------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/20/2008 at 11:05:02 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod181.out | INPCRD: 123_1SVT_chainA_apo_prod180.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod181.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod181.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &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 = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 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 = 1000000, 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 = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =177800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 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) = 177801.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318181.8568 EKtot = 78246.1112 EPtot = -396427.9680 BOND = 1422.0114 ANGLE = 3678.4083 DIHED = 5365.3405 1-4 NB = 1763.8671 1-4 EEL = 24277.7935 VDWAALS = 52869.3452 EELEC = -485804.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 177802.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318181.3854 EKtot = 78055.1500 EPtot = -396236.5354 BOND = 1385.5400 ANGLE = 3705.5962 DIHED = 5412.8184 1-4 NB = 1804.1329 1-4 EEL = 24336.4874 VDWAALS = 52413.0478 EELEC = -485294.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 177803.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318179.3145 EKtot = 77806.9769 EPtot = -395986.2914 BOND = 1403.6625 ANGLE = 3750.8561 DIHED = 5359.1045 1-4 NB = 1747.3146 1-4 EEL = 24315.9582 VDWAALS = 52587.5794 EELEC = -485150.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 177804.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318180.3848 EKtot = 77811.3692 EPtot = -395991.7540 BOND = 1385.1571 ANGLE = 3705.8180 DIHED = 5372.6899 1-4 NB = 1769.3011 1-4 EEL = 24342.1747 VDWAALS = 52186.1910 EELEC = -484753.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 177805.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318181.8824 EKtot = 78297.8657 EPtot = -396479.7482 BOND = 1367.1158 ANGLE = 3684.4569 DIHED = 5367.3871 1-4 NB = 1783.3077 1-4 EEL = 24262.3003 VDWAALS = 52877.9590 EELEC = -485822.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 177806.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318180.5222 EKtot = 78077.1579 EPtot = -396257.6800 BOND = 1410.6751 ANGLE = 3673.3045 DIHED = 5410.7435 1-4 NB = 1798.5061 1-4 EEL = 24337.7968 VDWAALS = 52064.7524 EELEC = -484953.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 177807.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318180.4913 EKtot = 78306.3300 EPtot = -396486.8213 BOND = 1362.5877 ANGLE = 3662.7449 DIHED = 5355.1777 1-4 NB = 1785.6274 1-4 EEL = 24288.9528 VDWAALS = 52586.4408 EELEC = -485528.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 177808.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318180.1749 EKtot = 77967.4774 EPtot = -396147.6523 BOND = 1454.5202 ANGLE = 3700.5662 DIHED = 5360.2950 1-4 NB = 1773.1927 1-4 EEL = 24274.2211 VDWAALS = 52111.6306 EELEC = -484822.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 177809.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318179.3897 EKtot = 78103.8168 EPtot = -396283.2065 BOND = 1351.9395 ANGLE = 3718.1118 DIHED = 5344.3115 1-4 NB = 1789.4018 1-4 EEL = 24312.6409 VDWAALS = 52634.1328 EELEC = -485433.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 177810.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318184.2509 EKtot = 77974.7043 EPtot = -396158.9552 BOND = 1395.5146 ANGLE = 3631.1918 DIHED = 5369.4561 1-4 NB = 1754.1187 1-4 EEL = 24297.6944 VDWAALS = 52457.8429 EELEC = -485064.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 177811.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318180.2464 EKtot = 77965.5129 EPtot = -396145.7593 BOND = 1419.9693 ANGLE = 3663.2219 DIHED = 5377.0945 1-4 NB = 1786.5401 1-4 EEL = 24310.2898 VDWAALS = 51745.2013 EELEC = -484448.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 177812.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318180.6893 EKtot = 77940.2665 EPtot = -396120.9558 BOND = 1333.6932 ANGLE = 3752.9404 DIHED = 5371.3648 1-4 NB = 1797.0313 1-4 EEL = 24337.3979 VDWAALS = 52361.0295 EELEC = -485074.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 177813.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318182.2933 EKtot = 78157.0010 EPtot = -396339.2943 BOND = 1404.2257 ANGLE = 3696.9888 DIHED = 5420.5965 1-4 NB = 1786.2097 1-4 EEL = 24280.0221 VDWAALS = 52203.4270 EELEC = -485130.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 177814.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318181.7105 EKtot = 78413.1998 EPtot = -396594.9102 BOND = 1395.2278 ANGLE = 3693.3421 DIHED = 5337.9464 1-4 NB = 1793.8993 1-4 EEL = 24375.0671 VDWAALS = 52322.5695 EELEC = -485512.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 177815.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318180.6615 EKtot = 77933.7664 EPtot = -396114.4279 BOND = 1394.0422 ANGLE = 3671.3557 DIHED = 5389.6464 1-4 NB = 1797.5257 1-4 EEL = 24361.2269 VDWAALS = 52464.4907 EELEC = -485192.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 177816.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318180.0258 EKtot = 77993.2513 EPtot = -396173.2771 BOND = 1414.8492 ANGLE = 3709.2537 DIHED = 5329.6428 1-4 NB = 1788.4682 1-4 EEL = 24299.5461 VDWAALS = 52123.6920 EELEC = -484838.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 177817.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318180.4908 EKtot = 78065.8250 EPtot = -396246.3158 BOND = 1379.3989 ANGLE = 3723.4793 DIHED = 5358.5305 1-4 NB = 1777.9567 1-4 EEL = 24366.7785 VDWAALS = 52783.9564 EELEC = -485636.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 177818.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318181.1167 EKtot = 78054.0469 EPtot = -396235.1637 BOND = 1374.3702 ANGLE = 3613.9044 DIHED = 5321.8623 1-4 NB = 1804.0037 1-4 EEL = 24357.8329 VDWAALS = 52852.3873 EELEC = -485559.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 177819.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318180.7568 EKtot = 78376.7351 EPtot = -396557.4919 BOND = 1428.0961 ANGLE = 3667.7038 DIHED = 5359.6703 1-4 NB = 1792.5703 1-4 EEL = 24246.9891 VDWAALS = 52327.8012 EELEC = -485380.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 177820.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318180.7017 EKtot = 77996.1168 EPtot = -396176.8185 BOND = 1395.8119 ANGLE = 3708.7980 DIHED = 5382.1941 1-4 NB = 1774.0584 1-4 EEL = 24275.7003 VDWAALS = 52856.3158 EELEC = -485569.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 177821.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318181.4547 EKtot = 77840.2778 EPtot = -396021.7324 BOND = 1386.2288 ANGLE = 3759.4823 DIHED = 5394.2260 1-4 NB = 1809.3730 1-4 EEL = 24281.8962 VDWAALS = 52799.9398 EELEC = -485452.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 177822.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318180.0293 EKtot = 78181.2125 EPtot = -396361.2417 BOND = 1387.1658 ANGLE = 3671.1565 DIHED = 5384.1411 1-4 NB = 1779.5245 1-4 EEL = 24283.2845 VDWAALS = 51957.4693 EELEC = -484823.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 177823.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318181.6365 EKtot = 77974.5463 EPtot = -396156.1828 BOND = 1382.7895 ANGLE = 3666.1195 DIHED = 5396.1385 1-4 NB = 1780.9750 1-4 EEL = 24295.4068 VDWAALS = 51921.2316 EELEC = -484598.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 177824.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318181.0536 EKtot = 78160.4580 EPtot = -396341.5116 BOND = 1419.5544 ANGLE = 3704.0208 DIHED = 5360.1977 1-4 NB = 1768.3242 1-4 EEL = 24319.9977 VDWAALS = 52371.6405 EELEC = -485285.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 177825.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318180.1769 EKtot = 78053.7797 EPtot = -396233.9566 BOND = 1382.5731 ANGLE = 3690.8597 DIHED = 5348.4630 1-4 NB = 1792.6688 1-4 EEL = 24317.7608 VDWAALS = 52301.3833 EELEC = -485067.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 177826.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318180.1022 EKtot = 78058.3732 EPtot = -396238.4754 BOND = 1363.3687 ANGLE = 3686.8980 DIHED = 5419.8310 1-4 NB = 1765.7194 1-4 EEL = 24297.3265 VDWAALS = 52179.4958 EELEC = -484951.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 177827.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318180.7623 EKtot = 77962.6543 EPtot = -396143.4167 BOND = 1372.0570 ANGLE = 3688.6285 DIHED = 5395.0662 1-4 NB = 1774.6225 1-4 EEL = 24361.9304 VDWAALS = 52414.6019 EELEC = -485150.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 177828.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318179.7595 EKtot = 77856.3296 EPtot = -396036.0891 BOND = 1338.7542 ANGLE = 3741.0656 DIHED = 5386.4994 1-4 NB = 1802.7342 1-4 EEL = 24344.1744 VDWAALS = 52485.0780 EELEC = -485134.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 177829.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318178.8363 EKtot = 77956.8298 EPtot = -396135.6661 BOND = 1405.1916 ANGLE = 3688.7341 DIHED = 5375.0621 1-4 NB = 1782.2032 1-4 EEL = 24354.0236 VDWAALS = 52169.3169 EELEC = -484910.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 177830.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318181.7881 EKtot = 78207.5075 EPtot = -396389.2955 BOND = 1359.9435 ANGLE = 3612.8203 DIHED = 5374.0366 1-4 NB = 1782.8959 1-4 EEL = 24336.8705 VDWAALS = 52077.2400 EELEC = -484933.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 177831.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318179.9292 EKtot = 77861.0314 EPtot = -396040.9606 BOND = 1384.6974 ANGLE = 3751.1072 DIHED = 5378.5543 1-4 NB = 1738.9228 1-4 EEL = 24318.6010 VDWAALS = 52318.0819 EELEC = -484930.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 177832.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318180.6460 EKtot = 78130.2477 EPtot = -396310.8937 BOND = 1352.5518 ANGLE = 3749.1513 DIHED = 5362.8686 1-4 NB = 1796.4430 1-4 EEL = 24373.4176 VDWAALS = 52996.5236 EELEC = -485941.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 177833.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -318180.6331 EKtot = 78658.2658 EPtot = -396838.8988 BOND = 1451.1997 ANGLE = 3744.8757 DIHED = 5396.1858 1-4 NB = 1786.6036 1-4 EEL = 24262.7105 VDWAALS = 52469.5405 EELEC = -485950.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 177834.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318179.7443 EKtot = 78032.7652 EPtot = -396212.5095 BOND = 1375.6944 ANGLE = 3729.1068 DIHED = 5366.0715 1-4 NB = 1772.8429 1-4 EEL = 24242.5388 VDWAALS = 52153.2581 EELEC = -484852.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 177835.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318181.1075 EKtot = 78488.0681 EPtot = -396669.1756 BOND = 1396.2799 ANGLE = 3715.4213 DIHED = 5352.8536 1-4 NB = 1799.0798 1-4 EEL = 24264.3459 VDWAALS = 52241.6567 EELEC = -485438.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 177836.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318181.4599 EKtot = 78286.7649 EPtot = -396468.2248 BOND = 1436.4876 ANGLE = 3654.3559 DIHED = 5340.5205 1-4 NB = 1782.8257 1-4 EEL = 24313.9385 VDWAALS = 52523.9972 EELEC = -485520.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 177837.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318180.6007 EKtot = 78061.7576 EPtot = -396242.3583 BOND = 1396.4227 ANGLE = 3649.4356 DIHED = 5362.1983 1-4 NB = 1810.7565 1-4 EEL = 24291.0751 VDWAALS = 52311.9919 EELEC = -485064.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 177838.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318179.7261 EKtot = 77996.0649 EPtot = -396175.7910 BOND = 1385.9126 ANGLE = 3681.9307 DIHED = 5394.9171 1-4 NB = 1790.0608 1-4 EEL = 24356.3262 VDWAALS = 52975.2414 EELEC = -485760.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 177839.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318180.7115 EKtot = 78277.6268 EPtot = -396458.3382 BOND = 1450.3870 ANGLE = 3659.6346 DIHED = 5390.7563 1-4 NB = 1770.9504 1-4 EEL = 24292.2411 VDWAALS = 52750.3776 EELEC = -485772.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 177840.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318180.0987 EKtot = 78086.8428 EPtot = -396266.9415 BOND = 1351.7322 ANGLE = 3689.3060 DIHED = 5368.5301 1-4 NB = 1814.0682 1-4 EEL = 24277.1799 VDWAALS = 52572.7916 EELEC = -485340.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 177841.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318180.6921 EKtot = 78105.8006 EPtot = -396286.4927 BOND = 1364.8594 ANGLE = 3622.1809 DIHED = 5414.6606 1-4 NB = 1792.0827 1-4 EEL = 24334.8086 VDWAALS = 52766.3128 EELEC = -485581.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 177842.