 ANGLE = 58524.9298 DIHED = 77255.9894 1-4 NB = 25627.6519 1-4 EEL = 341138.3931 VDWAALS = 217297.1374 EELEC = -2801769.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 76318.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526834.3404 EKtot = 534155.8706 EPtot = -2060990.2109 BOND = 21852.6334 ANGLE = 58502.8812 DIHED = 77481.5978 1-4 NB = 25837.0208 1-4 EEL = 341168.1047 VDWAALS = 216551.6617 EELEC = -2802384.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 76319.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526825.7903 EKtot = 531881.3163 EPtot = -2058707.1066 BOND = 22064.3424 ANGLE = 58857.5855 DIHED = 77257.0531 1-4 NB = 25769.7226 1-4 EEL = 341341.5827 VDWAALS = 215311.0625 EELEC = -2799308.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 76320.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526829.7677 EKtot = 533407.4081 EPtot = -2060237.1758 BOND = 22063.9786 ANGLE = 58555.5908 DIHED = 77399.2174 1-4 NB = 25612.3340 1-4 EEL = 341237.7606 VDWAALS = 218228.5632 EELEC = -2803334.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 76321.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526831.9975 EKtot = 533053.9496 EPtot = -2059885.9471 BOND = 22044.3189 ANGLE = 58339.5621 DIHED = 77373.4934 1-4 NB = 25652.0981 1-4 EEL = 341231.2511 VDWAALS = 216912.2062 EELEC = -2801438.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 76322.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526830.9671 EKtot = 533571.2319 EPtot = -2060402.1990 BOND = 22021.9103 ANGLE = 58245.7100 DIHED = 77487.4623 1-4 NB = 25690.8991 1-4 EEL = 341019.5574 VDWAALS = 217999.7143 EELEC = -2802867.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 76323.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526828.7573 EKtot = 532523.8965 EPtot = -2059352.6539 BOND = 22295.8622 ANGLE = 58430.6606 DIHED = 77280.3218 1-4 NB = 25745.1615 1-4 EEL = 341324.0719 VDWAALS = 217390.2009 EELEC = -2801818.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 76324.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526832.0934 EKtot = 533577.7139 EPtot = -2060409.8073 BOND = 21837.7762 ANGLE = 58566.8713 DIHED = 77295.6989 1-4 NB = 25680.6610 1-4 EEL = 341023.1714 VDWAALS = 217127.9794 EELEC = -2801941.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 76325.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526825.5629 EKtot = 532478.3819 EPtot = -2059303.9448 BOND = 21994.4288 ANGLE = 58744.0159 DIHED = 77355.9456 1-4 NB = 25594.5598 1-4 EEL = 341172.1804 VDWAALS = 216652.8108 EELEC = -2800817.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 76326.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526821.1067 EKtot = 532551.1390 EPtot = -2059372.2457 BOND = 22101.7728 ANGLE = 58729.6765 DIHED = 77297.1446 1-4 NB = 25785.3088 1-4 EEL = 341178.7644 VDWAALS = 217085.5104 EELEC = -2801550.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 76327.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526820.9412 EKtot = 533042.4258 EPtot = -2059863.3669 BOND = 22110.6976 ANGLE = 58528.8074 DIHED = 77468.6388 1-4 NB = 25737.9093 1-4 EEL = 341251.3968 VDWAALS = 216792.8384 EELEC = -2801753.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 76328.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526829.1442 EKtot = 532542.1712 EPtot = -2059371.3154 BOND = 21863.9028 ANGLE = 58264.7184 DIHED = 77219.4496 1-4 NB = 25777.0082 1-4 EEL = 341822.1680 VDWAALS = 216466.3013 EELEC = -2800784.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 76329.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526830.6341 EKtot = 532483.3371 EPtot = -2059313.9712 BOND = 21976.5351 ANGLE = 58499.9899 DIHED = 77543.6306 1-4 NB = 25689.6400 1-4 EEL = 341395.9887 VDWAALS = 217590.0044 EELEC = -2802009.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 76330.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526830.5241 EKtot = 532936.7520 EPtot = -2059767.2761 BOND = 22127.4034 ANGLE = 58637.3656 DIHED = 77531.8719 1-4 NB = 25754.6284 1-4 EEL = 341392.0423 VDWAALS = 218026.3858 EELEC = -2803236.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 76331.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526828.2371 EKtot = 532605.6262 EPtot = -2059433.8633 BOND = 21844.4600 ANGLE = 58742.8302 DIHED = 77307.9647 1-4 NB = 25674.0053 1-4 EEL = 341205.6816 VDWAALS = 216954.8702 EELEC = -2801163.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 76332.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526833.4210 EKtot = 533203.4623 EPtot = -2060036.8832 BOND = 21851.5817 ANGLE = 58265.6376 DIHED = 77286.8088 1-4 NB = 25768.8525 1-4 EEL = 341433.6004 VDWAALS = 217693.3688 EELEC = -2802336.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 76333.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526826.5589 EKtot = 532850.2904 EPtot = -2059676.8493 BOND = 21855.8465 ANGLE = 58374.1173 DIHED = 77276.8118 1-4 NB = 25764.5979 1-4 EEL = 341709.0676 VDWAALS = 216633.5687 EELEC = -2801290.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 76334.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526829.3637 EKtot = 533517.2396 EPtot = -2060346.6033 BOND = 21921.8139 ANGLE = 58503.2029 DIHED = 77209.5897 1-4 NB = 25704.8201 1-4 EEL = 341303.7413 VDWAALS = 218150.5639 EELEC = -2803140.3350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 76335.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526832.8722 EKtot = 532801.1273 EPtot = -2059633.9995 BOND = 22088.7122 ANGLE = 58599.3446 DIHED = 77304.5168 1-4 NB = 25723.1452 1-4 EEL = 341421.3071 VDWAALS = 217649.7710 EELEC = -2802420.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 76336.000 TEMP(K) = 349.26 PRESS = 0.0 Etot = -1526833.9203 EKtot = 534275.6237 EPtot = -2061109.5441 BOND = 22258.5791 ANGLE = 58460.2660 DIHED = 77233.8928 1-4 NB = 25583.6609 1-4 EEL = 341018.7030 VDWAALS = 216640.5464 EELEC = -2802305.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 76337.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526828.1572 EKtot = 533033.8019 EPtot = -2059861.9591 BOND = 22022.6689 ANGLE = 59060.6950 DIHED = 77537.1492 1-4 NB = 25536.7085 1-4 EEL = 341165.3481 VDWAALS = 217714.1880 EELEC = -2802898.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 76338.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526835.0743 EKtot = 533835.5353 EPtot = -2060670.6096 BOND = 22117.0385 ANGLE = 58689.1134 DIHED = 77259.4272 1-4 NB = 25712.2720 1-4 EEL = 341290.4273 VDWAALS = 217234.5047 EELEC = -2802973.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 76339.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526834.5153 EKtot = 533116.5412 EPtot = -2059951.0565 BOND = 22217.1644 ANGLE = 58507.1677 DIHED = 77305.4156 1-4 NB = 25619.1856 1-4 EEL = 341150.2018 VDWAALS = 217219.9846 EELEC = -2801970.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 76340.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526834.4834 EKtot = 532869.4884 EPtot = -2059703.9717 BOND = 22112.2545 ANGLE = 58455.6130 DIHED = 77419.4045 1-4 NB = 25713.3965 1-4 EEL = 341337.0857 VDWAALS = 217233.0571 EELEC = -2801974.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 76341.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526825.7773 EKtot = 533265.2108 EPtot = -2060090.9881 BOND = 22188.9944 ANGLE = 58749.2207 DIHED = 77481.5992 1-4 NB = 25546.5713 1-4 EEL = 341269.5179 VDWAALS = 216635.4759 EELEC = -2801962.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 76342.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526832.4720 EKtot = 532616.0340 EPtot = -2059448.5059 BOND = 22180.8400 ANGLE = 58384.2744 DIHED = 77144.4909 1-4 NB = 25655.9192 1-4 EEL = 341249.9601 VDWAALS = 216853.0904 EELEC = -2800917.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 76343.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526825.9467 EKtot = 532515.1784 EPtot = -2059341.1250 BOND = 21912.6392 ANGLE = 58558.8297 DIHED = 77427.6674 1-4 NB = 25716.2917 1-4 EEL = 341193.1210 VDWAALS = 216751.5316 EELEC = -2800901.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 76344.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526830.5916 EKtot = 533480.4421 EPtot = -2060311.0337 BOND = 22052.8563 ANGLE = 58415.3384 DIHED = 77522.2382 1-4 NB = 25595.6448 1-4 EEL = 341095.8917 VDWAALS = 216972.3304 EELEC = -2801965.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 76345.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526831.7115 EKtot = 533731.8889 EPtot = -2060563.6003 BOND = 21985.6476 ANGLE = 58567.0124 DIHED = 77420.9002 1-4 NB = 25667.6697 1-4 EEL = 341182.4469 VDWAALS = 217806.2567 EELEC = -2803193.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 76346.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526827.9288 EKtot = 533137.9397 EPtot = -2059965.8686 BOND = 22028.7223 ANGLE = 58372.0868 DIHED = 77302.2968 1-4 NB = 25681.2238 1-4 EEL = 341260.6368 VDWAALS = 217205.4738 EELEC = -2801816.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 76347.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526826.2665 EKtot = 533234.5636 EPtot = -2060060.8300 BOND = 22206.6602 ANGLE = 58518.9276 DIHED = 77278.7816 1-4 NB = 25736.9856 1-4 EEL = 341318.4579 VDWAALS = 216779.9680 EELEC = -2801900.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 76348.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526830.2789 EKtot = 532939.8852 EPtot = -2059770.1641 BOND = 22078.6633 ANGLE = 58211.4133 DIHED = 77310.0587 1-4 NB = 25738.4122 1-4 EEL = 341234.6117 VDWAALS = 218457.2076 EELEC = -2802800.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 76349.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526826.4260 EKtot = 533524.1235 EPtot = -2060350.5494 BOND = 22123.6043 ANGLE = 58556.4596 DIHED = 77325.2684 1-4 NB = 25698.9454 1-4 EEL = 340956.2145 VDWAALS = 217162.8000 EELEC = -2802173.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 76350.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526830.1514 EKtot = 533774.6469 EPtot = -2060604.7984 BOND = 22108.9851 ANGLE = 58336.5581 DIHED = 77466.4026 1-4 NB = 25698.9586 1-4 EEL = 341294.0638 VDWAALS = 217738.2585 EELEC = -2803248.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 76351.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526826.9136 EKtot = 533006.0432 EPtot = -2059832.9568 BOND = 22210.1284 ANGLE = 58670.8884 DIHED = 77449.7806 1-4 NB = 25779.6640 1-4 EEL = 341429.1830 VDWAALS = 217390.7394 EELEC = -2802763.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 76352.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526828.4812 EKtot = 533662.5210 EPtot = -2060491.0022 BOND = 21900.8141 ANGLE = 58303.0309 DIHED = 77649.0070 1-4 NB = 25707.1133 1-4 EEL = 340873.1185 VDWAALS = 217695.9092 EELEC = -2802619.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 76353.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526832.8581 EKtot = 533341.1048 EPtot = -2060173.9629 BOND = 21974.7003 ANGLE = 58498.6375 DIHED = 77344.0692 1-4 NB = 25688.1709 1-4 EEL = 341106.3351 VDWAALS = 217351.1607 EELEC = -2802137.