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318181.1701 EKtot = 78447.1406 EPtot = -396628.3107 BOND = 1385.0189 ANGLE = 3709.6498 DIHED = 5342.3145 1-4 NB = 1799.3781 1-4 EEL = 24348.2231 VDWAALS = 52240.7548 EELEC = -485453.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 177843.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318180.7462 EKtot = 77972.6019 EPtot = -396153.3481 BOND = 1397.6600 ANGLE = 3696.2405 DIHED = 5368.6484 1-4 NB = 1780.0082 1-4 EEL = 24231.5322 VDWAALS = 52094.0201 EELEC = -484721.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 177844.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.9244 EKtot = 78260.7228 EPtot = -396440.6472 BOND = 1369.7489 ANGLE = 3735.0547 DIHED = 5376.5913 1-4 NB = 1777.5745 1-4 EEL = 24285.7584 VDWAALS = 52393.1266 EELEC = -485378.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 177845.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318180.7602 EKtot = 78027.4935 EPtot = -396208.2537 BOND = 1373.1645 ANGLE = 3723.8370 DIHED = 5391.6171 1-4 NB = 1786.6367 1-4 EEL = 24284.7287 VDWAALS = 52701.8664 EELEC = -485470.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 177846.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318181.4287 EKtot = 78219.0868 EPtot = -396400.5155 BOND = 1408.8661 ANGLE = 3673.2613 DIHED = 5354.7072 1-4 NB = 1772.5700 1-4 EEL = 24317.9970 VDWAALS = 52653.8044 EELEC = -485581.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 177847.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318182.8083 EKtot = 78413.5221 EPtot = -396596.3304 BOND = 1376.5475 ANGLE = 3601.7161 DIHED = 5415.6007 1-4 NB = 1821.1273 1-4 EEL = 24310.7020 VDWAALS = 52575.0616 EELEC = -485697.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 177848.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318178.9646 EKtot = 78291.9566 EPtot = -396470.9211 BOND = 1383.3139 ANGLE = 3710.0394 DIHED = 5355.4961 1-4 NB = 1789.8149 1-4 EEL = 24297.2538 VDWAALS = 52402.1051 EELEC = -485408.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 177849.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318180.0752 EKtot = 78503.9260 EPtot = -396684.0012 BOND = 1390.1368 ANGLE = 3632.3133 DIHED = 5411.7058 1-4 NB = 1819.4918 1-4 EEL = 24349.9238 VDWAALS = 52268.0500 EELEC = -485555.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 177850.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318179.4391 EKtot = 78068.3035 EPtot = -396247.7425 BOND = 1400.7787 ANGLE = 3629.8545 DIHED = 5347.0943 1-4 NB = 1801.2150 1-4 EEL = 24295.4190 VDWAALS = 52570.8704 EELEC = -485292.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 177851.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318180.4820 EKtot = 78193.4577 EPtot = -396373.9397 BOND = 1374.1420 ANGLE = 3742.0096 DIHED = 5329.9063 1-4 NB = 1796.2728 1-4 EEL = 24407.3362 VDWAALS = 52700.1209 EELEC = -485723.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 177852.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318181.3301 EKtot = 78156.0322 EPtot = -396337.3623 BOND = 1358.2025 ANGLE = 3785.3962 DIHED = 5337.9166 1-4 NB = 1756.2212 1-4 EEL = 24283.8469 VDWAALS = 52425.7097 EELEC = -485284.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 177853.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318181.5964 EKtot = 78132.5932 EPtot = -396314.1895 BOND = 1343.2459 ANGLE = 3684.0878 DIHED = 5387.5102 1-4 NB = 1778.2729 1-4 EEL = 24365.7008 VDWAALS = 52617.1935 EELEC = -485490.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 177854.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318180.3057 EKtot = 78317.3052 EPtot = -396497.6109 BOND = 1395.1674 ANGLE = 3760.8290 DIHED = 5405.5188 1-4 NB = 1782.8263 1-4 EEL = 24289.1564 VDWAALS = 52690.3018 EELEC = -485821.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 177855.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.8782 EKtot = 78125.5009 EPtot = -396306.3791 BOND = 1401.1028 ANGLE = 3717.0465 DIHED = 5413.5281 1-4 NB = 1805.1003 1-4 EEL = 24359.4437 VDWAALS = 52395.9433 EELEC = -485398.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 177856.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318179.8583 EKtot = 78272.8781 EPtot = -396452.7364 BOND = 1459.8576 ANGLE = 3707.6683 DIHED = 5408.9681 1-4 NB = 1754.6816 1-4 EEL = 24257.1193 VDWAALS = 52491.5319 EELEC = -485532.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 177857.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318179.9194 EKtot = 78145.6064 EPtot = -396325.5258 BOND = 1397.4795 ANGLE = 3794.9233 DIHED = 5378.8184 1-4 NB = 1781.3230 1-4 EEL = 24238.2755 VDWAALS = 52530.9509 EELEC = -485447.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 177858.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318181.1181 EKtot = 78029.0236 EPtot = -396210.1417 BOND = 1432.7495 ANGLE = 3732.0790 DIHED = 5370.4230 1-4 NB = 1799.6808 1-4 EEL = 24334.9826 VDWAALS = 52100.1499 EELEC = -484980.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 177859.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318179.3036 EKtot = 77773.2096 EPtot = -395952.5132 BOND = 1391.2831 ANGLE = 3698.5595 DIHED = 5392.8676 1-4 NB = 1809.1280 1-4 EEL = 24272.5538 VDWAALS = 52843.5174 EELEC = -485360.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 177860.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318180.5050 EKtot = 78041.1449 EPtot = -396221.6498 BOND = 1335.2488 ANGLE = 3745.3255 DIHED = 5380.7148 1-4 NB = 1777.7741 1-4 EEL = 24258.8140 VDWAALS = 52561.6133 EELEC = -485281.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 177861.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318179.4542 EKtot = 77983.0924 EPtot = -396162.5466 BOND = 1391.0211 ANGLE = 3735.2917 DIHED = 5370.7092 1-4 NB = 1766.8389 1-4 EEL = 24310.5482 VDWAALS = 52416.1519 EELEC = -485153.1076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 177862.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318180.3625 EKtot = 77936.9643 EPtot = -396117.3268 BOND = 1364.6370 ANGLE = 3669.8354 DIHED = 5350.8752 1-4 NB = 1791.5899 1-4 EEL = 24335.0244 VDWAALS = 52628.1180 EELEC = -485257.4068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 177863.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318179.0596 EKtot = 77915.3035 EPtot = -396094.3631 BOND = 1370.6064 ANGLE = 3731.8742 DIHED = 5386.1898 1-4 NB = 1817.2891 1-4 EEL = 24388.3560 VDWAALS = 52318.2979 EELEC = -485106.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 177864.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318179.1668 EKtot = 78326.5484 EPtot = -396505.7152 BOND = 1365.8758 ANGLE = 3641.7099 DIHED = 5339.8592 1-4 NB = 1798.1942 1-4 EEL = 24272.4651 VDWAALS = 52690.9836 EELEC = -485614.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 177865.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318179.3441 EKtot = 78166.7726 EPtot = -396346.1168 BOND = 1372.3583 ANGLE = 3749.6136 DIHED = 5360.2837 1-4 NB = 1826.7474 1-4 EEL = 24344.8090 VDWAALS = 52033.6300 EELEC = -485033.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 177866.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.3090 EKtot = 78100.4617 EPtot = -396279.7706 BOND = 1423.5719 ANGLE = 3685.8744 DIHED = 5390.4039 1-4 NB = 1794.8155 1-4 EEL = 24312.3582 VDWAALS = 52416.4959 EELEC = -485303.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 177867.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318180.5967 EKtot = 78027.3116 EPtot = -396207.9083 BOND = 1309.6356 ANGLE = 3712.8474 DIHED = 5391.7615 1-4 NB = 1816.4093 1-4 EEL = 24323.1748 VDWAALS = 52262.2571 EELEC = -485023.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3809E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 177868.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318181.5642 EKtot = 77967.7039 EPtot = -396149.2681 BOND = 1378.2976 ANGLE = 3677.4945 DIHED = 5383.6948 1-4 NB = 1802.5894 1-4 EEL = 24350.3431 VDWAALS = 51955.9067 EELEC = -484697.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 177869.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318181.3484 EKtot = 77961.6463 EPtot = -396142.9946 BOND = 1417.2381 ANGLE = 3691.6634 DIHED = 5390.1271 1-4 NB = 1803.1105 1-4 EEL = 24328.6150 VDWAALS = 52418.4945 EELEC = -485192.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 177870.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318179.2470 EKtot = 78049.8233 EPtot = -396229.0703 BOND = 1449.4158 ANGLE = 3635.9790 DIHED = 5377.5655 1-4 NB = 1760.9012 1-4 EEL = 24274.1387 VDWAALS = 52713.3341 EELEC = -485440.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 177871.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318180.0938 EKtot = 78026.6122 EPtot = -396206.7061 BOND = 1369.9504 ANGLE = 3713.2082 DIHED = 5400.5733 1-4 NB = 1762.0662 1-4 EEL = 24266.2162 VDWAALS = 52582.6319 EELEC = -485301.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 177872.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318179.9029 EKtot = 78116.7852 EPtot = -396296.6881 BOND = 1401.4536 ANGLE = 3737.2363 DIHED = 5337.3419 1-4 NB = 1761.7512 1-4 EEL = 24254.8623 VDWAALS = 52498.2511 EELEC = -485287.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 177873.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318180.1249 EKtot = 78258.5214 EPtot = -396438.6463 BOND = 1435.4947 ANGLE = 3748.8468 DIHED = 5387.0552 1-4 NB = 1775.9380 1-4 EEL = 24288.8874 VDWAALS = 51769.0526 EELEC = -484843.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 177874.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318180.4640 EKtot = 78069.7895 EPtot = -396250.2534 BOND = 1403.4479 ANGLE = 3680.9904 DIHED = 5377.3445 1-4 NB = 1808.4168 1-4 EEL = 24368.3913 VDWAALS = 52641.7284 EELEC = -485530.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 177875.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318179.4881 EKtot = 78064.2953 EPtot = -396243.7834 BOND = 1361.0732 ANGLE = 3725.6192 DIHED = 5332.5827 1-4 NB = 1786.0348 1-4 EEL = 24349.8139 VDWAALS = 52225.0423 EELEC = -485023.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 177876.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318180.1480 EKtot = 78096.9193 EPtot = -396277.0672 BOND = 1430.4939 ANGLE = 3686.5187 DIHED = 5410.3008 1-4 NB = 1784.9734 1-4 EEL = 24358.6760 VDWAALS = 53079.4696 EELEC = -486027.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 177877.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318182.8495 EKtot = 78290.3701 EPtot = -396473.2196 BOND = 1352.6489 ANGLE = 3721.6426 DIHED = 5373.0940 1-4 NB = 1779.4623 1-4 EEL = 24305.1982 VDWAALS = 52396.5499 EELEC = -485401.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 177878.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318180.0779 EKtot = 78283.7121 EPtot = -396463.7900 BOND = 1422.3115 ANGLE = 3680.8159 DIHED = 5376.0252 1-4 NB = 1764.7642 1-4 EEL = 24292.1613 VDWAALS = 52930.3110 EELEC = -485930.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 177879.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318179.7219 EKtot = 78218.7289 EPtot = -396398.4508 BOND = 1338.8469 ANGLE = 3680.9591 DIHED = 5416.8514 1-4 NB = 1802.8618 1-4 EEL = 24334.2255 VDWAALS = 52769.7863 EELEC = -485741.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 177880.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318179.4866 EKtot = 78162.9248 EPtot = -396342.4114 BOND = 1406.8366 ANGLE = 3723.4192 DIHED = 5382.2012 1-4 NB = 1778.5848 1-4 EEL = 24270.6767 VDWAALS = 52422.5896 EELEC = -485326.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 177881.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318179.8758 EKtot = 78180.9470 EPtot = -396360.8227 BOND = 1371.4624 ANGLE = 3715.5482 DIHED = 5372.1506 1-4 NB = 1774.6205 1-4 EEL = 24342.4863 VDWAALS = 52405.1014 EELEC = -485342.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 177882.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318181.2679 EKtot = 78050.6426 EPtot = -396231.9105 BOND = 1426.9858 ANGLE = 3777.7076 DIHED = 5387.7889 1-4 NB = 1745.5427 1-4 EEL = 24246.2076 VDWAALS = 52764.5735 EELEC = -485580.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 177883.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318181.8047 EKtot = 78331.3835 EPtot = -396513.1882 BOND = 1363.9155 ANGLE = 3768.9767 DIHED = 5386.5636 1-4 NB = 1753.9538 1-4 EEL = 24321.5518 VDWAALS = 52290.4293 EELEC = -485398.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 177884.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318180.9565 EKtot = 78198.1977 EPtot = -396379.1542 BOND = 1379.9429 ANGLE = 3701.7682 DIHED = 5361.2848 1-4 NB = 1801.5844 1-4 EEL = 24297.1661 VDWAALS = 52856.7016 EELEC = -485777.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 177885.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318180.2602 EKtot = 78239.5674 EPtot = -396419.8276 BOND = 1377.9179 ANGLE = 3660.3250 DIHED = 5408.3564 1-4 NB = 1800.8623 1-4 EEL = 24405.4085 VDWAALS = 52238.8677 EELEC = -485311.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 177886.