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 76354.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526833.1350 EKtot = 532761.9847 EPtot = -2059595.1198 BOND = 22154.4306 ANGLE = 58380.0982 DIHED = 77463.1541 1-4 NB = 25646.1603 1-4 EEL = 341106.4972 VDWAALS = 215114.1586 EELEC = -2799459.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 76355.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526833.0294 EKtot = 533046.7788 EPtot = -2059879.8082 BOND = 22101.6572 ANGLE = 58681.7038 DIHED = 77391.1801 1-4 NB = 25537.3676 1-4 EEL = 340989.8003 VDWAALS = 217494.5325 EELEC = -2802076.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 76356.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526828.5730 EKtot = 533280.9349 EPtot = -2060109.5079 BOND = 21755.2668 ANGLE = 58854.5192 DIHED = 77284.0000 1-4 NB = 25677.7607 1-4 EEL = 341189.5305 VDWAALS = 216719.6936 EELEC = -2801590.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 76357.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526831.3024 EKtot = 532618.8587 EPtot = -2059450.1611 BOND = 21854.7391 ANGLE = 58807.3089 DIHED = 77334.9614 1-4 NB = 25822.7024 1-4 EEL = 341408.5999 VDWAALS = 215916.4600 EELEC = -2800594.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 76358.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526826.3288 EKtot = 533596.4134 EPtot = -2060422.7422 BOND = 22081.1834 ANGLE = 58748.0110 DIHED = 77521.3675 1-4 NB = 25735.4289 1-4 EEL = 341131.0158 VDWAALS = 217490.6656 EELEC = -2803130.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 76359.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526832.8009 EKtot = 533606.7397 EPtot = -2060439.5406 BOND = 21806.1650 ANGLE = 58746.8094 DIHED = 77525.3453 1-4 NB = 25672.0383 1-4 EEL = 340829.8200 VDWAALS = 218593.3527 EELEC = -2803613.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 76360.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526829.7126 EKtot = 533025.1512 EPtot = -2059854.8638 BOND = 22111.6676 ANGLE = 58616.5158 DIHED = 77447.1521 1-4 NB = 25536.8962 1-4 EEL = 341014.6898 VDWAALS = 217256.2711 EELEC = -2801838.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 76361.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526830.8645 EKtot = 533186.3698 EPtot = -2060017.2343 BOND = 22087.8749 ANGLE = 58489.5016 DIHED = 77514.0302 1-4 NB = 25711.5779 1-4 EEL = 341487.7175 VDWAALS = 217365.3840 EELEC = -2802673.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 76362.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526826.5801 EKtot = 532684.4868 EPtot = -2059511.0669 BOND = 22229.0550 ANGLE = 59030.7783 DIHED = 77198.6387 1-4 NB = 25578.5864 1-4 EEL = 340918.3464 VDWAALS = 218481.7737 EELEC = -2802948.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 76363.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526830.7573 EKtot = 533258.3209 EPtot = -2060089.0783 BOND = 22096.5071 ANGLE = 58698.3846 DIHED = 77260.2104 1-4 NB = 25564.5635 1-4 EEL = 341089.2084 VDWAALS = 216483.1107 EELEC = -2801281.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 76364.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526826.4062 EKtot = 534155.4726 EPtot = -2060981.8787 BOND = 22122.4914 ANGLE = 58700.5054 DIHED = 77279.2462 1-4 NB = 25607.4025 1-4 EEL = 341167.8944 VDWAALS = 216503.2702 EELEC = -2802362.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 76365.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526827.1361 EKtot = 533017.1867 EPtot = -2059844.3228 BOND = 22115.3687 ANGLE = 58498.9932 DIHED = 77152.9404 1-4 NB = 25688.0259 1-4 EEL = 341196.8937 VDWAALS = 217832.4090 EELEC = -2802328.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 76366.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526831.0357 EKtot = 532866.6662 EPtot = -2059697.7019 BOND = 21973.4550 ANGLE = 58459.5904 DIHED = 77395.3166 1-4 NB = 25801.6508 1-4 EEL = 341137.1068 VDWAALS = 216985.2527 EELEC = -2801450.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 76367.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526834.6967 EKtot = 533160.0080 EPtot = -2059994.7047 BOND = 21872.8790 ANGLE = 58304.3920 DIHED = 77437.4987 1-4 NB = 25676.4067 1-4 EEL = 341312.3531 VDWAALS = 217411.2336 EELEC = -2802009.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 76368.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526829.7707 EKtot = 533002.3345 EPtot = -2059832.1053 BOND = 21726.1159 ANGLE = 58689.3316 DIHED = 77464.2640 1-4 NB = 25723.8408 1-4 EEL = 341449.0632 VDWAALS = 217227.4424 EELEC = -2802112.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 76369.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526826.1143 EKtot = 532605.0018 EPtot = -2059431.1162 BOND = 22245.6079 ANGLE = 58774.0011 DIHED = 77464.2532 1-4 NB = 25612.6864 1-4 EEL = 340946.9366 VDWAALS = 216217.8764 EELEC = -2800692.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 76370.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526831.1709 EKtot = 533732.1038 EPtot = -2060563.2747 BOND = 22005.3346 ANGLE = 58558.9817 DIHED = 77400.1563 1-4 NB = 25690.1080 1-4 EEL = 341318.1663 VDWAALS = 217115.4813 EELEC = -2802651.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 76371.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526833.0840 EKtot = 533335.0907 EPtot = -2060168.1748 BOND = 21936.7539 ANGLE = 58766.2650 DIHED = 77508.1721 1-4 NB = 25723.2380 1-4 EEL = 341146.2815 VDWAALS = 217278.5563 EELEC = -2802527.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 76372.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526828.7261 EKtot = 532647.1607 EPtot = -2059475.8869 BOND = 22025.0966 ANGLE = 58515.2393 DIHED = 77280.8397 1-4 NB = 25637.5072 1-4 EEL = 341279.0848 VDWAALS = 216292.5790 EELEC = -2800506.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 76373.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526829.1655 EKtot = 533214.5345 EPtot = -2060043.7000 BOND = 21870.5333 ANGLE = 58530.5870 DIHED = 77333.1393 1-4 NB = 25767.9699 1-4 EEL = 341600.1183 VDWAALS = 216823.1877 EELEC = -2801969.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 76374.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526830.9371 EKtot = 532636.6004 EPtot = -2059467.5375 BOND = 22041.7550 ANGLE = 58596.1813 DIHED = 77710.5155 1-4 NB = 25572.0405 1-4 EEL = 341095.0648 VDWAALS = 216961.4159 EELEC = -2801444.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 76375.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526829.7798 EKtot = 532790.2979 EPtot = -2059620.0777 BOND = 22103.5712 ANGLE = 58502.3504 DIHED = 77271.9637 1-4 NB = 25656.8901 1-4 EEL = 341023.7260 VDWAALS = 216287.6312 EELEC = -2800466.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 76376.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526827.3517 EKtot = 532904.1829 EPtot = -2059731.5345 BOND = 22042.0553 ANGLE = 58779.4520 DIHED = 77333.0886 1-4 NB = 25758.6377 1-4 EEL = 341374.4885 VDWAALS = 216833.7121 EELEC = -2801852.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 76377.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526826.1661 EKtot = 532821.9665 EPtot = -2059648.1325 BOND = 22015.1938 ANGLE = 58953.7890 DIHED = 77418.8981 1-4 NB = 25588.5724 1-4 EEL = 341039.5819 VDWAALS = 218052.5748 EELEC = -2802716.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 76378.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526836.8460 EKtot = 533514.8052 EPtot = -2060351.6512 BOND = 22001.3198 ANGLE = 58738.6087 DIHED = 77426.8882 1-4 NB = 25693.1337 1-4 EEL = 341243.3116 VDWAALS = 217814.7161 EELEC = -2803269.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 76379.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526825.5042 EKtot = 532935.0046 EPtot = -2059760.5088 BOND = 22032.0880 ANGLE = 59011.6940 DIHED = 77460.0770 1-4 NB = 25610.8213 1-4 EEL = 341091.6415 VDWAALS = 216996.6858 EELEC = -2801963.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 76380.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526828.5715 EKtot = 532368.8330 EPtot = -2059197.4045 BOND = 22135.2446 ANGLE = 58670.5117 DIHED = 77510.6052 1-4 NB = 25576.1730 1-4 EEL = 341085.8459 VDWAALS = 217263.3752 EELEC = -2801439.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 76381.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526829.1489 EKtot = 532998.4592 EPtot = -2059827.6081 BOND = 22096.8989 ANGLE = 58919.5438 DIHED = 77349.6879 1-4 NB = 25699.7711 1-4 EEL = 340960.0703 VDWAALS = 218094.9529 EELEC = -2802948.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 76382.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526829.6970 EKtot = 533119.1282 EPtot = -2059948.8252 BOND = 21712.9356 ANGLE = 59118.4029 DIHED = 77578.8029 1-4 NB = 25768.3228 1-4 EEL = 341065.7402 VDWAALS = 217336.8600 EELEC = -2802529.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 76383.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526830.8303 EKtot = 532965.3212 EPtot = -2059796.1515 BOND = 21878.5481 ANGLE = 58953.9721 DIHED = 77326.0878 1-4 NB = 25619.5801 1-4 EEL = 341151.2616 VDWAALS = 216316.7561 EELEC = -2801042.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 76384.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526824.3888 EKtot = 532916.9349 EPtot = -2059741.3236 BOND = 22285.7645 ANGLE = 58581.4574 DIHED = 77545.3694 1-4 NB = 25717.8824 1-4 EEL = 341110.4836 VDWAALS = 216895.0033 EELEC = -2801877.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 76385.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526833.3903 EKtot = 532815.5068 EPtot = -2059648.8971 BOND = 22402.6793 ANGLE = 58417.0636 DIHED = 77332.1041 1-4 NB = 25542.6973 1-4 EEL = 341077.5321 VDWAALS = 217210.5838 EELEC = -2801631.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 76386.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526826.1059 EKtot = 532516.6013 EPtot = -2059342.7072 BOND = 22058.4429 ANGLE = 58807.5399 DIHED = 77496.5671 1-4 NB = 25666.3652 1-4 EEL = 341238.6084 VDWAALS = 218271.9237 EELEC = -2802882.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 76387.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526834.4163 EKtot = 533533.8935 EPtot = -2060368.3097 BOND = 22083.0494 ANGLE = 58435.7720 DIHED = 77498.8531 1-4 NB = 25532.7344 1-4 EEL = 341094.9795 VDWAALS = 217651.5092 EELEC = -2802665.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 76388.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526823.6599 EKtot = 533028.2173 EPtot = -2059851.8772 BOND = 22121.8253 ANGLE = 58937.4844 DIHED = 77499.1897 1-4 NB = 25636.5730 1-4 EEL = 341106.0205 VDWAALS = 218348.5295 EELEC = -2803501.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 76389.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526833.3200 EKtot = 534148.9852 EPtot = -2060982.3052 BOND = 22053.5391 ANGLE = 58431.2053 DIHED = 77205.4501 1-4 NB = 25744.2265 1-4 EEL = 341100.1146 VDWAALS = 217705.0383 EELEC = -2803221.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 76390.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526827.4127 EKtot = 532511.9425 EPtot = -2059339.3552 BOND = 21895.4497 ANGLE = 58705.0478 DIHED = 77445.5603 1-4 NB = 25748.8027 1-4 EEL = 341230.1950 VDWAALS = 217237.3639 EELEC = -2801601.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 76391.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526827.7536 EKtot = 532384.5403 EPtot = -2059212.2939 BOND = 22089.5135 ANGLE = 58880.4204 DIHED = 77594.1883 1-4 NB = 25643.8592 1-4 EEL = 341046.5427 VDWAALS = 217198.6679 EELEC = -2801665.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 76392.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526832.5605 EKtot = 533153.7408 EPtot = -2059986.3012 BOND = 21946.2951 ANGLE = 59113.9439 DIHED = 77408.5237 1-4 NB = 25648.2908 1-4 EEL = 340937.7619 VDWAALS = 217520.2777 EELEC = -2802561.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 76393.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526827.3701 EKtot = 533358.7005 EPtot = -2060186.0706 BOND = 22210.7519 ANGLE = 58807.8929 DIHED = 77280.2425 1-4 NB = 25543.5582 1-4 EEL = 341171.6402 VDWAALS = 216729.8650 EELEC = -2801930.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 76394.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526825.5388 EKtot = 532914.9053 EPtot = -2059740.4442 BOND = 22063.1937 ANGLE = 58903.1280 DIHED = 77474.0554 1-4 NB = 25621.4248 1-4 EEL = 341024.3214 VDWAALS = 216607.1139 EELEC = -2801433.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 76395.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1526821.7900 EKtot = 531715.9433 EPtot = -2058537.7333 BOND = 22181.5127 ANGLE = 58776.3945 DIHED = 77576.3286 1-4 NB = 25669.4413 1-4 EEL = 341291.0315 VDWAALS = 217088.7538 EELEC = -2801121.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 76396.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526824.6225 EKtot = 532741.1700 EPtot = -2059565.7925 BOND = 22060.2790 ANGLE = 58460.7505 DIHED = 77504.3771 1-4 NB = 25749.4831 1-4 EEL = 340890.3273 VDWAALS = 216805.5940 EELEC = -2801036.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 76397.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526832.4862 EKtot = 532861.8343 EPtot = -2059694.3205 BOND = 21984.6052 ANGLE = 58504.9062 DIHED = 77574.3477 1-4 NB = 25685.3343 1-4 EEL = 341225.1177 VDWAALS = 218503.0722 EELEC = -2803171.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 76398.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526828.2834 EKtot = 533071.9461 EPtot = -2059900.2295 BOND = 22118.4915 ANGLE = 58464.8515 DIHED = 77279.7908 1-4 NB = 25570.1422 1-4 EEL = 341458.7255 VDWAALS = 217133.6104 EELEC = -2801925.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 76399.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526827.5438 EKtot = 532716.4650 EPtot = -2059544.0088 BOND = 21722.5257 ANGLE = 58410.7470 DIHED = 77364.7140 1-4 NB = 25638.6688 1-4 EEL = 341065.5292 VDWAALS = 217598.4958 EELEC = -2801344.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 76400.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526830.5882 EKtot = 533137.3106 EPtot = -2059967.8988 BOND = 21886.5783 ANGLE = 58159.7056 DIHED = 77423.5757 1-4 NB = 25723.1648 1-4 EEL = 341356.5099 VDWAALS = 217297.6889 EELEC = -2801815.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 76401.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526830.1470 EKtot = 532982.9432 EPtot = -2059813.0902 BOND = 22080.1485 ANGLE = 58745.0883 DIHED = 77539.9063 1-4 NB = 25544.1956 1-4 EEL = 341181.7342 VDWAALS = 217203.5889 EELEC = -2802107.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 76402.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526829.6307 EKtot = 532726.1691 EPtot = -2059555.7998 BOND = 22181.6586 ANGLE = 58569.3487 DIHED = 77343.9784 1-4 NB = 25599.6817 1-4 EEL = 341133.2846 VDWAALS = 216919.4654 EELEC = -2801303.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 76403.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526819.4878 EKtot = 532461.4084 EPtot = -2059280.8962 BOND = 22218.7718 ANGLE = 58584.9109 DIHED = 77473.5325 1-4 NB = 25744.0429 1-4 EEL = 341041.9054 VDWAALS = 215775.6925 EELEC = -2800119.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 76404.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526823.8192 EKtot = 533161.4811 EPtot = -2059985.3002 BOND = 21969.1128 ANGLE = 58391.3493 DIHED = 77475.6686 1-4 NB = 25672.4881 1-4 EEL = 341289.8129 VDWAALS = 217012.8471 EELEC = -2801796.5791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 76405.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526826.7123 EKtot = 533221.3838 EPtot = -2060048.0960 BOND = 22066.4695 ANGLE = 58350.6873 DIHED = 77406.2503 1-4 NB = 25599.7028 1-4 EEL = 341247.5577 VDWAALS = 216158.6980 EELEC = -2800877.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 76406.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526827.8635 EKtot = 533491.3193 EPtot = -2060319.1828 BOND = 21903.1436 ANGLE = 58566.0283 DIHED = 77362.2098 1-4 NB = 25826.8522 1-4 EEL = 341350.8929 VDWAALS = 218255.0132 EELEC = -2803583.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 76407.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526830.7591 EKtot = 533310.9713 EPtot = -2060141.7304 BOND = 21892.8143 ANGLE = 58329.9610 DIHED = 77406.2507 1-4 NB = 25686.4717 1-4 EEL = 341344.5207 VDWAALS = 217257.5999 EELEC = -2802059.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 76408.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526833.6795 EKtot = 533352.1612 EPtot = -2060185.8408 BOND = 22067.1364 ANGLE = 58481.0500 DIHED = 77472.3065 1-4 NB = 25716.0264 1-4 EEL = 341366.2270 VDWAALS = 218041.0574 EELEC = -2803329.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 76409.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526834.3359 EKtot = 532720.8355 EPtot = -2059555.1713 BOND = 21942.8719 ANGLE = 58475.5517 DIHED = 77379.2522 1-4 NB = 25685.8082 1-4 EEL = 341266.6033 VDWAALS = 216885.9461 EELEC = -2801191.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 76410.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526831.8496 EKtot = 533004.5436 EPtot = -2059836.3932 BOND = 21990.2393 ANGLE = 58504.7924 DIHED = 77336.2781 1-4 NB = 25636.3721 1-4 EEL = 341091.7624 VDWAALS = 216985.0054 EELEC = -2801380.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 76411.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526826.6008 EKtot = 533117.9047 EPtot = -2059944.5055 BOND = 22050.4155 ANGLE = 58622.1307 DIHED = 77480.6334 1-4 NB = 25604.4222 1-4 EEL = 341131.6895 VDWAALS = 216716.0446 EELEC = -2801549.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 76412.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526826.1810 EKtot = 532168.5663 EPtot = -2058994.7474 BOND = 22069.8601 ANGLE = 58543.8376 DIHED = 77308.4216 1-4 NB = 25687.4204 1-4 EEL = 341398.6347 VDWAALS = 217383.3750 EELEC = -2801386.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 76413.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526825.1367 EKtot = 532630.5641 EPtot = -2059455.7008 BOND = 21950.4716 ANGLE = 58271.0421 DIHED = 77437.1910 1-4 NB = 25724.1238 1-4 EEL = 341136.0464 VDWAALS = 216590.3649 EELEC = -2800564.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 76414.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526824.6956 EKtot = 532597.9481 EPtot = -2059422.6437 BOND = 22030.7059 ANGLE = 58422.8270 DIHED = 77272.4414 1-4 NB = 25696.5512 1-4 EEL = 341221.2964 VDWAALS = 217532.0815 EELEC = -2801598.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 76415.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526823.2557 EKtot = 532652.3824 EPtot = -2059475.6381 BOND = 22020.8846 ANGLE = 58662.6518 DIHED = 77243.2039 1-4 NB = 25623.3827 1-4 EEL = 341403.4888 VDWAALS = 216322.2189 EELEC = -2800751.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 76416.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526830.4331 EKtot = 534030.1127 EPtot = -2060860.5458 BOND = 21794.9922 ANGLE = 58778.3881 DIHED = 77443.8171 1-4 NB = 25710.3318 1-4 EEL = 340998.2191 VDWAALS = 217423.6754 EELEC = -2803009.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 76417.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526835.4542 EKtot = 533321.8404 EPtot = -2060157.2946 BOND = 21972.1303 ANGLE = 58449.2706 DIHED = 77394.1744 1-4 NB = 25805.2392 1-4 EEL = 341235.2423 VDWAALS = 217760.3559 EELEC = -2802773.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 76418.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526833.4592 EKtot = 532870.6746 EPtot = -2059704.1338 BOND = 22148.4412 ANGLE = 58316.5678 DIHED = 77435.8060 1-4 NB = 25655.5301 1-4 EEL = 341282.3784 VDWAALS = 216504.7163 EELEC = -2801047.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 76419.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526828.2000 EKtot = 532597.6540 EPtot = -2059425.8539 BOND = 22056.1596 ANGLE = 58793.7207 DIHED = 77414.7056 1-4 NB = 25552.3017 1-4 EEL = 341184.8978 VDWAALS = 216036.3693 EELEC = -2800464.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 76420.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526828.4064 EKtot = 532558.7910 EPtot = -2059387.1974 BOND = 22010.0558 ANGLE = 58695.8531 DIHED = 77508.1621 1-4 NB = 25832.1064 1-4 EEL = 341299.0899 VDWAALS = 218260.1627 EELEC = -2802992.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 76421.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526837.3767 EKtot = 533708.6039 EPtot = -2060545.9806 BOND = 21685.7633 ANGLE = 58800.6170 DIHED = 77265.2004 1-4 NB = 25627.4301 1-4 EEL = 340975.6349 VDWAALS = 217312.4255 EELEC = -2802213.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 76422.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526832.2241 EKtot = 534082.5073 EPtot = -2060914.7314 BOND = 22015.2771 ANGLE = 58236.8638 DIHED = 77226.6753 1-4 NB = 25581.1168 1-4 EEL = 341614.2049 VDWAALS = 217512.5297 EELEC = -2803101.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 76423.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526829.1916 EKtot = 533143.8879 EPtot = -2059973.0795 BOND = 22253.9110 ANGLE = 58543.9603 DIHED = 77371.8874 1-4 NB = 25635.7607 1-4 EEL = 341298.2616 VDWAALS = 217422.8729 EELEC = -2802499.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 76424.000 TEMP(K) = 349.23 PRESS = 0.0 Etot = -1526831.9429 EKtot = 534231.0087 EPtot = -2061062.9516 BOND = 21924.9898 ANGLE = 58766.3995 DIHED = 77375.0240 1-4 NB = 25697.2120 1-4 EEL = 341061.6451 VDWAALS = 217809.0849 EELEC = -2803697.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 76425.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526822.8192 EKtot = 532924.2987 EPtot = -2059747.1179 BOND = 22488.2105 ANGLE = 58820.8311 DIHED = 77365.2903 1-4 NB = 25535.4403 1-4 EEL = 341376.9508 VDWAALS = 215938.8025 EELEC = -2801272.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 76426.