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318179.9589 EKtot = 78032.9581 EPtot = -396212.9170 BOND = 1373.8734 ANGLE = 3711.0355 DIHED = 5405.1810 1-4 NB = 1767.5470 1-4 EEL = 24311.8496 VDWAALS = 52654.2557 EELEC = -485436.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 177887.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318180.2196 EKtot = 78050.4064 EPtot = -396230.6260 BOND = 1392.9199 ANGLE = 3768.0437 DIHED = 5339.2252 1-4 NB = 1781.5612 1-4 EEL = 24307.5642 VDWAALS = 52487.7506 EELEC = -485307.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 177888.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318179.7563 EKtot = 78105.3483 EPtot = -396285.1046 BOND = 1404.8276 ANGLE = 3649.2775 DIHED = 5413.3475 1-4 NB = 1748.4670 1-4 EEL = 24317.4005 VDWAALS = 52467.7156 EELEC = -485286.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 177889.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318180.4364 EKtot = 78112.9582 EPtot = -396293.3946 BOND = 1395.3902 ANGLE = 3717.0254 DIHED = 5345.7626 1-4 NB = 1786.6740 1-4 EEL = 24344.4198 VDWAALS = 52163.1251 EELEC = -485045.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 177890.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318180.9818 EKtot = 78222.2058 EPtot = -396403.1876 BOND = 1381.8457 ANGLE = 3705.7554 DIHED = 5372.0662 1-4 NB = 1787.7067 1-4 EEL = 24366.9196 VDWAALS = 51745.8213 EELEC = -484763.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 177891.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.2594 EKtot = 78124.6690 EPtot = -396304.9284 BOND = 1391.2750 ANGLE = 3588.4857 DIHED = 5381.0293 1-4 NB = 1841.8953 1-4 EEL = 24414.2656 VDWAALS = 52282.7809 EELEC = -485204.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 177892.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318182.2077 EKtot = 78257.3424 EPtot = -396439.5501 BOND = 1392.6415 ANGLE = 3635.1140 DIHED = 5397.2042 1-4 NB = 1800.8159 1-4 EEL = 24371.9498 VDWAALS = 52274.5693 EELEC = -485311.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 177893.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318180.9299 EKtot = 78140.5023 EPtot = -396321.4322 BOND = 1350.0091 ANGLE = 3696.9311 DIHED = 5337.0754 1-4 NB = 1810.8309 1-4 EEL = 24379.7774 VDWAALS = 52143.2652 EELEC = -485039.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 177894.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318178.9016 EKtot = 78074.6931 EPtot = -396253.5947 BOND = 1391.1295 ANGLE = 3708.8568 DIHED = 5344.4920 1-4 NB = 1815.5810 1-4 EEL = 24366.1710 VDWAALS = 52679.0093 EELEC = -485558.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 177895.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318180.6951 EKtot = 77890.7147 EPtot = -396071.4098 BOND = 1403.9803 ANGLE = 3657.5794 DIHED = 5384.0890 1-4 NB = 1781.9508 1-4 EEL = 24357.8509 VDWAALS = 52557.6338 EELEC = -485214.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 177896.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318180.0314 EKtot = 78098.3951 EPtot = -396278.4265 BOND = 1354.6727 ANGLE = 3717.7279 DIHED = 5377.1728 1-4 NB = 1792.7140 1-4 EEL = 24324.1496 VDWAALS = 52518.4768 EELEC = -485363.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 177897.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318178.0220 EKtot = 77927.7469 EPtot = -396105.7689 BOND = 1359.2889 ANGLE = 3667.7043 DIHED = 5386.8122 1-4 NB = 1779.8445 1-4 EEL = 24321.0319 VDWAALS = 52356.0193 EELEC = -484976.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 177898.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318179.9100 EKtot = 78301.2697 EPtot = -396481.1797 BOND = 1363.4621 ANGLE = 3628.3965 DIHED = 5392.4140 1-4 NB = 1797.8999 1-4 EEL = 24364.1249 VDWAALS = 52505.7497 EELEC = -485533.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 177899.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318180.5988 EKtot = 78276.0262 EPtot = -396456.6250 BOND = 1410.7181 ANGLE = 3625.9284 DIHED = 5395.9601 1-4 NB = 1745.2218 1-4 EEL = 24305.8577 VDWAALS = 52669.7789 EELEC = -485610.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 177900.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318181.7566 EKtot = 77923.5662 EPtot = -396105.3229 BOND = 1341.2883 ANGLE = 3698.3926 DIHED = 5387.4452 1-4 NB = 1788.5823 1-4 EEL = 24291.6815 VDWAALS = 52253.7804 EELEC = -484866.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 177901.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318181.1929 EKtot = 77733.5825 EPtot = -395914.7754 BOND = 1361.0256 ANGLE = 3725.7203 DIHED = 5389.4770 1-4 NB = 1785.8284 1-4 EEL = 24316.4117 VDWAALS = 52878.0528 EELEC = -485371.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 177902.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318180.0425 EKtot = 78250.5483 EPtot = -396430.5907 BOND = 1403.6564 ANGLE = 3638.6245 DIHED = 5377.9181 1-4 NB = 1783.5612 1-4 EEL = 24341.2780 VDWAALS = 51631.9223 EELEC = -484607.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 177903.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318179.9492 EKtot = 78006.5538 EPtot = -396186.5030 BOND = 1368.0788 ANGLE = 3747.8925 DIHED = 5360.0732 1-4 NB = 1767.1668 1-4 EEL = 24296.9933 VDWAALS = 52678.5830 EELEC = -485405.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 177904.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318180.9175 EKtot = 78193.1354 EPtot = -396374.0529 BOND = 1381.5197 ANGLE = 3707.4434 DIHED = 5396.3335 1-4 NB = 1797.8578 1-4 EEL = 24233.4478 VDWAALS = 52349.5246 EELEC = -485240.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 177905.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318180.2878 EKtot = 78169.7717 EPtot = -396350.0595 BOND = 1360.2200 ANGLE = 3629.2193 DIHED = 5403.4559 1-4 NB = 1826.5833 1-4 EEL = 24377.7625 VDWAALS = 53291.5470 EELEC = -486238.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 177906.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318179.2221 EKtot = 78284.9842 EPtot = -396464.2063 BOND = 1412.7462 ANGLE = 3765.5047 DIHED = 5369.1916 1-4 NB = 1760.3817 1-4 EEL = 24259.9582 VDWAALS = 52777.7458 EELEC = -485809.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 177907.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318180.4060 EKtot = 78088.4578 EPtot = -396268.8638 BOND = 1369.4434 ANGLE = 3709.7454 DIHED = 5388.5930 1-4 NB = 1779.3709 1-4 EEL = 24251.3633 VDWAALS = 53012.1750 EELEC = -485779.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 177908.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318180.6994 EKtot = 78147.8158 EPtot = -396328.5152 BOND = 1355.7834 ANGLE = 3748.6363 DIHED = 5413.0551 1-4 NB = 1784.7787 1-4 EEL = 24345.4188 VDWAALS = 52593.0235 EELEC = -485569.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 177909.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318180.3996 EKtot = 77948.5085 EPtot = -396128.9082 BOND = 1403.7303 ANGLE = 3750.5334 DIHED = 5376.0031 1-4 NB = 1777.2426 1-4 EEL = 24306.6965 VDWAALS = 52439.8919 EELEC = -485183.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 177910.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318180.3535 EKtot = 78150.4888 EPtot = -396330.8423 BOND = 1359.3931 ANGLE = 3718.8162 DIHED = 5400.2239 1-4 NB = 1817.2663 1-4 EEL = 24381.9339 VDWAALS = 52438.6493 EELEC = -485447.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 177911.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318178.8423 EKtot = 78215.0782 EPtot = -396393.9205 BOND = 1426.1481 ANGLE = 3674.6296 DIHED = 5360.4779 1-4 NB = 1781.2533 1-4 EEL = 24361.1729 VDWAALS = 52520.6540 EELEC = -485518.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 177912.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.7278 EKtot = 78099.6624 EPtot = -396279.3902 BOND = 1358.9915 ANGLE = 3716.6712 DIHED = 5389.9123 1-4 NB = 1821.4642 1-4 EEL = 24312.2042 VDWAALS = 52748.5402 EELEC = -485627.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 177913.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318178.3594 EKtot = 78093.8711 EPtot = -396272.2305 BOND = 1472.1387 ANGLE = 3719.7522 DIHED = 5318.0269 1-4 NB = 1745.0598 1-4 EEL = 24298.7012 VDWAALS = 52443.0265 EELEC = -485268.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 177914.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318179.5827 EKtot = 77901.4769 EPtot = -396081.0596 BOND = 1394.6376 ANGLE = 3662.2991 DIHED = 5329.9262 1-4 NB = 1788.9806 1-4 EEL = 24315.1451 VDWAALS = 52607.7167 EELEC = -485179.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 177915.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318179.3843 EKtot = 78286.7241 EPtot = -396466.1084 BOND = 1399.2301 ANGLE = 3655.2490 DIHED = 5391.8369 1-4 NB = 1807.4127 1-4 EEL = 24301.2532 VDWAALS = 52237.1316 EELEC = -485258.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 177916.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318178.8976 EKtot = 78208.6670 EPtot = -396387.5646 BOND = 1338.5555 ANGLE = 3644.8809 DIHED = 5382.4195 1-4 NB = 1782.3052 1-4 EEL = 24329.8166 VDWAALS = 52352.0341 EELEC = -485217.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7796E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 177917.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318179.4735 EKtot = 78252.3855 EPtot = -396431.8590 BOND = 1407.9783 ANGLE = 3725.5639 DIHED = 5411.4166 1-4 NB = 1764.1631 1-4 EEL = 24311.1723 VDWAALS = 52984.6737 EELEC = -486036.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 177918.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318179.0944 EKtot = 78025.9941 EPtot = -396205.0886 BOND = 1329.3117 ANGLE = 3652.6438 DIHED = 5390.7320 1-4 NB = 1795.3828 1-4 EEL = 24335.6146 VDWAALS = 52567.0244 EELEC = -485275.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 177919.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318179.8901 EKtot = 78143.7201 EPtot = -396323.6102 BOND = 1417.5719 ANGLE = 3660.4685 DIHED = 5378.2930 1-4 NB = 1771.7288 1-4 EEL = 24257.3035 VDWAALS = 52165.1064 EELEC = -484974.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 177920.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.7684 EKtot = 78141.3643 EPtot = -396321.1327 BOND = 1375.1291 ANGLE = 3677.5089 DIHED = 5388.7722 1-4 NB = 1783.3872 1-4 EEL = 24319.3128 VDWAALS = 51807.2887 EELEC = -484672.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 177921.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318180.3535 EKtot = 77904.1988 EPtot = -396084.5523 BOND = 1356.4640 ANGLE = 3693.5644 DIHED = 5336.2213 1-4 NB = 1764.9309 1-4 EEL = 24310.9598 VDWAALS = 51902.9906 EELEC = -484449.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 177922.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318181.5077 EKtot = 78285.6763 EPtot = -396467.1840 BOND = 1369.3078 ANGLE = 3626.0055 DIHED = 5387.2161 1-4 NB = 1772.5996 1-4 EEL = 24371.4770 VDWAALS = 52443.7462 EELEC = -485437.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 177923.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318178.5965 EKtot = 78079.4112 EPtot = -396258.0078 BOND = 1437.3034 ANGLE = 3709.8218 DIHED = 5386.3710 1-4 NB = 1741.1664 1-4 EEL = 24272.0180 VDWAALS = 52682.6526 EELEC = -485487.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 177924.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318180.2476 EKtot = 78241.5210 EPtot = -396421.7685 BOND = 1366.5405 ANGLE = 3687.5081 DIHED = 5377.4625 1-4 NB = 1762.7307 1-4 EEL = 24308.2267 VDWAALS = 52546.4872 EELEC = -485470.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 177925.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318179.6393 EKtot = 78045.9527 EPtot = -396225.5920 BOND = 1349.8483 ANGLE = 3624.9616 DIHED = 5366.7469 1-4 NB = 1789.9550 1-4 EEL = 24336.6805 VDWAALS = 52634.9785 EELEC = -485328.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 177926.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318180.3220 EKtot = 77851.6263 EPtot = -396031.9483 BOND = 1375.2485 ANGLE = 3673.4071 DIHED = 5382.9562 1-4 NB = 1765.1998 1-4 EEL = 24349.4827 VDWAALS = 52418.2587 EELEC = -484996.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 177927.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318179.3414 EKtot = 78112.3089 EPtot = -396291.6503 BOND = 1370.9945 ANGLE = 3704.0192 DIHED = 5330.2279 1-4 NB = 1800.2470 1-4 EEL = 24341.3602 VDWAALS = 52649.3350 EELEC = -485487.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 177928.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318180.0060 EKtot = 78333.0382 EPtot = -396513.0442 BOND = 1377.5743 ANGLE = 3626.0049 DIHED = 5352.3589 1-4 NB = 1769.1367 1-4 EEL = 24396.7968 VDWAALS = 52831.7521 EELEC = -485866.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 177929.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318179.2489 EKtot = 77742.8670 EPtot = -395922.1159 BOND = 1382.7045 ANGLE = 3639.5617 DIHED = 5411.5980 1-4 NB = 1770.0649 1-4 EEL = 24355.0551 VDWAALS = 52250.7427 EELEC = -484731.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 177930.