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526828.0845 EKtot = 532840.4464 EPtot = -2059668.5310 BOND = 21977.7018 ANGLE = 58555.8153 DIHED = 77258.8734 1-4 NB = 25801.3733 1-4 EEL = 341299.2141 VDWAALS = 218361.9027 EELEC = -2802923.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 76427.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526827.7640 EKtot = 532841.3903 EPtot = -2059669.1543 BOND = 22341.7016 ANGLE = 58629.8557 DIHED = 77450.3202 1-4 NB = 25687.3262 1-4 EEL = 341340.5939 VDWAALS = 218130.0885 EELEC = -2803249.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 76428.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526826.2228 EKtot = 533009.0881 EPtot = -2059835.3109 BOND = 22196.4768 ANGLE = 58729.5243 DIHED = 77343.6775 1-4 NB = 25682.0128 1-4 EEL = 341014.6723 VDWAALS = 217172.3022 EELEC = -2801973.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 76429.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526830.6190 EKtot = 533576.2128 EPtot = -2060406.8317 BOND = 22191.7729 ANGLE = 58625.3456 DIHED = 77305.2276 1-4 NB = 25752.5805 1-4 EEL = 341331.3304 VDWAALS = 217698.9965 EELEC = -2803312.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 76430.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526830.4754 EKtot = 533771.1135 EPtot = -2060601.5889 BOND = 21960.2732 ANGLE = 58622.6291 DIHED = 77289.3052 1-4 NB = 25720.8781 1-4 EEL = 341234.3842 VDWAALS = 215658.9655 EELEC = -2801088.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 76431.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526830.5708 EKtot = 533072.1312 EPtot = -2059902.7020 BOND = 21819.2348 ANGLE = 58797.6988 DIHED = 77450.5327 1-4 NB = 25533.6753 1-4 EEL = 341215.9768 VDWAALS = 216933.2478 EELEC = -2801653.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 76432.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526823.8149 EKtot = 533312.7442 EPtot = -2060136.5592 BOND = 22137.0554 ANGLE = 58597.7410 DIHED = 77459.9012 1-4 NB = 25628.7862 1-4 EEL = 341156.5335 VDWAALS = 217176.6380 EELEC = -2802293.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 76433.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526829.4176 EKtot = 533505.1215 EPtot = -2060334.5391 BOND = 21918.9276 ANGLE = 58554.9184 DIHED = 77358.4696 1-4 NB = 25586.6914 1-4 EEL = 341195.4518 VDWAALS = 217203.3659 EELEC = -2802152.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 76434.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526829.2410 EKtot = 533537.8246 EPtot = -2060367.0656 BOND = 22224.7234 ANGLE = 58542.5845 DIHED = 77432.8316 1-4 NB = 25549.6290 1-4 EEL = 341156.9617 VDWAALS = 216896.6603 EELEC = -2802170.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 76435.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526826.4354 EKtot = 532462.1502 EPtot = -2059288.5856 BOND = 22051.5922 ANGLE = 58674.4680 DIHED = 77340.1261 1-4 NB = 25487.4346 1-4 EEL = 341109.9922 VDWAALS = 217497.1763 EELEC = -2801449.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 76436.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526829.2346 EKtot = 533432.3296 EPtot = -2060261.5641 BOND = 21970.8762 ANGLE = 58705.1282 DIHED = 77355.5270 1-4 NB = 25719.2749 1-4 EEL = 341305.6356 VDWAALS = 217209.4226 EELEC = -2802527.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 76437.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526828.5350 EKtot = 532873.4097 EPtot = -2059701.9447 BOND = 22185.8261 ANGLE = 58163.6905 DIHED = 77424.9530 1-4 NB = 25643.3115 1-4 EEL = 341075.5781 VDWAALS = 216272.3460 EELEC = -2800467.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 76438.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526826.3233 EKtot = 532717.5224 EPtot = -2059543.8458 BOND = 22170.0966 ANGLE = 58328.6942 DIHED = 77301.3024 1-4 NB = 25603.6743 1-4 EEL = 341296.3415 VDWAALS = 216924.9245 EELEC = -2801168.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 76439.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526832.0041 EKtot = 533207.5817 EPtot = -2060039.5858 BOND = 21938.0064 ANGLE = 58346.2400 DIHED = 77334.1022 1-4 NB = 25714.4766 1-4 EEL = 341234.3954 VDWAALS = 216873.1524 EELEC = -2801479.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 76440.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526825.1020 EKtot = 533111.5454 EPtot = -2059936.6474 BOND = 22031.2939 ANGLE = 58583.1082 DIHED = 77406.3219 1-4 NB = 25729.5445 1-4 EEL = 341491.4332 VDWAALS = 217419.3511 EELEC = -2802597.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 76441.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526826.4900 EKtot = 533195.2149 EPtot = -2060021.7049 BOND = 21908.1650 ANGLE = 58526.2913 DIHED = 77271.4175 1-4 NB = 25629.2174 1-4 EEL = 340979.9542 VDWAALS = 217017.6843 EELEC = -2801354.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 76442.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526828.8883 EKtot = 533146.1209 EPtot = -2059975.0091 BOND = 22113.0989 ANGLE = 58720.2971 DIHED = 77487.8332 1-4 NB = 25703.2020 1-4 EEL = 341112.4724 VDWAALS = 217318.1001 EELEC = -2802430.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 76443.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526830.2115 EKtot = 533043.6212 EPtot = -2059873.8327 BOND = 21960.6006 ANGLE = 58498.2370 DIHED = 77709.1799 1-4 NB = 25679.6261 1-4 EEL = 341046.0453 VDWAALS = 217087.2635 EELEC = -2801854.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 76444.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526823.9453 EKtot = 533490.6650 EPtot = -2060314.6103 BOND = 21979.6221 ANGLE = 58470.5702 DIHED = 77319.0237 1-4 NB = 25678.1925 1-4 EEL = 341261.4969 VDWAALS = 218083.5593 EELEC = -2803107.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 76445.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526824.6439 EKtot = 533118.9000 EPtot = -2059943.5439 BOND = 22083.8764 ANGLE = 58591.2971 DIHED = 77390.1751 1-4 NB = 25671.9611 1-4 EEL = 341217.7903 VDWAALS = 218556.5372 EELEC = -2803455.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 76446.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526828.2299 EKtot = 533379.8432 EPtot = -2060208.0731 BOND = 22053.5224 ANGLE = 58704.4457 DIHED = 77367.7046 1-4 NB = 25664.4868 1-4 EEL = 341214.0954 VDWAALS = 217696.9146 EELEC = -2802909.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 76447.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526823.7910 EKtot = 533094.4186 EPtot = -2059918.2096 BOND = 22183.1531 ANGLE = 58467.5213 DIHED = 77372.2477 1-4 NB = 25620.8117 1-4 EEL = 341025.6437 VDWAALS = 216739.5740 EELEC = -2801327.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 76448.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526828.0201 EKtot = 532751.8225 EPtot = -2059579.8426 BOND = 21958.7814 ANGLE = 58798.3152 DIHED = 77122.7208 1-4 NB = 25663.7271 1-4 EEL = 341237.5123 VDWAALS = 216605.4741 EELEC = -2800966.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 76449.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526820.3141 EKtot = 532743.8771 EPtot = -2059564.1912 BOND = 22133.5370 ANGLE = 58519.0740 DIHED = 77518.7810 1-4 NB = 25522.8309 1-4 EEL = 341084.7893 VDWAALS = 217264.9015 EELEC = -2801608.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 76450.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526833.9315 EKtot = 533298.7480 EPtot = -2060132.6795 BOND = 22037.2335 ANGLE = 58601.5085 DIHED = 77441.2202 1-4 NB = 25549.9372 1-4 EEL = 341184.6139 VDWAALS = 217320.3346 EELEC = -2802267.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 76451.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526820.6986 EKtot = 532548.6959 EPtot = -2059369.3946 BOND = 22283.5548 ANGLE = 58704.7741 DIHED = 77417.7459 1-4 NB = 25622.5601 1-4 EEL = 341092.9285 VDWAALS = 215712.7464 EELEC = -2800203.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 76452.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526827.4830 EKtot = 533478.5091 EPtot = -2060305.9920 BOND = 22120.9107 ANGLE = 58517.7332 DIHED = 77382.4733 1-4 NB = 25541.6079 1-4 EEL = 341244.4004 VDWAALS = 217054.6261 EELEC = -2802167.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 76453.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526827.8277 EKtot = 533233.2361 EPtot = -2060061.0639 BOND = 21927.7979 ANGLE = 58619.9494 DIHED = 77319.9190 1-4 NB = 25630.2950 1-4 EEL = 341157.4348 VDWAALS = 217310.6042 EELEC = -2802027.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 76454.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526827.0623 EKtot = 532835.7337 EPtot = -2059662.7960 BOND = 22034.8805 ANGLE = 58622.1711 DIHED = 77382.9713 1-4 NB = 25704.7011 1-4 EEL = 341255.5321 VDWAALS = 216100.7935 EELEC = -2800763.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 76455.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526817.8589 EKtot = 532938.1815 EPtot = -2059756.0404 BOND = 22061.4477 ANGLE = 58659.1459 DIHED = 77512.7222 1-4 NB = 25663.0440 1-4 EEL = 341439.2180 VDWAALS = 215989.1865 EELEC = -2801080.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 76456.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526826.1608 EKtot = 532904.6687 EPtot = -2059730.8295 BOND = 22071.0301 ANGLE = 58580.6932 DIHED = 77583.5982 1-4 NB = 25728.2054 1-4 EEL = 341415.1889 VDWAALS = 216692.3644 EELEC = -2801801.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 76457.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526831.9756 EKtot = 531891.9751 EPtot = -2058723.9506 BOND = 21979.0984 ANGLE = 58580.2950 DIHED = 77326.6408 1-4 NB = 25767.5207 1-4 EEL = 341570.9411 VDWAALS = 217250.0072 EELEC = -2801198.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 76458.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526827.5723 EKtot = 533008.4988 EPtot = -2059836.0711 BOND = 22192.5916 ANGLE = 58480.4570 DIHED = 77493.9446 1-4 NB = 25619.7599 1-4 EEL = 341188.0322 VDWAALS = 217409.5715 EELEC = -2802220.4278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 76459.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526828.1691 EKtot = 532622.5232 EPtot = -2059450.6923 BOND = 22058.9372 ANGLE = 58434.8529 DIHED = 77431.5280 1-4 NB = 25656.4629 1-4 EEL = 341530.6836 VDWAALS = 218460.9274 EELEC = -2803024.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 76460.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526822.8314 EKtot = 532173.9954 EPtot = -2058996.8268 BOND = 22201.9723 ANGLE = 58572.5965 DIHED = 77394.8542 1-4 NB = 25684.4808 1-4 EEL = 341405.8269 VDWAALS = 217176.0515 EELEC = -2801432.6091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 76461.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526828.6703 EKtot = 532757.1216 EPtot = -2059585.7920 BOND = 22082.8840 ANGLE = 58541.1883 DIHED = 77429.8402 1-4 NB = 25858.5023 1-4 EEL = 341511.1632 VDWAALS = 215998.7495 EELEC = -2801008.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 76462.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526827.7881 EKtot = 533674.2491 EPtot = -2060502.0373 BOND = 22072.7355 ANGLE = 58686.5116 DIHED = 77441.2286 1-4 NB = 25596.3035 1-4 EEL = 341307.4349 VDWAALS = 217297.0914 EELEC = -2802903.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 76463.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526835.0500 EKtot = 533659.2559 EPtot = -2060494.3059 BOND = 21901.4688 ANGLE = 58449.8762 DIHED = 77228.4529 1-4 NB = 25862.8841 1-4 EEL = 341531.2648 VDWAALS = 218537.1540 EELEC = -2804005.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 76464.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526830.7837 EKtot = 533392.9056 EPtot = -2060223.6893 BOND = 22050.1083 ANGLE = 58786.5195 DIHED = 77485.5472 1-4 NB = 25665.3282 1-4 EEL = 341147.5991 VDWAALS = 216600.6671 EELEC = -2801959.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 76465.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526827.3217 EKtot = 532821.5526 EPtot = -2059648.8743 BOND = 22216.4309 ANGLE = 58591.6067 DIHED = 77183.3619 1-4 NB = 25729.7450 1-4 EEL = 341504.6486 VDWAALS = 216771.0549 EELEC = -2801645.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 76466.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526824.0169 EKtot = 532705.7155 EPtot = -2059529.7324 BOND = 21942.1461 ANGLE = 58671.6356 DIHED = 77322.3925 1-4 NB = 25688.9931 1-4 EEL = 341626.1551 VDWAALS = 216342.6049 EELEC = -2801123.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 76467.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526832.4951 EKtot = 532812.5054 EPtot = -2059645.0005 BOND = 22053.4936 ANGLE = 58491.7067 DIHED = 77273.0994 1-4 NB = 25637.6412 1-4 EEL = 341594.5847 VDWAALS = 216594.3587 EELEC = -2801289.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 76468.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526823.4307 EKtot = 532340.4962 EPtot = -2059163.9269 BOND = 22015.7988 ANGLE = 58518.6254 DIHED = 77352.5614 1-4 NB = 25701.0575 1-4 EEL = 341599.1670 VDWAALS = 217443.2231 EELEC = -2801794.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 76469.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526825.2237 EKtot = 533717.8816 EPtot = -2060543.1053 BOND = 21949.4196 ANGLE = 58959.8959 DIHED = 77344.6848 1-4 NB = 25635.0280 1-4 EEL = 341439.3389 VDWAALS = 218035.6107 EELEC = -2803907.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 76470.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526823.5922 EKtot = 532376.2692 EPtot = -2059199.8614 BOND = 22109.7885 ANGLE = 58640.1500 DIHED = 77346.5051 1-4 NB = 25727.9879 1-4 EEL = 341571.4024 VDWAALS = 217350.3450 EELEC = -2801946.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 76471.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526827.4477 EKtot = 533092.9084 EPtot = -2059920.3562 BOND = 22051.3901 ANGLE = 58529.2642 DIHED = 77381.7662 1-4 NB = 25826.6459 1-4 EEL = 341657.3546 VDWAALS = 216569.8174 EELEC = -2801936.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 76472.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526829.8101 EKtot = 533317.2719 EPtot = -2060147.0821 BOND = 22192.2031 ANGLE = 58778.4210 DIHED = 77367.0491 1-4 NB = 25684.3096 1-4 EEL = 341485.5816 VDWAALS = 216407.8310 EELEC = -2802062.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 76473.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526831.8493 EKtot = 532803.4825 EPtot = -2059635.3318 BOND = 22211.0527 ANGLE = 58639.3425 DIHED = 77174.6233 1-4 NB = 25727.0208 1-4 EEL = 341416.3500 VDWAALS = 217767.8394 EELEC = -2802571.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 76474.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526827.8539 EKtot = 533123.4003 EPtot = -2059951.2542 BOND = 22108.7898 ANGLE = 58649.3906 DIHED = 77372.2769 1-4 NB = 25685.5285 1-4 EEL = 341317.9488 VDWAALS = 216790.7269 EELEC = -2801875.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 76475.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526827.7021 EKtot = 533084.9486 EPtot = -2059912.6507 BOND = 22109.5925 ANGLE = 58428.2262 DIHED = 77335.2325 1-4 NB = 25814.5477 1-4 EEL = 341620.1562 VDWAALS = 217508.7090 EELEC = -2802729.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 76476.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526820.0252 EKtot = 533458.2906 EPtot = -2060278.3159 BOND = 22200.1876 ANGLE = 58779.5817 DIHED = 77426.1835 1-4 NB = 25535.2326 1-4 EEL = 341328.9138 VDWAALS = 218209.4705 EELEC = -2803757.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 76477.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526825.6966 EKtot = 532730.4023 EPtot = -2059556.0989 BOND = 22168.1134 ANGLE = 58637.5149 DIHED = 77434.4526 1-4 NB = 25528.0156 1-4 EEL = 341019.5464 VDWAALS = 217923.8555 EELEC = -2802267.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 76478.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526825.6402 EKtot = 533170.4585 EPtot = -2059996.0988 BOND = 22086.4118 ANGLE = 58368.4952 DIHED = 77503.3951 1-4 NB = 25686.4894 1-4 EEL = 341454.9210 VDWAALS = 217099.2340 EELEC = -2802195.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 76479.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526826.1432 EKtot = 532818.2903 EPtot = -2059644.4335 BOND = 22109.1050 ANGLE = 58274.1059 DIHED = 77324.8249 1-4 NB = 25562.0829 1-4 EEL = 341326.8786 VDWAALS = 215426.6103 EELEC = -2799668.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 76480.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526825.9660 EKtot = 532643.1414 EPtot = -2059469.1074 BOND = 22028.3619 ANGLE = 58784.7783 DIHED = 77435.2397 1-4 NB = 25735.5110 1-4 EEL = 341400.9698 VDWAALS = 217410.0701 EELEC = -2802264.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 76481.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526826.1105 EKtot = 532468.3952 EPtot = -2059294.5057 BOND = 22193.0505 ANGLE = 58474.2085 DIHED = 77481.8786 1-4 NB = 25731.5202 1-4 EEL = 341611.4202 VDWAALS = 217374.5280 EELEC = -2802161.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 76482.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526828.7151 EKtot = 533338.8303 EPtot = -2060167.5454 BOND = 21931.1400 ANGLE = 58512.6737 DIHED = 77392.7092 1-4 NB = 25667.1394 1-4 EEL = 341423.6093 VDWAALS = 218400.0129 EELEC = -2803494.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 76483.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526826.8773 EKtot = 532568.9787 EPtot = -2059395.8560 BOND = 22007.8236 ANGLE = 58600.2650 DIHED = 77372.1740 1-4 NB = 25789.6085 1-4 EEL = 341220.9483 VDWAALS = 217842.9003 EELEC = -2802229.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 76484.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526822.1495 EKtot = 533045.8408 EPtot = -2059867.9903 BOND = 22124.5858 ANGLE = 58520.7298 DIHED = 77407.0298 1-4 NB = 25740.7194 1-4 EEL = 341456.3315 VDWAALS = 216327.8090 EELEC = -2801445.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 76485.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526817.6618 EKtot = 532031.1413 EPtot = -2058848.8032 BOND = 22083.8730 ANGLE = 58915.5899 DIHED = 77429.6396 1-4 NB = 25598.1701 1-4 EEL = 341264.7039 VDWAALS = 216924.1024 EELEC = -2801064.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 76486.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526826.3685 EKtot = 533055.2257 EPtot = -2059881.5942 BOND = 22018.1065 ANGLE = 58817.1957 DIHED = 77623.6635 1-4 NB = 25545.2569 1-4 EEL = 341130.0568 VDWAALS = 217720.9021 EELEC = -2802736.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 76487.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526824.5158 EKtot = 532232.2393 EPtot = -2059056.7550 BOND = 22226.1461 ANGLE = 58491.8990 DIHED = 77423.5042 1-4 NB = 25575.1575 1-4 EEL = 341271.0499 VDWAALS = 218889.7406 EELEC = -2802934.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 76488.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526826.5153 EKtot = 532939.4456 EPtot = -2059765.9609 BOND = 21909.4004 ANGLE = 58747.7853 DIHED = 77349.4932 1-4 NB = 25714.0155 1-4 EEL = 341377.9577 VDWAALS = 216451.7982 EELEC = -2801316.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 76489.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526824.2600 EKtot = 532628.0759 EPtot = -2059452.3359 BOND = 22143.0760 ANGLE = 58557.3558 DIHED = 77509.6624 1-4 NB = 25747.6335 1-4 EEL = 341507.1509 VDWAALS = 216607.6900 EELEC = -2801524.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 76490.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526833.3760 EKtot = 532686.3910 EPtot = -2059519.7670 BOND = 21913.6889 ANGLE = 58656.8758 DIHED = 77368.8368 1-4 NB = 25707.0910 1-4 EEL = 341494.6766 VDWAALS = 217868.9875 EELEC = -2802529.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 76491.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526823.7582 EKtot = 533911.3612 EPtot = -2060735.1194 BOND = 22188.6808 ANGLE = 58636.9576 DIHED = 77288.4818 1-4 NB = 25586.7431 1-4 EEL = 341140.2947 VDWAALS = 217096.5631 EELEC = -2802672.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 76492.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526825.5671 EKtot = 533028.3913 EPtot = -2059853.9583 BOND = 22082.3285 ANGLE = 58481.3626 DIHED = 77520.4332 1-4 NB = 25735.1610 1-4 EEL = 341313.2224 VDWAALS = 216401.5702 EELEC = -2801388.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 76493.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526823.4327 EKtot = 533042.2595 EPtot = -2059865.6923 BOND = 22129.1843 ANGLE = 58643.7987 DIHED = 77592.8731 1-4 NB = 25644.4632 1-4 EEL = 341507.4549 VDWAALS = 217997.9295 EELEC = -2803381.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 76494.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526827.6225 EKtot = 533366.7383 EPtot = -2060194.3608 BOND = 21934.0658 ANGLE = 58372.6350 DIHED = 77388.0392 1-4 NB = 25602.1404 1-4 EEL = 341210.3111 VDWAALS = 217613.6617 EELEC = -2802315.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 76495.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526830.2891 EKtot = 532774.5675 EPtot = -2059604.8566 BOND = 22026.8628 ANGLE = 58348.6936 DIHED = 77378.3556 1-4 NB = 25699.7749 1-4 EEL = 341486.5735 VDWAALS = 216156.5250 EELEC = -2800701.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 76496.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526823.3908 EKtot = 532519.4801 EPtot = -2059342.8709 BOND = 22218.9696 ANGLE = 58465.0773 DIHED = 77433.6718 1-4 NB = 25674.6619 1-4 EEL = 341416.8740 VDWAALS = 217285.7505 EELEC = -2801837.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 76497.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526825.1365 EKtot = 533258.2823 EPtot = -2060083.4188 BOND = 22100.4078 ANGLE = 58644.5952 DIHED = 77337.3003 1-4 NB = 25748.4249 1-4 EEL = 341334.7013 VDWAALS = 217216.3078 EELEC = -2802465.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 76498.