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318179.3941 EKtot = 78120.8305 EPtot = -396300.2247 BOND = 1384.6036 ANGLE = 3711.1531 DIHED = 5353.0765 1-4 NB = 1795.8228 1-4 EEL = 24387.7526 VDWAALS = 52534.9678 EELEC = -485467.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 177931.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318180.5382 EKtot = 78137.9481 EPtot = -396318.4863 BOND = 1403.0453 ANGLE = 3629.1773 DIHED = 5378.8086 1-4 NB = 1771.6511 1-4 EEL = 24393.7110 VDWAALS = 52529.9161 EELEC = -485424.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 177932.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318181.4451 EKtot = 78445.4043 EPtot = -396626.8494 BOND = 1392.9734 ANGLE = 3610.6074 DIHED = 5341.8101 1-4 NB = 1786.4753 1-4 EEL = 24362.5317 VDWAALS = 52682.8114 EELEC = -485804.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 177933.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318179.2879 EKtot = 78109.0713 EPtot = -396288.3592 BOND = 1369.5155 ANGLE = 3610.0984 DIHED = 5393.5553 1-4 NB = 1806.6859 1-4 EEL = 24400.8534 VDWAALS = 53013.4950 EELEC = -485882.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 177934.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318179.1910 EKtot = 78178.6600 EPtot = -396357.8510 BOND = 1454.2529 ANGLE = 3663.9544 DIHED = 5337.2608 1-4 NB = 1781.8069 1-4 EEL = 24396.2834 VDWAALS = 52979.9766 EELEC = -485971.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 177935.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318181.0502 EKtot = 78120.2114 EPtot = -396301.2616 BOND = 1348.4221 ANGLE = 3621.6550 DIHED = 5397.1617 1-4 NB = 1785.3419 1-4 EEL = 24356.8445 VDWAALS = 52461.6108 EELEC = -485272.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 177936.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318178.6358 EKtot = 78316.8910 EPtot = -396495.5268 BOND = 1359.2593 ANGLE = 3688.0089 DIHED = 5369.6389 1-4 NB = 1803.2527 1-4 EEL = 24295.7585 VDWAALS = 52397.1126 EELEC = -485408.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 177937.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318180.5174 EKtot = 78044.7967 EPtot = -396225.3141 BOND = 1363.5252 ANGLE = 3646.9552 DIHED = 5393.6696 1-4 NB = 1826.8567 1-4 EEL = 24436.4348 VDWAALS = 52695.7257 EELEC = -485588.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 177938.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318181.3021 EKtot = 78392.4452 EPtot = -396573.7473 BOND = 1346.7861 ANGLE = 3624.6156 DIHED = 5343.1681 1-4 NB = 1779.8896 1-4 EEL = 24413.3561 VDWAALS = 52080.4460 EELEC = -485162.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 177939.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318181.4603 EKtot = 78148.1693 EPtot = -396329.6295 BOND = 1344.6261 ANGLE = 3646.7636 DIHED = 5385.3558 1-4 NB = 1786.2740 1-4 EEL = 24381.6819 VDWAALS = 52380.6037 EELEC = -485254.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 177940.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318180.4931 EKtot = 78026.9000 EPtot = -396207.3930 BOND = 1436.5029 ANGLE = 3668.0396 DIHED = 5366.9667 1-4 NB = 1776.2621 1-4 EEL = 24370.6930 VDWAALS = 52228.6356 EELEC = -485054.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 177941.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318179.8673 EKtot = 78046.4443 EPtot = -396226.3116 BOND = 1346.1160 ANGLE = 3765.1783 DIHED = 5345.3490 1-4 NB = 1791.9769 1-4 EEL = 24398.6646 VDWAALS = 52388.0691 EELEC = -485261.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 177942.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318182.1574 EKtot = 78301.1470 EPtot = -396483.3044 BOND = 1345.4691 ANGLE = 3689.5179 DIHED = 5402.0110 1-4 NB = 1767.2363 1-4 EEL = 24368.3933 VDWAALS = 53087.6784 EELEC = -486143.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 177943.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.7857 EKtot = 78127.1620 EPtot = -396306.9477 BOND = 1353.8808 ANGLE = 3688.0214 DIHED = 5364.6388 1-4 NB = 1776.5862 1-4 EEL = 24361.6588 VDWAALS = 51951.6293 EELEC = -484803.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 177944.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.4222 EKtot = 78101.9936 EPtot = -396282.4158 BOND = 1382.3386 ANGLE = 3698.0981 DIHED = 5324.9636 1-4 NB = 1818.2012 1-4 EEL = 24373.1188 VDWAALS = 52233.0590 EELEC = -485112.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 177945.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318180.6102 EKtot = 78109.0519 EPtot = -396289.6621 BOND = 1399.7953 ANGLE = 3742.8895 DIHED = 5406.5250 1-4 NB = 1786.2486 1-4 EEL = 24334.2061 VDWAALS = 52819.0289 EELEC = -485778.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 177946.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318181.4694 EKtot = 78116.6667 EPtot = -396298.1360 BOND = 1318.8121 ANGLE = 3723.8025 DIHED = 5383.0596 1-4 NB = 1796.6365 1-4 EEL = 24372.1879 VDWAALS = 52563.9921 EELEC = -485456.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 177947.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318181.7451 EKtot = 78465.6362 EPtot = -396647.3813 BOND = 1392.3799 ANGLE = 3674.8076 DIHED = 5372.0991 1-4 NB = 1839.1363 1-4 EEL = 24471.4014 VDWAALS = 52618.1120 EELEC = -486015.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 177948.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318180.6956 EKtot = 78188.9649 EPtot = -396369.6605 BOND = 1425.7972 ANGLE = 3762.2220 DIHED = 5356.9441 1-4 NB = 1784.4972 1-4 EEL = 24373.1862 VDWAALS = 52282.3047 EELEC = -485354.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 177949.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318181.7969 EKtot = 78247.1099 EPtot = -396428.9068 BOND = 1415.9721 ANGLE = 3714.1601 DIHED = 5394.3748 1-4 NB = 1764.3482 1-4 EEL = 24408.9244 VDWAALS = 52552.8507 EELEC = -485679.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 177950.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318179.9656 EKtot = 77951.6846 EPtot = -396131.6502 BOND = 1415.0930 ANGLE = 3711.0436 DIHED = 5370.7434 1-4 NB = 1800.7725 1-4 EEL = 24424.1355 VDWAALS = 52454.8079 EELEC = -485308.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 177951.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318180.4890 EKtot = 77852.3342 EPtot = -396032.8233 BOND = 1360.5262 ANGLE = 3744.1177 DIHED = 5402.5121 1-4 NB = 1793.4612 1-4 EEL = 24394.1240 VDWAALS = 52107.1198 EELEC = -484834.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 177952.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318180.5770 EKtot = 78198.2499 EPtot = -396378.8269 BOND = 1336.9826 ANGLE = 3688.2394 DIHED = 5399.3272 1-4 NB = 1808.2522 1-4 EEL = 24332.2824 VDWAALS = 52609.5952 EELEC = -485553.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 177953.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318181.0430 EKtot = 78129.8996 EPtot = -396310.9426 BOND = 1384.2149 ANGLE = 3697.2986 DIHED = 5341.8256 1-4 NB = 1782.4340 1-4 EEL = 24422.0646 VDWAALS = 52964.4457 EELEC = -485903.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 177954.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318180.1559 EKtot = 78256.8751 EPtot = -396437.0310 BOND = 1427.7642 ANGLE = 3681.9121 DIHED = 5372.1594 1-4 NB = 1782.8435 1-4 EEL = 24405.9686 VDWAALS = 52641.5001 EELEC = -485749.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 177955.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318180.6163 EKtot = 77987.7211 EPtot = -396168.3375 BOND = 1408.1649 ANGLE = 3653.3905 DIHED = 5355.1756 1-4 NB = 1793.8846 1-4 EEL = 24429.6826 VDWAALS = 52632.6078 EELEC = -485441.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 177956.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318180.9837 EKtot = 78003.2428 EPtot = -396184.2265 BOND = 1364.5776 ANGLE = 3623.1128 DIHED = 5390.4004 1-4 NB = 1769.0388 1-4 EEL = 24303.3459 VDWAALS = 51823.2747 EELEC = -484457.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 177957.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318180.9640 EKtot = 78160.6118 EPtot = -396341.5758 BOND = 1414.6018 ANGLE = 3724.2945 DIHED = 5362.3527 1-4 NB = 1774.0638 1-4 EEL = 24366.0459 VDWAALS = 52925.7857 EELEC = -485908.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 177958.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318181.4674 EKtot = 78171.6845 EPtot = -396353.1519 BOND = 1399.1347 ANGLE = 3721.9922 DIHED = 5403.5719 1-4 NB = 1810.7998 1-4 EEL = 24340.8303 VDWAALS = 52444.3030 EELEC = -485473.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 177959.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318182.3706 EKtot = 78387.9214 EPtot = -396570.2919 BOND = 1378.9605 ANGLE = 3642.5210 DIHED = 5339.9262 1-4 NB = 1805.3164 1-4 EEL = 24425.7180 VDWAALS = 52552.3796 EELEC = -485715.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 177960.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318179.4478 EKtot = 78121.2497 EPtot = -396300.6975 BOND = 1438.3770 ANGLE = 3622.0556 DIHED = 5370.3596 1-4 NB = 1797.7682 1-4 EEL = 24414.8205 VDWAALS = 52352.5276 EELEC = -485296.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 177961.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318180.4552 EKtot = 77983.7990 EPtot = -396164.2542 BOND = 1392.7009 ANGLE = 3676.8855 DIHED = 5392.3207 1-4 NB = 1796.1914 1-4 EEL = 24340.6039 VDWAALS = 53007.3152 EELEC = -485770.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 177962.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318180.5312 EKtot = 78127.1548 EPtot = -396307.6860 BOND = 1419.3262 ANGLE = 3720.5048 DIHED = 5395.2757 1-4 NB = 1793.0488 1-4 EEL = 24354.3317 VDWAALS = 52521.0339 EELEC = -485511.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 177963.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318181.1850 EKtot = 78045.1549 EPtot = -396226.3399 BOND = 1358.8467 ANGLE = 3696.7576 DIHED = 5370.7979 1-4 NB = 1762.4554 1-4 EEL = 24398.7493 VDWAALS = 52306.6742 EELEC = -485120.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 177964.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318180.6228 EKtot = 77874.5627 EPtot = -396055.1855 BOND = 1364.2052 ANGLE = 3744.7720 DIHED = 5379.1013 1-4 NB = 1766.7845 1-4 EEL = 24441.5022 VDWAALS = 52065.8734 EELEC = -484817.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 177965.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318180.3762 EKtot = 77846.3326 EPtot = -396026.7088 BOND = 1425.3934 ANGLE = 3699.7431 DIHED = 5407.3757 1-4 NB = 1809.7793 1-4 EEL = 24396.5873 VDWAALS = 51932.4716 EELEC = -484698.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 177966.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318180.6607 EKtot = 77793.0380 EPtot = -395973.6987 BOND = 1370.2471 ANGLE = 3688.5503 DIHED = 5351.2727 1-4 NB = 1818.8180 1-4 EEL = 24384.1663 VDWAALS = 52150.5052 EELEC = -484737.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 177967.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318180.8968 EKtot = 78255.3892 EPtot = -396436.2861 BOND = 1394.9803 ANGLE = 3725.9575 DIHED = 5403.5210 1-4 NB = 1795.3917 1-4 EEL = 24375.5741 VDWAALS = 52052.6701 EELEC = -485184.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 177968.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318182.2303 EKtot = 78406.9835 EPtot = -396589.2138 BOND = 1429.6513 ANGLE = 3673.9581 DIHED = 5387.5890 1-4 NB = 1767.2199 1-4 EEL = 24368.8354 VDWAALS = 52430.8854 EELEC = -485647.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 177969.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318181.6159 EKtot = 78169.7622 EPtot = -396351.3781 BOND = 1373.7112 ANGLE = 3749.6762 DIHED = 5364.7905 1-4 NB = 1796.4066 1-4 EEL = 24420.9839 VDWAALS = 52477.6959 EELEC = -485534.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 177970.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318180.4157 EKtot = 78301.9461 EPtot = -396482.3618 BOND = 1407.0640 ANGLE = 3717.2233 DIHED = 5390.4989 1-4 NB = 1799.4340 1-4 EEL = 24364.9745 VDWAALS = 53168.7374 EELEC = -486330.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 177971.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318179.0533 EKtot = 78125.3822 EPtot = -396304.4355 BOND = 1410.7773 ANGLE = 3673.8177 DIHED = 5356.7627 1-4 NB = 1780.0728 1-4 EEL = 24415.7547 VDWAALS = 52231.0027 EELEC = -485172.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 177972.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318180.5133 EKtot = 77941.7218 EPtot = -396122.2350 BOND = 1432.3448 ANGLE = 3655.5433 DIHED = 5403.8029 1-4 NB = 1781.9002 1-4 EEL = 24317.1744 VDWAALS = 52100.4689 EELEC = -484813.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 177973.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318180.4585 EKtot = 77788.5433 EPtot = -395969.0018 BOND = 1399.9072 ANGLE = 3678.3922 DIHED = 5398.1228 1-4 NB = 1786.1937 1-4 EEL = 24324.1336 VDWAALS = 52265.2573 EELEC = -484821.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 177974.