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526825.9231 EKtot = 533012.6654 EPtot = -2059838.5885 BOND = 22217.9133 ANGLE = 58703.5020 DIHED = 77516.4210 1-4 NB = 25660.7453 1-4 EEL = 341331.9119 VDWAALS = 216985.3717 EELEC = -2802254.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 76499.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526826.9900 EKtot = 532842.8926 EPtot = -2059669.8825 BOND = 22072.6504 ANGLE = 58569.3234 DIHED = 77297.5349 1-4 NB = 25774.1429 1-4 EEL = 341335.6320 VDWAALS = 218027.4209 EELEC = -2802746.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 76500.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526819.6350 EKtot = 532823.8560 EPtot = -2059643.4910 BOND = 22139.9174 ANGLE = 58640.0651 DIHED = 77470.0458 1-4 NB = 25731.5414 1-4 EEL = 341370.9922 VDWAALS = 218334.8194 EELEC = -2803330.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 76501.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526821.1014 EKtot = 533211.1878 EPtot = -2060032.2892 BOND = 22077.5591 ANGLE = 58716.0378 DIHED = 77492.4732 1-4 NB = 25657.7473 1-4 EEL = 341427.9035 VDWAALS = 218249.2921 EELEC = -2803653.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 76502.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526818.2925 EKtot = 533840.2957 EPtot = -2060658.5882 BOND = 22062.9568 ANGLE = 58695.2991 DIHED = 77420.8164 1-4 NB = 25708.0613 1-4 EEL = 341294.5797 VDWAALS = 216610.3315 EELEC = -2802450.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 76503.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526819.3449 EKtot = 532585.7603 EPtot = -2059405.1052 BOND = 22176.4107 ANGLE = 58652.5506 DIHED = 77581.2924 1-4 NB = 25672.3169 1-4 EEL = 341284.9300 VDWAALS = 217977.5807 EELEC = -2802750.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 76504.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526824.3721 EKtot = 533060.2994 EPtot = -2059884.6715 BOND = 21971.4155 ANGLE = 58716.6911 DIHED = 77476.6154 1-4 NB = 25779.9684 1-4 EEL = 341386.4704 VDWAALS = 217000.3167 EELEC = -2802216.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 76505.000 TEMP(K) = 349.34 PRESS = 0.0 Etot = -1526823.7636 EKtot = 534391.6431 EPtot = -2061215.4067 BOND = 22085.0197 ANGLE = 58742.5944 DIHED = 77390.8288 1-4 NB = 25713.8733 1-4 EEL = 341286.8082 VDWAALS = 217567.0141 EELEC = -2804001.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 76506.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526823.2232 EKtot = 532937.4605 EPtot = -2059760.6837 BOND = 22313.0538 ANGLE = 58255.0931 DIHED = 77531.9470 1-4 NB = 25610.0481 1-4 EEL = 341230.8484 VDWAALS = 217225.5649 EELEC = -2801927.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 76507.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526823.8342 EKtot = 533024.2719 EPtot = -2059848.1060 BOND = 21980.8650 ANGLE = 58665.7829 DIHED = 77608.7267 1-4 NB = 25785.2820 1-4 EEL = 341145.6051 VDWAALS = 217766.0364 EELEC = -2802800.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 76508.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526822.6867 EKtot = 533078.3416 EPtot = -2059901.0283 BOND = 21961.0377 ANGLE = 58666.7494 DIHED = 77381.4301 1-4 NB = 25739.0325 1-4 EEL = 341223.9197 VDWAALS = 216466.5204 EELEC = -2801339.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 76509.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526827.6098 EKtot = 532714.4480 EPtot = -2059542.0578 BOND = 21946.6152 ANGLE = 58697.3447 DIHED = 77426.9893 1-4 NB = 25686.7656 1-4 EEL = 341210.0242 VDWAALS = 216390.1393 EELEC = -2800899.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 76510.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526828.1764 EKtot = 533594.2854 EPtot = -2060422.4618 BOND = 21867.0824 ANGLE = 58226.2799 DIHED = 77328.2476 1-4 NB = 25750.2353 1-4 EEL = 341294.6837 VDWAALS = 217534.0139 EELEC = -2802423.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 76511.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526826.5182 EKtot = 533347.7676 EPtot = -2060174.2857 BOND = 21862.4648 ANGLE = 58523.9595 DIHED = 77422.9026 1-4 NB = 25828.9246 1-4 EEL = 341602.1307 VDWAALS = 216784.7637 EELEC = -2802199.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 76512.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526826.3623 EKtot = 533643.6995 EPtot = -2060470.0618 BOND = 21888.6772 ANGLE = 58607.6163 DIHED = 77496.0639 1-4 NB = 25757.7716 1-4 EEL = 341264.6078 VDWAALS = 217289.6270 EELEC = -2802774.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 76513.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526828.8241 EKtot = 533561.8604 EPtot = -2060390.6845 BOND = 21928.3425 ANGLE = 58372.5033 DIHED = 77349.2282 1-4 NB = 25751.9784 1-4 EEL = 341641.0565 VDWAALS = 217511.5729 EELEC = -2802945.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 76514.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526829.8631 EKtot = 533196.9690 EPtot = -2060026.8321 BOND = 22166.6040 ANGLE = 58540.0250 DIHED = 77395.7895 1-4 NB = 25646.2559 1-4 EEL = 341321.7161 VDWAALS = 217364.2150 EELEC = -2802461.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 76515.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526824.6421 EKtot = 533507.9614 EPtot = -2060332.6035 BOND = 21993.7370 ANGLE = 58696.7728 DIHED = 77285.9656 1-4 NB = 25727.2969 1-4 EEL = 341412.2278 VDWAALS = 217217.6763 EELEC = -2802666.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 76516.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526826.0047 EKtot = 532434.5572 EPtot = -2059260.5619 BOND = 22097.7899 ANGLE = 58620.0164 DIHED = 77264.5651 1-4 NB = 25714.9373 1-4 EEL = 341156.5749 VDWAALS = 218327.5300 EELEC = -2802441.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 76517.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526822.5434 EKtot = 532469.6685 EPtot = -2059292.2120 BOND = 21791.0371 ANGLE = 58526.1653 DIHED = 77383.7302 1-4 NB = 25703.1883 1-4 EEL = 341756.3796 VDWAALS = 217333.1429 EELEC = -2801785.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 76518.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526822.7327 EKtot = 533431.3491 EPtot = -2060254.0818 BOND = 21984.4630 ANGLE = 58586.3291 DIHED = 77462.4887 1-4 NB = 25735.2422 1-4 EEL = 341476.5843 VDWAALS = 217363.9582 EELEC = -2802863.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 76519.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526834.2258 EKtot = 533607.6032 EPtot = -2060441.8289 BOND = 22217.1311 ANGLE = 58389.5771 DIHED = 77522.9534 1-4 NB = 25624.0371 1-4 EEL = 340951.6120 VDWAALS = 217433.1554 EELEC = -2802580.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 76520.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526823.2514 EKtot = 532983.8900 EPtot = -2059807.1415 BOND = 22103.4673 ANGLE = 58659.5136 DIHED = 77553.9584 1-4 NB = 25669.1549 1-4 EEL = 341038.1204 VDWAALS = 216919.6524 EELEC = -2801751.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 76521.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526824.8630 EKtot = 533361.8982 EPtot = -2060186.7612 BOND = 22129.7883 ANGLE = 58650.7878 DIHED = 77269.5100 1-4 NB = 25751.7864 1-4 EEL = 341280.7255 VDWAALS = 216083.2668 EELEC = -2801352.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 76522.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526826.1843 EKtot = 533460.6211 EPtot = -2060286.8054 BOND = 22002.1868 ANGLE = 58304.3048 DIHED = 77384.7170 1-4 NB = 25862.9460 1-4 EEL = 341331.4247 VDWAALS = 216948.7337 EELEC = -2802121.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 76523.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526824.1091 EKtot = 532234.9812 EPtot = -2059059.0902 BOND = 21949.0026 ANGLE = 58557.2017 DIHED = 77407.2929 1-4 NB = 25700.4279 1-4 EEL = 341077.8102 VDWAALS = 216493.3325 EELEC = -2800244.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 76524.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526826.8080 EKtot = 533479.3795 EPtot = -2060306.1875 BOND = 22044.4863 ANGLE = 58465.3610 DIHED = 77289.0062 1-4 NB = 25555.9494 1-4 EEL = 341071.2594 VDWAALS = 217630.5028 EELEC = -2802362.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 76525.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526824.0306 EKtot = 532415.9135 EPtot = -2059239.9441 BOND = 21966.1538 ANGLE = 59007.8518 DIHED = 77423.6636 1-4 NB = 25641.7545 1-4 EEL = 340896.8490 VDWAALS = 218780.7909 EELEC = -2802957.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 76526.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526829.7403 EKtot = 533945.8070 EPtot = -2060775.5472 BOND = 21961.5590 ANGLE = 58340.1589 DIHED = 77423.4282 1-4 NB = 25629.2984 1-4 EEL = 341310.6110 VDWAALS = 216519.1698 EELEC = -2801959.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 76527.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526833.4356 EKtot = 533347.7920 EPtot = -2060181.2276 BOND = 22028.5280 ANGLE = 58564.3848 DIHED = 77295.3546 1-4 NB = 25613.3249 1-4 EEL = 341589.1140 VDWAALS = 217160.7302 EELEC = -2802432.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 76528.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526822.8543 EKtot = 533731.5552 EPtot = -2060554.4095 BOND = 21903.2912 ANGLE = 58302.6799 DIHED = 77560.1540 1-4 NB = 25703.1955 1-4 EEL = 341485.2822 VDWAALS = 217650.3560 EELEC = -2803159.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 76529.000 TEMP(K) = 349.46 PRESS = 0.0 Etot = -1526829.4972 EKtot = 534584.1394 EPtot = -2061413.6366 BOND = 21767.0179 ANGLE = 58396.4469 DIHED = 77328.6036 1-4 NB = 25744.5574 1-4 EEL = 341500.2776 VDWAALS = 218082.0331 EELEC = -2804232.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 76530.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526828.7380 EKtot = 532649.1883 EPtot = -2059477.9263 BOND = 21832.4574 ANGLE = 58398.2845 DIHED = 77579.3390 1-4 NB = 25746.7779 1-4 EEL = 341269.1787 VDWAALS = 216441.9050 EELEC = -2800745.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 76531.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526820.4060 EKtot = 532237.7549 EPtot = -2059058.1608 BOND = 21959.7533 ANGLE = 58509.9087 DIHED = 77355.0657 1-4 NB = 25747.2449 1-4 EEL = 341359.7646 VDWAALS = 216637.6665 EELEC = -2800627.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 76532.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526833.3763 EKtot = 533377.8840 EPtot = -2060211.2603 BOND = 21859.2776 ANGLE = 58359.7687 DIHED = 77530.6246 1-4 NB = 25681.2542 1-4 EEL = 341149.1568 VDWAALS = 218105.6156 EELEC = -2802896.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 76533.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526831.6590 EKtot = 533204.2261 EPtot = -2060035.8851 BOND = 22084.5941 ANGLE = 58609.9568 DIHED = 77383.3193 1-4 NB = 25702.4810 1-4 EEL = 341201.0969 VDWAALS = 217190.9162 EELEC = -2802208.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 76534.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526825.1132 EKtot = 533060.7814 EPtot = -2059885.8946 BOND = 22312.4100 ANGLE = 58584.1324 DIHED = 77503.5950 1-4 NB = 25664.6455 1-4 EEL = 341315.4906 VDWAALS = 216956.0319 EELEC = -2802222.