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318180.1217 EKtot = 78260.2603 EPtot = -396440.3820 BOND = 1399.4369 ANGLE = 3774.6523 DIHED = 5367.5844 1-4 NB = 1789.9375 1-4 EEL = 24332.2634 VDWAALS = 52570.5233 EELEC = -485674.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 177975.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318180.0059 EKtot = 78016.7530 EPtot = -396196.7589 BOND = 1414.6748 ANGLE = 3711.7593 DIHED = 5390.1763 1-4 NB = 1795.9312 1-4 EEL = 24306.3338 VDWAALS = 52590.7346 EELEC = -485406.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 177976.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318179.2785 EKtot = 78353.2919 EPtot = -396532.5704 BOND = 1392.4061 ANGLE = 3756.1640 DIHED = 5377.4869 1-4 NB = 1766.4056 1-4 EEL = 24398.7295 VDWAALS = 52585.5034 EELEC = -485809.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 177977.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318178.7785 EKtot = 77956.2370 EPtot = -396135.0154 BOND = 1377.0643 ANGLE = 3775.2988 DIHED = 5341.5715 1-4 NB = 1786.8943 1-4 EEL = 24352.4466 VDWAALS = 52583.8899 EELEC = -485352.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 177978.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.8857 EKtot = 78208.9598 EPtot = -396389.8455 BOND = 1391.1365 ANGLE = 3660.0473 DIHED = 5403.8240 1-4 NB = 1773.8526 1-4 EEL = 24291.0195 VDWAALS = 52736.5840 EELEC = -485646.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 177979.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318180.2656 EKtot = 78169.6805 EPtot = -396349.9462 BOND = 1430.9766 ANGLE = 3652.8991 DIHED = 5369.5696 1-4 NB = 1785.1545 1-4 EEL = 24317.2528 VDWAALS = 52826.7372 EELEC = -485732.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 177980.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318180.7020 EKtot = 78245.4469 EPtot = -396426.1489 BOND = 1335.4638 ANGLE = 3729.6330 DIHED = 5391.5234 1-4 NB = 1814.5413 1-4 EEL = 24364.3811 VDWAALS = 52632.6186 EELEC = -485694.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 177981.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318179.8180 EKtot = 77801.7113 EPtot = -395981.5293 BOND = 1376.8694 ANGLE = 3653.9310 DIHED = 5391.7868 1-4 NB = 1806.7680 1-4 EEL = 24385.0593 VDWAALS = 51965.5796 EELEC = -484561.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 177982.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318180.8827 EKtot = 78375.1800 EPtot = -396556.0626 BOND = 1363.3740 ANGLE = 3680.5729 DIHED = 5381.5312 1-4 NB = 1791.5700 1-4 EEL = 24342.8203 VDWAALS = 52430.0464 EELEC = -485545.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 177983.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318180.0786 EKtot = 78269.1715 EPtot = -396449.2502 BOND = 1371.2900 ANGLE = 3652.2199 DIHED = 5344.7671 1-4 NB = 1767.8717 1-4 EEL = 24343.5579 VDWAALS = 52029.8119 EELEC = -484958.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 177984.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.8842 EKtot = 78084.2686 EPtot = -396264.1529 BOND = 1361.6297 ANGLE = 3709.5568 DIHED = 5351.3080 1-4 NB = 1790.7205 1-4 EEL = 24309.7007 VDWAALS = 52104.2532 EELEC = -484891.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 177985.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318180.6712 EKtot = 77923.8137 EPtot = -396104.4848 BOND = 1368.6150 ANGLE = 3659.8343 DIHED = 5373.3448 1-4 NB = 1779.7772 1-4 EEL = 24365.9465 VDWAALS = 52552.1347 EELEC = -485204.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 177986.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318179.5783 EKtot = 77958.3134 EPtot = -396137.8917 BOND = 1437.1099 ANGLE = 3666.6446 DIHED = 5360.0443 1-4 NB = 1770.1515 1-4 EEL = 24294.1366 VDWAALS = 52603.0857 EELEC = -485269.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 177987.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318180.3688 EKtot = 77785.8028 EPtot = -395966.1716 BOND = 1395.1739 ANGLE = 3638.7115 DIHED = 5301.8535 1-4 NB = 1790.5420 1-4 EEL = 24346.4874 VDWAALS = 52140.3066 EELEC = -484579.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 177988.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318181.1971 EKtot = 78288.4567 EPtot = -396469.6538 BOND = 1392.4032 ANGLE = 3639.5445 DIHED = 5351.6717 1-4 NB = 1791.2357 1-4 EEL = 24384.1704 VDWAALS = 52615.6675 EELEC = -485644.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 177989.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318179.4310 EKtot = 77940.8428 EPtot = -396120.2739 BOND = 1338.8820 ANGLE = 3637.0346 DIHED = 5371.3577 1-4 NB = 1766.9956 1-4 EEL = 24280.2058 VDWAALS = 52547.9103 EELEC = -485062.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 177990.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318180.6494 EKtot = 78276.3399 EPtot = -396456.9893 BOND = 1340.6141 ANGLE = 3611.0202 DIHED = 5348.1460 1-4 NB = 1820.4656 1-4 EEL = 24374.7659 VDWAALS = 52629.5993 EELEC = -485581.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 177991.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318178.5554 EKtot = 78427.9486 EPtot = -396606.5040 BOND = 1404.0695 ANGLE = 3643.9150 DIHED = 5364.3271 1-4 NB = 1753.8993 1-4 EEL = 24273.8650 VDWAALS = 52854.4216 EELEC = -485901.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6101E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 177992.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318177.7156 EKtot = 77915.1701 EPtot = -396092.8858 BOND = 1395.4476 ANGLE = 3631.4615 DIHED = 5343.8841 1-4 NB = 1782.0205 1-4 EEL = 24282.1158 VDWAALS = 52234.9798 EELEC = -484762.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 177993.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318180.4706 EKtot = 77988.8454 EPtot = -396169.3161 BOND = 1399.1286 ANGLE = 3714.6695 DIHED = 5387.7642 1-4 NB = 1765.3750 1-4 EEL = 24284.7692 VDWAALS = 52478.7423 EELEC = -485199.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 177994.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318180.7002 EKtot = 77984.0474 EPtot = -396164.7476 BOND = 1374.5463 ANGLE = 3654.5699 DIHED = 5371.4078 1-4 NB = 1778.1639 1-4 EEL = 24362.8284 VDWAALS = 52244.7872 EELEC = -484951.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3211E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 177995.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318180.7391 EKtot = 78032.5956 EPtot = -396213.3347 BOND = 1369.1023 ANGLE = 3686.6212 DIHED = 5291.7420 1-4 NB = 1806.5173 1-4 EEL = 24312.1916 VDWAALS = 52649.9451 EELEC = -485329.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 177996.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318179.4279 EKtot = 77947.0477 EPtot = -396126.4756 BOND = 1357.3980 ANGLE = 3686.3839 DIHED = 5371.9710 1-4 NB = 1784.8077 1-4 EEL = 24402.4031 VDWAALS = 52737.8241 EELEC = -485467.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 177997.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318179.5102 EKtot = 78224.9186 EPtot = -396404.4289 BOND = 1392.8591 ANGLE = 3622.2463 DIHED = 5362.0056 1-4 NB = 1781.2179 1-4 EEL = 24391.7839 VDWAALS = 52225.5120 EELEC = -485180.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 177998.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318180.3962 EKtot = 77880.1229 EPtot = -396060.5190 BOND = 1352.2606 ANGLE = 3668.1788 DIHED = 5372.3043 1-4 NB = 1774.0504 1-4 EEL = 24334.6286 VDWAALS = 52445.0223 EELEC = -485006.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 177999.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318179.8316 EKtot = 78334.8247 EPtot = -396514.6563 BOND = 1377.0236 ANGLE = 3604.5147 DIHED = 5351.9356 1-4 NB = 1786.5376 1-4 EEL = 24367.9181 VDWAALS = 52618.3565 EELEC = -485620.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 178000.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318179.1838 EKtot = 78064.2826 EPtot = -396243.4664 BOND = 1388.5426 ANGLE = 3607.3329 DIHED = 5362.2470 1-4 NB = 1792.3517 1-4 EEL = 24384.0244 VDWAALS = 52320.5851 EELEC = -485098.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 178001.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318179.3981 EKtot = 78216.9322 EPtot = -396396.3302 BOND = 1435.4926 ANGLE = 3635.1445 DIHED = 5386.3487 1-4 NB = 1778.5051 1-4 EEL = 24296.9463 VDWAALS = 53070.1084 EELEC = -485998.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 178002.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318182.0289 EKtot = 78081.6871 EPtot = -396263.7159 BOND = 1390.9752 ANGLE = 3667.9878 DIHED = 5394.6034 1-4 NB = 1775.8816 1-4 EEL = 24301.8713 VDWAALS = 51809.3408 EELEC = -484604.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 178003.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318180.4008 EKtot = 78119.9949 EPtot = -396300.3957 BOND = 1375.7045 ANGLE = 3682.5454 DIHED = 5401.9970 1-4 NB = 1779.7651 1-4 EEL = 24343.2084 VDWAALS = 52723.9829 EELEC = -485607.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 178004.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318178.7173 EKtot = 78236.7238 EPtot = -396415.4411 BOND = 1366.0516 ANGLE = 3631.3737 DIHED = 5410.9474 1-4 NB = 1797.4430 1-4 EEL = 24277.6906 VDWAALS = 52008.0070 EELEC = -484906.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 178005.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318180.8052 EKtot = 78236.4134 EPtot = -396417.2186 BOND = 1334.1733 ANGLE = 3726.0449 DIHED = 5439.0562 1-4 NB = 1818.3489 1-4 EEL = 24288.6490 VDWAALS = 52668.9067 EELEC = -485692.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 178006.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318180.6137 EKtot = 78052.5005 EPtot = -396233.1143 BOND = 1351.4137 ANGLE = 3657.2827 DIHED = 5409.4401 1-4 NB = 1793.2669 1-4 EEL = 24357.1264 VDWAALS = 52096.7281 EELEC = -484898.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 178007.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318179.1839 EKtot = 78108.1818 EPtot = -396287.3657 BOND = 1371.0662 ANGLE = 3595.6141 DIHED = 5406.9245 1-4 NB = 1783.2801 1-4 EEL = 24378.9203 VDWAALS = 52757.8232 EELEC = -485580.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 178008.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318181.0951 EKtot = 78140.2962 EPtot = -396321.3912 BOND = 1325.9204 ANGLE = 3616.2941 DIHED = 5344.6262 1-4 NB = 1806.4585 1-4 EEL = 24429.6198 VDWAALS = 53269.2546 EELEC = -486113.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 178009.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318180.8277 EKtot = 77838.5646 EPtot = -396019.3924 BOND = 1392.9040 ANGLE = 3662.1581 DIHED = 5340.7386 1-4 NB = 1801.0468 1-4 EEL = 24388.4604 VDWAALS = 52251.6447 EELEC = -484856.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 178010.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318181.0773 EKtot = 78152.7133 EPtot = -396333.7906 BOND = 1347.2013 ANGLE = 3603.8740 DIHED = 5382.1763 1-4 NB = 1796.0263 1-4 EEL = 24400.7788 VDWAALS = 52553.6585 EELEC = -485417.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 178011.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318179.7218 EKtot = 78014.1199 EPtot = -396193.8417 BOND = 1392.6673 ANGLE = 3696.1445 DIHED = 5354.6679 1-4 NB = 1778.4671 1-4 EEL = 24302.1265 VDWAALS = 52476.6106 EELEC = -485194.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 178012.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318179.9950 EKtot = 78233.7300 EPtot = -396413.7250 BOND = 1353.2510 ANGLE = 3701.7363 DIHED = 5373.1786 1-4 NB = 1804.7051 1-4 EEL = 24300.1665 VDWAALS = 52356.7246 EELEC = -485303.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 178013.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318179.8306 EKtot = 78152.4830 EPtot = -396332.3136 BOND = 1387.6730 ANGLE = 3661.2893 DIHED = 5377.8831 1-4 NB = 1785.6706 1-4 EEL = 24343.0069 VDWAALS = 52459.4829 EELEC = -485347.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 178014.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318180.6866 EKtot = 77983.6953 EPtot = -396164.3819 BOND = 1367.0749 ANGLE = 3716.1851 DIHED = 5376.9828 1-4 NB = 1785.6224 1-4 EEL = 24417.2582 VDWAALS = 52432.4688 EELEC = -485259.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5815E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 178015.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318180.4294 EKtot = 77909.3853 EPtot = -396089.8148 BOND = 1353.5309 ANGLE = 3689.5558 DIHED = 5392.6297 1-4 NB = 1797.4637 1-4 EEL = 24398.1567 VDWAALS = 52145.7407 EELEC = -484866.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 178016.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318177.7817 EKtot = 77744.5332 EPtot = -395922.3149 BOND = 1342.3221 ANGLE = 3740.9673 DIHED = 5374.7920 1-4 NB = 1788.2443 1-4 EEL = 24333.8310 VDWAALS = 52872.7912 EELEC = -485375.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 178017.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318180.1437 EKtot = 78168.9500 EPtot = -396349.0937 BOND = 1400.0052 ANGLE = 3704.1017 DIHED = 5354.4029 1-4 NB = 1796.4728 1-4 EEL = 24307.8777 VDWAALS = 52929.8781 EELEC = -485841.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 178018.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318180.1308 EKtot = 78024.4909 EPtot = -396204.6217 BOND = 1375.0566 ANGLE = 3681.6041 DIHED = 5356.1026 1-4 NB = 1790.6432 1-4 EEL = 24346.5006 VDWAALS = 52263.4904 EELEC = -485018.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 178019.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318181.1893 EKtot = 78360.6052 EPtot = -396541.7945 BOND = 1347.6845 ANGLE = 3645.8674 DIHED = 5400.8438 1-4 NB = 1754.9952 1-4 EEL = 24298.8395 VDWAALS = 52714.3249 EELEC = -485704.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 178020.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318179.3075 EKtot = 77891.8149 EPtot = -396071.1224 BOND = 1368.4063 ANGLE = 3678.6930 DIHED = 5372.3197 1-4 NB = 1777.1150 1-4 EEL = 24314.9680 VDWAALS = 53075.2221 EELEC = -485657.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 178021.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318179.6862 EKtot = 78079.5290 EPtot = -396259.2152 BOND = 1386.5800 ANGLE = 3720.2674 DIHED = 5357.1868 1-4 NB = 1800.6204 1-4 EEL = 24392.7618 VDWAALS = 52466.5488 EELEC = -485383.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 178022.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318181.6305 EKtot = 77855.6832 EPtot = -396037.3137 BOND = 1364.0385 ANGLE = 3664.2208 DIHED = 5358.6344 1-4 NB = 1762.4275 1-4 EEL = 24341.2781 VDWAALS = 52363.3975 EELEC = -484891.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 178023.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318179.7057 EKtot = 78250.4243 EPtot = -396430.1301 BOND = 1412.9574 ANGLE = 3718.2033 DIHED = 5388.0150 1-4 NB = 1783.0032 1-4 EEL = 24346.7463 VDWAALS = 52756.2615 EELEC = -485835.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 178024.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318179.9209 EKtot = 78224.6696 EPtot = -396404.5905 BOND = 1399.8443 ANGLE = 3614.8457 DIHED = 5347.6128 1-4 NB = 1786.2631 1-4 EEL = 24457.7221 VDWAALS = 52487.0421 EELEC = -485497.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 178025.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318178.8695 EKtot = 78151.5741 EPtot = -396330.4436 BOND = 1388.7414 ANGLE = 3726.4410 DIHED = 5355.5416 1-4 NB = 1777.2955 1-4 EEL = 24312.7486 VDWAALS = 52454.9067 EELEC = -485346.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 178026.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318178.9175 EKtot = 77899.9881 EPtot = -396078.9056 BOND = 1412.5315 ANGLE = 3719.4876 DIHED = 5393.8661 1-4 NB = 1787.3630 1-4 EEL = 24369.7167 VDWAALS = 52202.6695 EELEC = -484964.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 178027.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318179.6726 EKtot = 78158.5333 EPtot = -396338.2059 BOND = 1418.0045 ANGLE = 3704.7091 DIHED = 5391.0972 1-4 NB = 1775.1279 1-4 EEL = 24367.4080 VDWAALS = 52634.6129 EELEC = -485629.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 178028.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318180.2468 EKtot = 77864.1276 EPtot = -396044.3744 BOND = 1351.9855 ANGLE = 3688.2909 DIHED = 5375.3712 1-4 NB = 1777.8579 1-4 EEL = 24344.1600 VDWAALS = 52966.5043 EELEC = -485548.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 178029.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318179.7943 EKtot = 78221.5814 EPtot = -396401.3757 BOND = 1410.3540 ANGLE = 3671.3340 DIHED = 5391.7257 1-4 NB = 1785.1304 1-4 EEL = 24342.4319 VDWAALS = 52642.0658 EELEC = -485644.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 178030.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318180.6122 EKtot = 78181.6646 EPtot = -396362.2768 BOND = 1357.1751 ANGLE = 3677.9274 DIHED = 5368.8999 1-4 NB = 1804.9930 1-4 EEL = 24364.8332 VDWAALS = 53189.2679 EELEC = -486125.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 178031.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318180.5884 EKtot = 77930.4016 EPtot = -396110.9900 BOND = 1374.5554 ANGLE = 3706.7904 DIHED = 5379.6864 1-4 NB = 1793.4238 1-4 EEL = 24350.0769 VDWAALS = 52225.9498 EELEC = -484941.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 178032.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318179.8974 EKtot = 78066.3790 EPtot = -396246.2765 BOND = 1369.8762 ANGLE = 3638.1810 DIHED = 5357.2772 1-4 NB = 1809.2284 1-4 EEL = 24375.1545 VDWAALS = 52718.8707 EELEC = -485514.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 178033.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318179.3529 EKtot = 78093.7765 EPtot = -396273.1294 BOND = 1373.3617 ANGLE = 3637.4545 DIHED = 5386.6898 1-4 NB = 1794.8387 1-4 EEL = 24281.5380 VDWAALS = 52680.8606 EELEC = -485427.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 178034.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318180.3557 EKtot = 78000.9007 EPtot = -396181.2564 BOND = 1383.9311 ANGLE = 3691.5221 DIHED = 5346.8067 1-4 NB = 1808.1419 1-4 EEL = 24359.7053 VDWAALS = 52228.1342 EELEC = -484999.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 178035.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318179.3477 EKtot = 77901.8530 EPtot = -396081.2007 BOND = 1421.0727 ANGLE = 3622.9725 DIHED = 5373.8681 1-4 NB = 1765.8201 1-4 EEL = 24333.0432 VDWAALS = 52114.6131 EELEC = -484712.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 178036.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318180.1038 EKtot = 78217.8453 EPtot = -396397.9492 BOND = 1380.0308 ANGLE = 3584.4621 DIHED = 5377.5334 1-4 NB = 1824.0857 1-4 EEL = 24397.0527 VDWAALS = 52638.5821 EELEC = -485599.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 178037.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.6980 EKtot = 78261.0699 EPtot = -396440.7679 BOND = 1401.8042 ANGLE = 3684.4530 DIHED = 5375.4547 1-4 NB = 1769.2703 1-4 EEL = 24329.2175 VDWAALS = 52856.6580 EELEC = -485857.6256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 178038.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318179.3261 EKtot = 78168.3884 EPtot = -396347.7144 BOND = 1383.1037 ANGLE = 3656.5080 DIHED = 5379.6541 1-4 NB = 1804.4570 1-4 EEL = 24397.6729 VDWAALS = 52734.1838 EELEC = -485703.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 178039.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318179.5371 EKtot = 78096.4985 EPtot = -396276.0356 BOND = 1358.2442 ANGLE = 3719.6659 DIHED = 5352.2421 1-4 NB = 1796.8861 1-4 EEL = 24365.4444 VDWAALS = 52308.6412 EELEC = -485177.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 178040.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318181.6354 EKtot = 78305.6818 EPtot = -396487.3172 BOND = 1409.6869 ANGLE = 3640.6295 DIHED = 5410.4791 1-4 NB = 1801.0043 1-4 EEL = 24341.7920 VDWAALS = 52878.5766 EELEC = -485969.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 178041.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318180.0677 EKtot = 77991.9239 EPtot = -396171.9915 BOND = 1427.0875 ANGLE = 3638.1069 DIHED = 5336.8527 1-4 NB = 1780.4305 1-4 EEL = 24249.4371 VDWAALS = 51944.0210 EELEC = -484547.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 178042.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318180.4797 EKtot = 78137.1524 EPtot = -396317.6321 BOND = 1389.5844 ANGLE = 3675.2703 DIHED = 5343.6389 1-4 NB = 1772.4648 1-4 EEL = 24355.6359 VDWAALS = 52564.3931 EELEC = -485418.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 178043.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318180.7149 EKtot = 78057.2367 EPtot = -396237.9516 BOND = 1406.5166 ANGLE = 3592.5281 DIHED = 5343.5745 1-4 NB = 1779.8594 1-4 EEL = 24365.2342 VDWAALS = 52755.0566 EELEC = -485480.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 178044.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318180.0261 EKtot = 78019.0238 EPtot = -396199.0500 BOND = 1352.3696 ANGLE = 3725.7121 DIHED = 5367.0117 1-4 NB = 1760.0350 1-4 EEL = 24271.2349 VDWAALS = 52348.8313 EELEC = -485024.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 178045.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318180.3475 EKtot = 78361.4529 EPtot = -396541.8003 BOND = 1372.3179 ANGLE = 3648.7784 DIHED = 5371.3614 1-4 NB = 1793.4270 1-4 EEL = 24376.9316 VDWAALS = 52998.7906 EELEC = -486103.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 178046.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318179.8406 EKtot = 77878.5639 EPtot = -396058.4046 BOND = 1389.0829 ANGLE = 3643.2238 DIHED = 5392.3651 1-4 NB = 1786.5292 1-4 EEL = 24346.1772 VDWAALS = 52434.4269 EELEC = -485050.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 178047.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318179.7398 EKtot = 78028.1914 EPtot = -396207.9312 BOND = 1359.8192 ANGLE = 3653.1456 DIHED = 5353.4483 1-4 NB = 1818.1751 1-4 EEL = 24415.5095 VDWAALS = 52426.9237 EELEC = -485234.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 178048.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.8175 EKtot = 78208.2617 EPtot = -396389.0791 BOND = 1423.1594 ANGLE = 3683.8795 DIHED = 5350.6101 1-4 NB = 1775.5893 1-4 EEL = 24320.1665 VDWAALS = 52172.1201 EELEC = -485114.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 178049.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318180.8916 EKtot = 78310.4980 EPtot = -396491.3896 BOND = 1399.5972 ANGLE = 3642.1964 DIHED = 5388.3809 1-4 NB = 1812.3309 1-4 EEL = 24406.1690 VDWAALS = 52472.3939 EELEC = -485612.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 178050.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318179.6455 EKtot = 78061.3759 EPtot = -396241.0213 BOND = 1351.1034 ANGLE = 3664.9083 DIHED = 5378.0992 1-4 NB = 1789.4835 1-4 EEL = 24412.9722 VDWAALS = 52208.1811 EELEC = -485045.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 178051.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318180.1622 EKtot = 78059.3729 EPtot = -396239.5351 BOND = 1383.5975 ANGLE = 3698.8198 DIHED = 5410.4461 1-4 NB = 1786.6744 1-4 EEL = 24371.8029 VDWAALS = 52681.8210 EELEC = -485572.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 178052.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318180.1405 EKtot = 78134.8027 EPtot = -396314.9432 BOND = 1379.4307 ANGLE = 3750.6594 DIHED = 5413.8976 1-4 NB = 1785.0387 1-4 EEL = 24308.2602 VDWAALS = 52461.1979 EELEC = -485413.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 178053.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318178.9766 EKtot = 77818.1405 EPtot = -395997.1171 BOND = 1407.3966 ANGLE = 3707.0665 DIHED = 5355.6903 1-4 NB = 1794.4931 1-4 EEL = 24368.1600 VDWAALS = 51770.8534 EELEC = -484400.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 178054.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318180.6051 EKtot = 78285.8016 EPtot = -396466.4067 BOND = 1336.7903 ANGLE = 3647.4887 DIHED = 5407.1376 1-4 NB = 1804.7403 1-4 EEL = 24408.9260 VDWAALS = 52188.7292 EELEC = -485260.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 178055.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318180.4519 EKtot = 78201.4054 EPtot = -396381.8573 BOND = 1337.6712 ANGLE = 3685.6746 DIHED = 5364.4674 1-4 NB = 1806.6061 1-4 EEL = 24352.8594 VDWAALS = 51792.0048 EELEC = -484721.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 178056.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318177.8616 EKtot = 77914.2002 EPtot = -396092.0618 BOND = 1328.6067 ANGLE = 3682.3900 DIHED = 5345.6451 1-4 NB = 1795.8816 1-4 EEL = 24317.7784 VDWAALS = 51947.8910 EELEC = -484510.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 178057.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318177.6624 EKtot = 78024.7936 EPtot = -396202.4560 BOND = 1392.9298 ANGLE = 3720.8052 DIHED = 5408.7623 1-4 NB = 1771.7056 1-4 EEL = 24307.8739 VDWAALS = 51974.4934 EELEC = -484779.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 178058.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.4910 EKtot = 78084.1384 EPtot = -396263.6294 BOND = 1358.8157 ANGLE = 3635.3194 DIHED = 5391.6462 1-4 NB = 1784.3975 1-4 EEL = 24393.7370 VDWAALS = 52567.7945 EELEC = -485395.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 178059.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318179.4097 EKtot = 77878.2768 EPtot = -396057.6864 BOND = 1338.9645 ANGLE = 3651.1117 DIHED = 5408.4251 1-4 NB = 1826.8868 1-4 EEL = 24353.0531 VDWAALS = 52135.5773 EELEC = -484771.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 178060.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318179.6672 EKtot = 78030.3767 EPtot = -396210.0439 BOND = 1400.4726 ANGLE = 3608.9865 DIHED = 5395.1120 1-4 NB = 1798.5224 1-4 EEL = 24342.0036 VDWAALS = 52729.4063 EELEC = -485484.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 178061.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318177.8594 EKtot = 77877.6384 EPtot = -396055.4978 BOND = 1386.0290 ANGLE = 3756.2627 DIHED = 5365.2216 1-4 NB = 1806.7669 1-4 EEL = 24319.1562 VDWAALS = 52269.9085 EELEC = -484958.