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 76535.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526825.7419 EKtot = 532713.8700 EPtot = -2059539.6119 BOND = 22044.7408 ANGLE = 59050.0053 DIHED = 77529.4974 1-4 NB = 25653.3277 1-4 EEL = 341213.7430 VDWAALS = 218317.6542 EELEC = -2803348.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 76536.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526825.9369 EKtot = 532297.1282 EPtot = -2059123.0651 BOND = 22029.0144 ANGLE = 58474.8476 DIHED = 77329.2768 1-4 NB = 25767.2467 1-4 EEL = 341228.0553 VDWAALS = 218273.7589 EELEC = -2802225.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 76537.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526818.7971 EKtot = 533161.1746 EPtot = -2059979.9717 BOND = 22165.4501 ANGLE = 58789.8784 DIHED = 77539.8434 1-4 NB = 25608.4183 1-4 EEL = 341131.6789 VDWAALS = 217442.5080 EELEC = -2802657.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 76538.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526821.7163 EKtot = 532248.2265 EPtot = -2059069.9428 BOND = 22119.8074 ANGLE = 58773.6948 DIHED = 77558.0366 1-4 NB = 25714.7742 1-4 EEL = 341313.8474 VDWAALS = 216373.9175 EELEC = -2800924.0207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 76539.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526821.1251 EKtot = 532160.2941 EPtot = -2058981.4192 BOND = 22310.6809 ANGLE = 58470.9792 DIHED = 77395.4013 1-4 NB = 25708.8814 1-4 EEL = 341214.8797 VDWAALS = 216475.7246 EELEC = -2800557.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 76540.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526826.2613 EKtot = 532920.2452 EPtot = -2059746.5065 BOND = 22158.7495 ANGLE = 58790.7814 DIHED = 77660.1528 1-4 NB = 25649.8768 1-4 EEL = 341063.2696 VDWAALS = 217665.9096 EELEC = -2802735.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 76541.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526831.3994 EKtot = 533688.5510 EPtot = -2060519.9503 BOND = 21930.9315 ANGLE = 58341.4667 DIHED = 77386.3200 1-4 NB = 25838.1750 1-4 EEL = 341404.2774 VDWAALS = 217206.0767 EELEC = -2802627.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 76542.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526828.5055 EKtot = 533099.7700 EPtot = -2059928.2755 BOND = 22201.5142 ANGLE = 58793.2102 DIHED = 77460.4136 1-4 NB = 25601.9347 1-4 EEL = 340967.3708 VDWAALS = 217507.7179 EELEC = -2802460.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 76543.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526829.3226 EKtot = 532658.6370 EPtot = -2059487.9596 BOND = 22168.7756 ANGLE = 58823.5032 DIHED = 77459.7948 1-4 NB = 25623.2626 1-4 EEL = 341212.4473 VDWAALS = 217051.1765 EELEC = -2801826.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 76544.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526827.0686 EKtot = 532974.6750 EPtot = -2059801.7435 BOND = 21924.4655 ANGLE = 58452.4438 DIHED = 77324.6005 1-4 NB = 25847.3897 1-4 EEL = 341503.9466 VDWAALS = 216609.5553 EELEC = -2801464.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 76545.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526823.1996 EKtot = 532485.5573 EPtot = -2059308.7569 BOND = 21969.8002 ANGLE = 58534.1844 DIHED = 77317.9842 1-4 NB = 25814.0725 1-4 EEL = 341357.7999 VDWAALS = 216988.4805 EELEC = -2801291.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 76546.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526822.1077 EKtot = 532960.3805 EPtot = -2059782.4882 BOND = 21911.6381 ANGLE = 58445.2743 DIHED = 77465.7529 1-4 NB = 25679.5940 1-4 EEL = 341249.4756 VDWAALS = 217663.8560 EELEC = -2802198.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 76547.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526820.5461 EKtot = 532516.5770 EPtot = -2059337.1231 BOND = 22306.9042 ANGLE = 58685.3418 DIHED = 77243.7481 1-4 NB = 25594.3248 1-4 EEL = 341276.3098 VDWAALS = 217460.6162 EELEC = -2801904.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 76548.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526822.4910 EKtot = 532879.7592 EPtot = -2059702.2502 BOND = 22297.9560 ANGLE = 58201.1614 DIHED = 77291.1154 1-4 NB = 25929.6645 1-4 EEL = 341501.6644 VDWAALS = 217162.4795 EELEC = -2802086.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 76549.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526825.5408 EKtot = 533449.7583 EPtot = -2060275.2991 BOND = 22037.1592 ANGLE = 58529.4475 DIHED = 77303.5460 1-4 NB = 25867.6162 1-4 EEL = 341507.0384 VDWAALS = 217145.3864 EELEC = -2802665.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 76550.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526827.0538 EKtot = 532629.3633 EPtot = -2059456.4172 BOND = 22187.1660 ANGLE = 58347.8449 DIHED = 77347.7008 1-4 NB = 25583.3607 1-4 EEL = 341326.3674 VDWAALS = 216177.9645 EELEC = -2800426.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 76551.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526822.6321 EKtot = 532628.1653 EPtot = -2059450.7973 BOND = 22155.8281 ANGLE = 58603.8555 DIHED = 77471.8744 1-4 NB = 25626.4985 1-4 EEL = 341077.7641 VDWAALS = 216801.3982 EELEC = -2801188.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 76552.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526823.5232 EKtot = 533001.7385 EPtot = -2059825.2617 BOND = 21970.3875 ANGLE = 58759.3979 DIHED = 77178.8227 1-4 NB = 25796.3524 1-4 EEL = 341328.2974 VDWAALS = 217009.2124 EELEC = -2801867.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 76553.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526828.1394 EKtot = 532986.0800 EPtot = -2059814.2195 BOND = 22143.9980 ANGLE = 58255.6771 DIHED = 77404.0290 1-4 NB = 25783.7088 1-4 EEL = 341530.2126 VDWAALS = 216205.5723 EELEC = -2801137.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 76554.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526830.0765 EKtot = 532899.5418 EPtot = -2059729.6183 BOND = 21986.7640 ANGLE = 58502.5088 DIHED = 77591.6759 1-4 NB = 25618.7566 1-4 EEL = 341341.0082 VDWAALS = 216624.6082 EELEC = -2801394.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 76555.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526820.7536 EKtot = 533469.7578 EPtot = -2060290.5113 BOND = 22003.5405 ANGLE = 58564.2581 DIHED = 77233.7077 1-4 NB = 25656.2776 1-4 EEL = 341229.6042 VDWAALS = 217273.4258 EELEC = -2802251.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 76556.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526826.9667 EKtot = 533145.7749 EPtot = -2059972.7416 BOND = 22122.1045 ANGLE = 58577.9003 DIHED = 77460.9697 1-4 NB = 25492.1855 1-4 EEL = 340892.2073 VDWAALS = 215757.5972 EELEC = -2800275.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 76557.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526829.7455 EKtot = 532975.9218 EPtot = -2059805.6673 BOND = 21890.3752 ANGLE = 58534.7693 DIHED = 77359.8474 1-4 NB = 25860.1458 1-4 EEL = 341346.4085 VDWAALS = 215800.2502 EELEC = -2800597.4637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 76558.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526825.6812 EKtot = 533385.7998 EPtot = -2060211.4810 BOND = 22079.7824 ANGLE = 58583.5422 DIHED = 77468.9372 1-4 NB = 25637.6678 1-4 EEL = 341192.5153 VDWAALS = 219014.7010 EELEC = -2804188.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 76559.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526828.4299 EKtot = 533343.2673 EPtot = -2060171.6973 BOND = 22061.3982 ANGLE = 58570.6355 DIHED = 77379.8700 1-4 NB = 25751.3685 1-4 EEL = 341226.9805 VDWAALS = 217286.8960 EELEC = -2802448.8460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 76560.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526828.5861 EKtot = 533330.5468 EPtot = -2060159.1329 BOND = 21971.6555 ANGLE = 58210.5728 DIHED = 77365.5104 1-4 NB = 25746.3241 1-4 EEL = 341522.2696 VDWAALS = 218209.9940 EELEC = -2803185.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 76561.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526820.9643 EKtot = 533182.9383 EPtot = -2060003.9025 BOND = 22051.3106 ANGLE = 58761.7736 DIHED = 77260.7904 1-4 NB = 25723.6621 1-4 EEL = 341252.4863 VDWAALS = 215615.3532 EELEC = -2800669.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 76562.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526822.8133 EKtot = 532349.7737 EPtot = -2059172.5870 BOND = 21904.9139 ANGLE = 58675.6320 DIHED = 77170.7268 1-4 NB = 25708.6765 1-4 EEL = 341138.6029 VDWAALS = 217225.0814 EELEC = -2800996.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 76563.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526825.5948 EKtot = 533900.5692 EPtot = -2060726.1640 BOND = 22046.1732 ANGLE = 58667.6028 DIHED = 77455.7793 1-4 NB = 25685.0647 1-4 EEL = 341315.1504 VDWAALS = 216834.3844 EELEC = -2802730.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 76564.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526821.4558 EKtot = 533358.3295 EPtot = -2060179.7852 BOND = 22176.0792 ANGLE = 58371.6427 DIHED = 77420.4532 1-4 NB = 25686.8116 1-4 EEL = 341093.1470 VDWAALS = 217938.9336 EELEC = -2802866.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 76565.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526824.4878 EKtot = 533330.6862 EPtot = -2060155.1740 BOND = 22185.7333 ANGLE = 58355.4106 DIHED = 77387.0872 1-4 NB = 25613.2212 1-4 EEL = 341177.1822 VDWAALS = 216964.4665 EELEC = -2801838.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 76566.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526825.1155 EKtot = 533929.3558 EPtot = -2060754.4713 BOND = 22053.3127 ANGLE = 58759.0398 DIHED = 77436.8312 1-4 NB = 25594.0507 1-4 EEL = 341220.5867 VDWAALS = 216886.5151 EELEC = -2802704.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 76567.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526821.8562 EKtot = 533337.5787 EPtot = -2060159.4349 BOND = 22043.6240 ANGLE = 58567.9613 DIHED = 77251.1815 1-4 NB = 25795.2704 1-4 EEL = 341058.9294 VDWAALS = 217886.1065 EELEC = -2802762.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 76568.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526822.5883 EKtot = 533517.0325 EPtot = -2060339.6209 BOND = 22177.4530 ANGLE = 58414.8176 DIHED = 77298.0202 1-4 NB = 25693.6266 1-4 EEL = 341260.1136 VDWAALS = 217702.4526 EELEC = -2802886.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 76569.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526818.7465 EKtot = 532609.9011 EPtot = -2059428.6476 BOND = 21944.1425 ANGLE = 58568.0175 DIHED = 77535.5797 1-4 NB = 25794.2944 1-4 EEL = 341201.5596 VDWAALS = 216304.3271 EELEC = -2800776.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 76570.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526820.7465 EKtot = 532232.4277 EPtot = -2059053.1742 BOND = 22007.6395 ANGLE = 58604.6061 DIHED = 77389.7237 1-4 NB = 25596.5696 1-4 EEL = 341155.4217 VDWAALS = 217777.7466 EELEC = -2801584.