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 178062.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318178.5692 EKtot = 78055.3540 EPtot = -396233.9232 BOND = 1362.7057 ANGLE = 3719.2523 DIHED = 5395.3354 1-4 NB = 1781.2963 1-4 EEL = 24369.7968 VDWAALS = 52495.6930 EELEC = -485358.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 178063.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318180.0581 EKtot = 78348.6044 EPtot = -396528.6625 BOND = 1438.4860 ANGLE = 3662.7759 DIHED = 5400.7390 1-4 NB = 1813.8131 1-4 EEL = 24385.7616 VDWAALS = 52616.7018 EELEC = -485846.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 178064.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318179.7961 EKtot = 78189.3428 EPtot = -396369.1389 BOND = 1340.4987 ANGLE = 3702.7356 DIHED = 5380.0473 1-4 NB = 1787.1641 1-4 EEL = 24338.2866 VDWAALS = 52197.7481 EELEC = -485115.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 178065.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318178.6421 EKtot = 78003.1367 EPtot = -396181.7788 BOND = 1385.5280 ANGLE = 3703.2944 DIHED = 5378.2771 1-4 NB = 1803.0991 1-4 EEL = 24399.4785 VDWAALS = 52830.9165 EELEC = -485682.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 178066.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318180.6839 EKtot = 78166.2990 EPtot = -396346.9828 BOND = 1394.4334 ANGLE = 3742.9026 DIHED = 5395.2318 1-4 NB = 1777.8858 1-4 EEL = 24385.0852 VDWAALS = 52184.1756 EELEC = -485226.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 178067.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318179.3309 EKtot = 77882.8989 EPtot = -396062.2299 BOND = 1363.9319 ANGLE = 3718.6042 DIHED = 5354.4156 1-4 NB = 1811.8782 1-4 EEL = 24385.6660 VDWAALS = 52663.0972 EELEC = -485359.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 178068.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318179.7442 EKtot = 77959.3639 EPtot = -396139.1081 BOND = 1388.8287 ANGLE = 3695.0284 DIHED = 5386.2538 1-4 NB = 1782.0961 1-4 EEL = 24312.8496 VDWAALS = 52914.5310 EELEC = -485618.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 178069.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318181.2019 EKtot = 78331.9413 EPtot = -396513.1432 BOND = 1407.6081 ANGLE = 3651.8600 DIHED = 5427.5541 1-4 NB = 1802.5226 1-4 EEL = 24375.3477 VDWAALS = 52671.4453 EELEC = -485849.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 178070.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318181.7377 EKtot = 78571.2422 EPtot = -396752.9799 BOND = 1369.1635 ANGLE = 3622.0159 DIHED = 5386.4464 1-4 NB = 1799.5297 1-4 EEL = 24376.4258 VDWAALS = 52267.6543 EELEC = -485574.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 178071.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318180.2719 EKtot = 78041.0193 EPtot = -396221.2912 BOND = 1340.9868 ANGLE = 3689.5371 DIHED = 5411.5211 1-4 NB = 1779.3517 1-4 EEL = 24333.3463 VDWAALS = 52355.7269 EELEC = -485131.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6668E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 178072.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318179.7688 EKtot = 78101.2274 EPtot = -396280.9962 BOND = 1407.0132 ANGLE = 3746.2805 DIHED = 5408.7818 1-4 NB = 1758.7310 1-4 EEL = 24272.5497 VDWAALS = 52459.7451 EELEC = -485334.0975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 178073.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -318178.5793 EKtot = 77597.0879 EPtot = -395775.6672 BOND = 1374.0387 ANGLE = 3744.1307 DIHED = 5381.9958 1-4 NB = 1771.8418 1-4 EEL = 24394.3197 VDWAALS = 52716.1014 EELEC = -485158.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 178074.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318179.0982 EKtot = 77727.6687 EPtot = -395906.7670 BOND = 1360.9160 ANGLE = 3802.9293 DIHED = 5411.6662 1-4 NB = 1795.5608 1-4 EEL = 24392.4095 VDWAALS = 52326.1369 EELEC = -484996.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 178075.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318179.5383 EKtot = 78182.8562 EPtot = -396362.3945 BOND = 1428.9505 ANGLE = 3699.7077 DIHED = 5393.4863 1-4 NB = 1760.7602 1-4 EEL = 24252.3753 VDWAALS = 52478.9818 EELEC = -485376.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 178076.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318180.6956 EKtot = 78206.0777 EPtot = -396386.7733 BOND = 1362.8753 ANGLE = 3609.6360 DIHED = 5393.7189 1-4 NB = 1767.2708 1-4 EEL = 24307.9546 VDWAALS = 52238.7615 EELEC = -485066.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 178077.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318179.4568 EKtot = 77848.9163 EPtot = -396028.3731 BOND = 1428.0304 ANGLE = 3675.6437 DIHED = 5366.1823 1-4 NB = 1811.7810 1-4 EEL = 24340.4623 VDWAALS = 52154.9812 EELEC = -484805.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 178078.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318180.4158 EKtot = 77916.2829 EPtot = -396096.6986 BOND = 1421.9437 ANGLE = 3669.9379 DIHED = 5364.1372 1-4 NB = 1777.2728 1-4 EEL = 24412.9657 VDWAALS = 52054.5410 EELEC = -484797.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 178079.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318180.0607 EKtot = 78163.7653 EPtot = -396343.8260 BOND = 1414.6723 ANGLE = 3630.2818 DIHED = 5391.9281 1-4 NB = 1846.2063 1-4 EEL = 24345.6701 VDWAALS = 52221.8207 EELEC = -485194.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 178080.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318181.9827 EKtot = 78387.8429 EPtot = -396569.8255 BOND = 1372.4799 ANGLE = 3643.8679 DIHED = 5378.4512 1-4 NB = 1795.3131 1-4 EEL = 24363.2160 VDWAALS = 52451.6134 EELEC = -485574.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 178081.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318180.6124 EKtot = 78100.3648 EPtot = -396280.9771 BOND = 1372.1918 ANGLE = 3692.2479 DIHED = 5399.4733 1-4 NB = 1783.6739 1-4 EEL = 24363.1567 VDWAALS = 52779.8601 EELEC = -485671.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 178082.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318180.4375 EKtot = 78331.6637 EPtot = -396512.1011 BOND = 1452.0242 ANGLE = 3725.4021 DIHED = 5389.4402 1-4 NB = 1770.1696 1-4 EEL = 24400.8667 VDWAALS = 52657.2417 EELEC = -485907.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 178083.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318179.7717 EKtot = 78003.4313 EPtot = -396183.2030 BOND = 1429.7571 ANGLE = 3727.2900 DIHED = 5390.9066 1-4 NB = 1789.9092 1-4 EEL = 24324.5314 VDWAALS = 52937.2350 EELEC = -485782.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 178084.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318179.8285 EKtot = 78056.6716 EPtot = -396236.5001 BOND = 1381.5529 ANGLE = 3683.0975 DIHED = 5394.4070 1-4 NB = 1807.6161 1-4 EEL = 24349.8069 VDWAALS = 52324.3260 EELEC = -485177.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 178085.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318177.7767 EKtot = 77861.0476 EPtot = -396038.8243 BOND = 1423.9208 ANGLE = 3836.7215 DIHED = 5397.6067 1-4 NB = 1808.6597 1-4 EEL = 24293.4682 VDWAALS = 52733.0991 EELEC = -485532.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 178086.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318180.9786 EKtot = 78353.6999 EPtot = -396534.6785 BOND = 1365.1097 ANGLE = 3809.9895 DIHED = 5392.5925 1-4 NB = 1817.6101 1-4 EEL = 24353.1374 VDWAALS = 53062.9926 EELEC = -486336.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 178087.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318180.8637 EKtot = 78305.6560 EPtot = -396486.5197 BOND = 1429.0926 ANGLE = 3793.3159 DIHED = 5382.8836 1-4 NB = 1780.0876 1-4 EEL = 24345.0913 VDWAALS = 52238.4309 EELEC = -485455.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 178088.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318180.5795 EKtot = 78234.1218 EPtot = -396414.7013 BOND = 1396.2753 ANGLE = 3761.0806 DIHED = 5363.5549 1-4 NB = 1812.7312 1-4 EEL = 24358.5848 VDWAALS = 52163.2076 EELEC = -485270.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 178089.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318181.2938 EKtot = 78404.6584 EPtot = -396585.9521 BOND = 1383.7586 ANGLE = 3761.9887 DIHED = 5415.7767 1-4 NB = 1773.1431 1-4 EEL = 24311.9759 VDWAALS = 52347.8447 EELEC = -485580.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 178090.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318180.8747 EKtot = 78201.7178 EPtot = -396382.5926 BOND = 1436.2815 ANGLE = 3731.2795 DIHED = 5402.9320 1-4 NB = 1781.7729 1-4 EEL = 24335.4958 VDWAALS = 52335.6032 EELEC = -485405.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 178091.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318181.4345 EKtot = 78309.1579 EPtot = -396490.5924 BOND = 1369.4114 ANGLE = 3707.5894 DIHED = 5352.3673 1-4 NB = 1801.4976 1-4 EEL = 24375.7476 VDWAALS = 52253.5794 EELEC = -485350.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 178092.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318178.3787 EKtot = 77965.7461 EPtot = -396144.1248 BOND = 1411.6590 ANGLE = 3734.9142 DIHED = 5387.0795 1-4 NB = 1785.8455 1-4 EEL = 24426.3946 VDWAALS = 52392.0878 EELEC = -485282.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 178093.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318180.5402 EKtot = 78180.8905 EPtot = -396361.4306 BOND = 1429.5147 ANGLE = 3759.2613 DIHED = 5340.6492 1-4 NB = 1806.0859 1-4 EEL = 24358.8956 VDWAALS = 52192.1653 EELEC = -485248.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 178094.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318182.2013 EKtot = 78119.8509 EPtot = -396302.0522 BOND = 1415.4439 ANGLE = 3630.3151 DIHED = 5382.7267 1-4 NB = 1793.6123 1-4 EEL = 24423.5819 VDWAALS = 52171.7453 EELEC = -485119.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 178095.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318181.0054 EKtot = 78164.6778 EPtot = -396345.6832 BOND = 1385.0466 ANGLE = 3700.0948 DIHED = 5412.7454 1-4 NB = 1795.1762 1-4 EEL = 24319.6722 VDWAALS = 52307.0750 EELEC = -485265.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 178096.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318180.6977 EKtot = 77915.8169 EPtot = -396096.5145 BOND = 1412.0657 ANGLE = 3685.2946 DIHED = 5414.4873 1-4 NB = 1794.5774 1-4 EEL = 24294.5790 VDWAALS = 52456.0349 EELEC = -485153.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 178097.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318180.1210 EKtot = 78318.7234 EPtot = -396498.8445 BOND = 1362.4804 ANGLE = 3752.1077 DIHED = 5369.9955 1-4 NB = 1792.7112 1-4 EEL = 24323.6386 VDWAALS = 52405.0998 EELEC = -485504.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 178098.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318179.1485 EKtot = 77853.5334 EPtot = -396032.6819 BOND = 1382.5927 ANGLE = 3829.2192 DIHED = 5348.6513 1-4 NB = 1768.0211 1-4 EEL = 24283.1216 VDWAALS = 52565.2546 EELEC = -485209.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 178099.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318180.4234 EKtot = 78117.9918 EPtot = -396298.4152 BOND = 1412.9387 ANGLE = 3726.5574 DIHED = 5356.4687 1-4 NB = 1782.0802 1-4 EEL = 24347.3940 VDWAALS = 51829.4617 EELEC = -484753.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 178100.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318180.1029 EKtot = 78220.6443 EPtot = -396400.7472 BOND = 1438.0923 ANGLE = 3667.7264 DIHED = 5397.6706 1-4 NB = 1804.0738 1-4 EEL = 24390.1288 VDWAALS = 52390.3181 EELEC = -485488.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 178101.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318178.8421 EKtot = 77757.2831 EPtot = -395936.1252 BOND = 1432.0866 ANGLE = 3723.4823 DIHED = 5379.3596 1-4 NB = 1783.2991 1-4 EEL = 24386.8059 VDWAALS = 52567.4730 EELEC = -485208.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 178102.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318177.8277 EKtot = 77907.5965 EPtot = -396085.4242 BOND = 1419.6502 ANGLE = 3699.0111 DIHED = 5392.9670 1-4 NB = 1803.2484 1-4 EEL = 24399.0572 VDWAALS = 52532.0131 EELEC = -485331.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 178103.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318179.9313 EKtot = 77997.2425 EPtot = -396177.1738 BOND = 1379.3215 ANGLE = 3700.4290 DIHED = 5355.5394 1-4 NB = 1784.8988 1-4 EEL = 24363.5466 VDWAALS = 52830.6343 EELEC = -485591.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 178104.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318179.3920 EKtot = 77878.1578 EPtot = -396057.5498 BOND = 1403.3556 ANGLE = 3707.0452 DIHED = 5377.8424 1-4 NB = 1754.9226 1-4 EEL = 24320.1681 VDWAALS = 52521.2713 EELEC = -485142.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 178105.