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 76571.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526817.5564 EKtot = 533071.3005 EPtot = -2059888.8568 BOND = 22160.0996 ANGLE = 58549.1473 DIHED = 77354.2505 1-4 NB = 25573.4164 1-4 EEL = 341030.9399 VDWAALS = 215991.8178 EELEC = -2800548.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 76572.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526825.5894 EKtot = 533254.1292 EPtot = -2060079.7185 BOND = 21806.2849 ANGLE = 58396.6382 DIHED = 77470.9553 1-4 NB = 25760.9562 1-4 EEL = 340981.9599 VDWAALS = 216551.8184 EELEC = -2801048.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 76573.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526828.2866 EKtot = 533173.2971 EPtot = -2060001.5838 BOND = 21834.7357 ANGLE = 58830.0666 DIHED = 77397.8142 1-4 NB = 25737.5800 1-4 EEL = 341078.5687 VDWAALS = 218120.3467 EELEC = -2803000.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 76574.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526827.9447 EKtot = 533349.6198 EPtot = -2060177.5646 BOND = 22202.5519 ANGLE = 58216.7390 DIHED = 77468.6447 1-4 NB = 25680.6864 1-4 EEL = 341387.5139 VDWAALS = 218478.6590 EELEC = -2803612.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 76575.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526826.6854 EKtot = 533521.5471 EPtot = -2060348.2324 BOND = 22244.1179 ANGLE = 58794.6902 DIHED = 77504.1459 1-4 NB = 25593.4103 1-4 EEL = 340973.3256 VDWAALS = 216852.9928 EELEC = -2802310.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 76576.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526826.0177 EKtot = 532539.1261 EPtot = -2059365.1439 BOND = 21933.1388 ANGLE = 58828.7274 DIHED = 77278.1662 1-4 NB = 25716.9368 1-4 EEL = 341133.9643 VDWAALS = 218058.3931 EELEC = -2802314.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 76577.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526830.2037 EKtot = 532793.8715 EPtot = -2059624.0751 BOND = 22136.7685 ANGLE = 58453.6647 DIHED = 77619.0841 1-4 NB = 25568.3626 1-4 EEL = 340930.9202 VDWAALS = 215156.0942 EELEC = -2799488.9695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 76578.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526825.6403 EKtot = 533549.7165 EPtot = -2060375.3568 BOND = 22036.9546 ANGLE = 58889.3605 DIHED = 77448.9397 1-4 NB = 25583.7072 1-4 EEL = 340816.8644 VDWAALS = 216128.0239 EELEC = -2801279.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 76579.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526815.2986 EKtot = 532949.8773 EPtot = -2059765.1759 BOND = 22176.9165 ANGLE = 58805.4460 DIHED = 77416.3765 1-4 NB = 25642.6958 1-4 EEL = 340652.3803 VDWAALS = 216308.6320 EELEC = -2800767.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 76580.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526826.3605 EKtot = 532905.0888 EPtot = -2059731.4493 BOND = 21849.1531 ANGLE = 58351.1042 DIHED = 77396.7739 1-4 NB = 25800.7571 1-4 EEL = 341296.3124 VDWAALS = 217601.7783 EELEC = -2802027.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 76581.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526822.0306 EKtot = 533689.5014 EPtot = -2060511.5321 BOND = 22072.7017 ANGLE = 58572.0639 DIHED = 77250.1412 1-4 NB = 25682.2526 1-4 EEL = 341217.7846 VDWAALS = 217903.7114 EELEC = -2803210.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 76582.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526821.9455 EKtot = 533672.3897 EPtot = -2060494.3352 BOND = 22112.5367 ANGLE = 58832.8760 DIHED = 77154.3853 1-4 NB = 25637.6016 1-4 EEL = 340888.5288 VDWAALS = 218027.7421 EELEC = -2803148.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 76583.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526822.1506 EKtot = 533702.3950 EPtot = -2060524.5456 BOND = 21903.9578 ANGLE = 58739.9585 DIHED = 77339.5241 1-4 NB = 25596.3528 1-4 EEL = 341075.0085 VDWAALS = 216773.3767 EELEC = -2801952.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 76584.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526822.9644 EKtot = 532288.7855 EPtot = -2059111.7499 BOND = 21917.1929 ANGLE = 58697.9827 DIHED = 77492.7118 1-4 NB = 25626.9305 1-4 EEL = 341141.1311 VDWAALS = 217118.0153 EELEC = -2801105.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 76585.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526828.0125 EKtot = 533741.0303 EPtot = -2060569.0429 BOND = 21923.7975 ANGLE = 58921.0248 DIHED = 77220.9345 1-4 NB = 25577.0910 1-4 EEL = 341459.5620 VDWAALS = 217133.9815 EELEC = -2802805.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 76586.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526828.0355 EKtot = 532865.0676 EPtot = -2059693.1031 BOND = 21960.3771 ANGLE = 58934.6462 DIHED = 77407.9977 1-4 NB = 25522.3786 1-4 EEL = 341134.0712 VDWAALS = 216360.3262 EELEC = -2801012.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 76587.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526821.8650 EKtot = 532590.8463 EPtot = -2059412.7113 BOND = 22049.3025 ANGLE = 58886.0844 DIHED = 77435.9891 1-4 NB = 25636.8654 1-4 EEL = 341315.7473 VDWAALS = 216920.9251 EELEC = -2801657.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 76588.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526826.7306 EKtot = 532448.2396 EPtot = -2059274.9702 BOND = 21889.5550 ANGLE = 58494.7577 DIHED = 77511.9261 1-4 NB = 25613.7735 1-4 EEL = 341188.6299 VDWAALS = 217517.3087 EELEC = -2801490.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 76589.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526824.4567 EKtot = 533342.1107 EPtot = -2060166.5673 BOND = 22032.8474 ANGLE = 58627.0891 DIHED = 77391.5758 1-4 NB = 25621.2187 1-4 EEL = 341134.5657 VDWAALS = 216477.0910 EELEC = -2801450.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 76590.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526823.3418 EKtot = 533046.8191 EPtot = -2059870.1609 BOND = 21907.3218 ANGLE = 58716.3008 DIHED = 77271.6008 1-4 NB = 25664.2634 1-4 EEL = 341214.3537 VDWAALS = 216562.7715 EELEC = -2801206.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 76591.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526821.3473 EKtot = 533250.8591 EPtot = -2060072.2064 BOND = 21981.1766 ANGLE = 58836.8316 DIHED = 77419.5164 1-4 NB = 25491.7670 1-4 EEL = 341362.1473 VDWAALS = 216527.4687 EELEC = -2801691.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 76592.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526819.5475 EKtot = 533075.4177 EPtot = -2059894.9652 BOND = 21975.4466 ANGLE = 58402.3221 DIHED = 77449.0407 1-4 NB = 25733.4607 1-4 EEL = 341034.4123 VDWAALS = 218021.0536 EELEC = -2802510.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 76593.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526821.2450 EKtot = 533142.5337 EPtot = -2059963.7787 BOND = 22126.5289 ANGLE = 58557.2819 DIHED = 77446.5759 1-4 NB = 25550.1308 1-4 EEL = 340981.4479 VDWAALS = 215912.6909 EELEC = -2800538.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 76594.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526821.0207 EKtot = 533281.0435 EPtot = -2060102.0643 BOND = 22115.7960 ANGLE = 58449.4756 DIHED = 77597.8625 1-4 NB = 25581.1679 1-4 EEL = 340974.1403 VDWAALS = 216626.6464 EELEC = -2801447.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 76595.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526817.2343 EKtot = 532779.6620 EPtot = -2059596.8963 BOND = 22167.0646 ANGLE = 58266.4723 DIHED = 77358.4807 1-4 NB = 25711.6735 1-4 EEL = 341049.3237 VDWAALS = 218427.0985 EELEC = -2802577.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 76596.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526818.2650 EKtot = 532625.6201 EPtot = -2059443.8851 BOND = 22096.4243 ANGLE = 58384.3317 DIHED = 77416.9219 1-4 NB = 25719.1842 1-4 EEL = 341165.2274 VDWAALS = 216540.9643 EELEC = -2800766.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 76597.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526816.4439 EKtot = 532935.6790 EPtot = -2059752.1229 BOND = 22150.3701 ANGLE = 58588.0938 DIHED = 77272.9913 1-4 NB = 25633.8474 1-4 EEL = 341468.3682 VDWAALS = 217078.8692 EELEC = -2801944.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 76598.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526820.0274 EKtot = 532972.9024 EPtot = -2059792.9298 BOND = 22061.1720 ANGLE = 58258.4792 DIHED = 77471.0569 1-4 NB = 25723.2081 1-4 EEL = 341376.4902 VDWAALS = 216942.8610 EELEC = -2801626.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 76599.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526822.8475 EKtot = 532915.4542 EPtot = -2059738.3017 BOND = 21918.7944 ANGLE = 58551.2840 DIHED = 77424.1922 1-4 NB = 25679.0222 1-4 EEL = 341450.6898 VDWAALS = 217030.2991 EELEC = -2801792.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 76600.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526820.5639 EKtot = 532037.6257 EPtot = -2058858.1896 BOND = 21926.8764 ANGLE = 58571.0456 DIHED = 77412.9629 1-4 NB = 25564.1861 1-4 EEL = 340939.3311 VDWAALS = 215883.8418 EELEC = -2799156.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 76600.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526829.4453 EKtot = 533035.4447 EPtot = -2059864.8900 BOND = 22068.0786 ANGLE = 58573.3143 DIHED = 77403.6045 1-4 NB = 25672.9002 1-4 EEL = 341226.6458 VDWAALS = 217193.0019 EELEC = -2802002.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 76600.000 TEMP(K) = 0.32 PRESS = 0.0 Etot = 5.0624 EKtot = 487.7639 EPtot = 488.7470 BOND = 132.6925 ANGLE = 179.1246 DIHED = 102.4310 1-4 NB = 78.7072 1-4 EEL = 176.6658 VDWAALS = 685.9026 EELEC = 902.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.3241 Ewald error estimate: 0.2121E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11730.36 25.58 | Nonbond 32026.06 69.84 | Bond 11.87 0.03 | Angle 96.83 0.21 | Dihedral 386.32 0.84 | Shake 814.65 1.78 | RunMD 792.05 1.73 | Other 0.61 0.00 | ------------------------------ | Total 45858.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4373.65 9.54 | Build List 1483.89 3.24 | --------------------------------- | Total 5857.54 12.77 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16445.46 35.86 | Exclude Masked 442.17 0.96 | Other 1484.89 3.24 | --------------------------------- | Total 18372.52 40.06 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 521.87 1.14 | Grid Charges 545.32 1.19 | Scalar Sum 1977.15 4.31 | Gradient Sum 819.29 1.79 | FFT 3697.41 8.06 | --------------------------------- | Total 7561.04 16.49 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.09 0.48 | Image Reassign 14.72 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.57 0.51 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 47809.28 seconds | Master Total CPU time: 47815.21 seconds 13.28 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47899 seconds | Master Total wall time: 47905 seconds 13.31 hours