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318180.2862 EKtot = 77832.0079 EPtot = -396012.2941 BOND = 1413.6743 ANGLE = 3726.3779 DIHED = 5352.4224 1-4 NB = 1807.6298 1-4 EEL = 24316.6399 VDWAALS = 52899.8861 EELEC = -485528.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 178106.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.3186 EKtot = 78082.7683 EPtot = -396262.0869 BOND = 1357.6456 ANGLE = 3718.8710 DIHED = 5390.3890 1-4 NB = 1810.1006 1-4 EEL = 24442.2421 VDWAALS = 52142.9012 EELEC = -485124.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 178107.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318180.0819 EKtot = 78182.2142 EPtot = -396362.2961 BOND = 1382.8499 ANGLE = 3773.0951 DIHED = 5366.9299 1-4 NB = 1792.4434 1-4 EEL = 24324.4982 VDWAALS = 52426.4695 EELEC = -485428.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 178108.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318179.2811 EKtot = 77938.9353 EPtot = -396118.2164 BOND = 1420.3530 ANGLE = 3621.6507 DIHED = 5403.5388 1-4 NB = 1792.0297 1-4 EEL = 24317.0458 VDWAALS = 52684.4103 EELEC = -485357.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 178109.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318179.5924 EKtot = 78059.5081 EPtot = -396239.1005 BOND = 1460.6335 ANGLE = 3724.2312 DIHED = 5412.2823 1-4 NB = 1754.9877 1-4 EEL = 24341.1520 VDWAALS = 52526.4165 EELEC = -485458.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 178110.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318178.5201 EKtot = 78059.0265 EPtot = -396237.5466 BOND = 1424.7564 ANGLE = 3742.5600 DIHED = 5395.8375 1-4 NB = 1747.7450 1-4 EEL = 24262.9936 VDWAALS = 52003.0466 EELEC = -484814.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 178111.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318179.1919 EKtot = 78117.9303 EPtot = -396297.1222 BOND = 1404.0487 ANGLE = 3781.6492 DIHED = 5395.7649 1-4 NB = 1763.3046 1-4 EEL = 24290.7462 VDWAALS = 52451.1431 EELEC = -485383.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 178112.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318181.1764 EKtot = 78200.8656 EPtot = -396382.0421 BOND = 1392.3401 ANGLE = 3736.0649 DIHED = 5389.1707 1-4 NB = 1775.9945 1-4 EEL = 24260.5701 VDWAALS = 52378.5772 EELEC = -485314.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 178113.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318179.9613 EKtot = 78039.0652 EPtot = -396219.0264 BOND = 1421.9540 ANGLE = 3736.1707 DIHED = 5399.5799 1-4 NB = 1790.1431 1-4 EEL = 24294.8092 VDWAALS = 52833.8709 EELEC = -485695.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 178114.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318179.2238 EKtot = 78121.0863 EPtot = -396300.3101 BOND = 1397.6244 ANGLE = 3758.6598 DIHED = 5342.4923 1-4 NB = 1822.7809 1-4 EEL = 24412.1765 VDWAALS = 52290.9034 EELEC = -485324.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 178115.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.9767 EKtot = 78209.2590 EPtot = -396390.2357 BOND = 1416.1116 ANGLE = 3691.7135 DIHED = 5402.1627 1-4 NB = 1782.3224 1-4 EEL = 24303.4824 VDWAALS = 52545.0949 EELEC = -485531.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 178116.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318178.0988 EKtot = 77826.4635 EPtot = -396004.5623 BOND = 1410.3097 ANGLE = 3702.5849 DIHED = 5408.7644 1-4 NB = 1755.2165 1-4 EEL = 24286.4871 VDWAALS = 52197.4938 EELEC = -484765.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 178117.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318179.5448 EKtot = 78042.7309 EPtot = -396222.2757 BOND = 1380.1219 ANGLE = 3736.7522 DIHED = 5422.3317 1-4 NB = 1780.9866 1-4 EEL = 24280.9504 VDWAALS = 52645.7937 EELEC = -485469.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 178118.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318178.7457 EKtot = 78012.7865 EPtot = -396191.5322 BOND = 1391.6275 ANGLE = 3698.0421 DIHED = 5418.7989 1-4 NB = 1801.3246 1-4 EEL = 24349.7859 VDWAALS = 52474.9338 EELEC = -485326.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 178119.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318179.2513 EKtot = 78262.8736 EPtot = -396442.1249 BOND = 1385.8462 ANGLE = 3706.9353 DIHED = 5403.4207 1-4 NB = 1793.9719 1-4 EEL = 24327.5742 VDWAALS = 52652.5933 EELEC = -485712.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 178120.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318180.6773 EKtot = 78245.0539 EPtot = -396425.7312 BOND = 1340.5747 ANGLE = 3711.0517 DIHED = 5398.8512 1-4 NB = 1801.5575 1-4 EEL = 24422.9441 VDWAALS = 52639.1102 EELEC = -485739.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 178121.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318181.5747 EKtot = 77982.8376 EPtot = -396164.4123 BOND = 1374.3855 ANGLE = 3768.0357 DIHED = 5384.4345 1-4 NB = 1780.6501 1-4 EEL = 24340.0159 VDWAALS = 52992.3613 EELEC = -485804.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 178122.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318180.1116 EKtot = 78220.4876 EPtot = -396400.5992 BOND = 1398.4333 ANGLE = 3759.5490 DIHED = 5389.4107 1-4 NB = 1786.1275 1-4 EEL = 24343.3568 VDWAALS = 52607.3096 EELEC = -485684.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 178123.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318179.4363 EKtot = 78092.4543 EPtot = -396271.8906 BOND = 1387.7607 ANGLE = 3704.5349 DIHED = 5399.9929 1-4 NB = 1795.0421 1-4 EEL = 24380.1663 VDWAALS = 52228.7825 EELEC = -485168.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 178124.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318179.5600 EKtot = 77742.2078 EPtot = -395921.7678 BOND = 1382.0333 ANGLE = 3668.4727 DIHED = 5419.3379 1-4 NB = 1778.9738 1-4 EEL = 24356.0931 VDWAALS = 52949.9670 EELEC = -485476.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 178125.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318180.2420 EKtot = 78111.7287 EPtot = -396291.9706 BOND = 1393.7095 ANGLE = 3714.9706 DIHED = 5388.6455 1-4 NB = 1770.4033 1-4 EEL = 24338.7763 VDWAALS = 52593.4810 EELEC = -485491.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 178126.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318179.0034 EKtot = 78372.8844 EPtot = -396551.8878 BOND = 1400.5168 ANGLE = 3710.1447 DIHED = 5376.5331 1-4 NB = 1814.4843 1-4 EEL = 24328.8403 VDWAALS = 52349.8831 EELEC = -485532.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 178127.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318179.4047 EKtot = 77753.3189 EPtot = -395932.7236 BOND = 1402.2818 ANGLE = 3660.5656 DIHED = 5334.4703 1-4 NB = 1824.9359 1-4 EEL = 24355.4297 VDWAALS = 52349.5125 EELEC = -484859.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 178128.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318179.8901 EKtot = 78177.7667 EPtot = -396357.6568 BOND = 1371.5833 ANGLE = 3759.9885 DIHED = 5360.3768 1-4 NB = 1768.8891 1-4 EEL = 24285.8546 VDWAALS = 52014.3261 EELEC = -484918.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 178129.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318180.7708 EKtot = 78244.1340 EPtot = -396424.9048 BOND = 1386.5081 ANGLE = 3735.0314 DIHED = 5353.3708 1-4 NB = 1783.0984 1-4 EEL = 24299.8827 VDWAALS = 51907.5621 EELEC = -484890.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 178130.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318178.3415 EKtot = 78022.3228 EPtot = -396200.6642 BOND = 1420.7692 ANGLE = 3663.0118 DIHED = 5389.2136 1-4 NB = 1756.6508 1-4 EEL = 24321.6555 VDWAALS = 52520.2317 EELEC = -485272.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 178131.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318180.0495 EKtot = 78090.2571 EPtot = -396270.3066 BOND = 1406.3318 ANGLE = 3721.9418 DIHED = 5350.4295 1-4 NB = 1789.4189 1-4 EEL = 24337.8689 VDWAALS = 52399.3448 EELEC = -485275.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 178132.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318180.4334 EKtot = 78151.5700 EPtot = -396332.0034 BOND = 1423.5890 ANGLE = 3624.9793 DIHED = 5371.0353 1-4 NB = 1777.6201 1-4 EEL = 24336.8434 VDWAALS = 52304.5889 EELEC = -485170.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 178133.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318181.5150 EKtot = 78450.9465 EPtot = -396632.4615 BOND = 1407.1219 ANGLE = 3657.0811 DIHED = 5372.6466 1-4 NB = 1796.1849 1-4 EEL = 24333.9033 VDWAALS = 52093.7507 EELEC = -485293.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 178134.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318180.4513 EKtot = 78050.3711 EPtot = -396230.8224 BOND = 1399.2758 ANGLE = 3720.4727 DIHED = 5419.2229 1-4 NB = 1776.9872 1-4 EEL = 24357.5892 VDWAALS = 51969.3362 EELEC = -484873.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 178135.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318180.2143 EKtot = 77960.1175 EPtot = -396140.3318 BOND = 1406.1874 ANGLE = 3677.8608 DIHED = 5383.7744 1-4 NB = 1790.8561 1-4 EEL = 24369.7795 VDWAALS = 52908.8004 EELEC = -485677.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 178136.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318180.7869 EKtot = 77870.2968 EPtot = -396051.0838 BOND = 1415.0455 ANGLE = 3727.6604 DIHED = 5411.3548 1-4 NB = 1771.8216 1-4 EEL = 24316.5767 VDWAALS = 52323.3350 EELEC = -485016.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 178137.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318179.0976 EKtot = 78258.0530 EPtot = -396437.1505 BOND = 1361.5332 ANGLE = 3701.1252 DIHED = 5375.6310 1-4 NB = 1778.8594 1-4 EEL = 24407.4493 VDWAALS = 52537.4339 EELEC = -485599.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 178138.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318179.8537 EKtot = 78349.2978 EPtot = -396529.1516 BOND = 1376.0729 ANGLE = 3792.5626 DIHED = 5315.9943 1-4 NB = 1818.8582 1-4 EEL = 24395.6431 VDWAALS = 52483.4286 EELEC = -485711.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 178139.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318180.6829 EKtot = 78040.7828 EPtot = -396221.4657 BOND = 1424.5266 ANGLE = 3698.5514 DIHED = 5396.6191 1-4 NB = 1764.0879 1-4 EEL = 24311.7939 VDWAALS = 52086.4239 EELEC = -484903.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 178140.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318177.5592 EKtot = 77872.0683 EPtot = -396049.6275 BOND = 1395.3116 ANGLE = 3779.3487 DIHED = 5375.0223 1-4 NB = 1813.9513 1-4 EEL = 24390.4942 VDWAALS = 52622.8717 EELEC = -485426.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 178141.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318180.7957 EKtot = 78000.1630 EPtot = -396180.9587 BOND = 1395.0698 ANGLE = 3729.1186 DIHED = 5328.7471 1-4 NB = 1789.3073 1-4 EEL = 24411.6675 VDWAALS = 52689.2072 EELEC = -485524.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 178142.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318179.9056 EKtot = 78080.0948 EPtot = -396260.0004 BOND = 1365.1560 ANGLE = 3655.7549 DIHED = 5363.7176 1-4 NB = 1785.9530 1-4 EEL = 24401.5002 VDWAALS = 52568.0827 EELEC = -485400.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 178143.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318180.5636 EKtot = 78052.3197 EPtot = -396232.8833 BOND = 1420.7442 ANGLE = 3558.3528 DIHED = 5399.1852 1-4 NB = 1784.1216 1-4 EEL = 24318.9168 VDWAALS = 52783.6589 EELEC = -485497.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 178144.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318179.6003 EKtot = 78026.0968 EPtot = -396205.6971 BOND = 1392.9013 ANGLE = 3682.7198 DIHED = 5401.5361 1-4 NB = 1792.2517 1-4 EEL = 24384.2103 VDWAALS = 52787.8416 EELEC = -485647.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 178145.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318180.4353 EKtot = 78111.5281 EPtot = -396291.9634 BOND = 1430.6574 ANGLE = 3699.3074 DIHED = 5386.0680 1-4 NB = 1765.8606 1-4 EEL = 24357.9427 VDWAALS = 52328.3243 EELEC = -485260.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 178146.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318180.7249 EKtot = 77837.6621 EPtot = -396018.3870 BOND = 1376.3209 ANGLE = 3766.4813 DIHED = 5360.4604 1-4 NB = 1766.8384 1-4 EEL = 24409.5591 VDWAALS = 52776.4867 EELEC = -485474.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 178147.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318180.5752 EKtot = 78082.2113 EPtot = -396262.7864 BOND = 1390.6548 ANGLE = 3720.0404 DIHED = 5388.2925 1-4 NB = 1791.3679 1-4 EEL = 24377.8004 VDWAALS = 52540.8666 EELEC = -485471.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 178148.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318181.3110 EKtot = 78148.2848 EPtot = -396329.5957 BOND = 1386.9240 ANGLE = 3686.1582 DIHED = 5368.6836 1-4 NB = 1799.6334 1-4 EEL = 24346.1511 VDWAALS = 52262.1881 EELEC = -485179.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 178149.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.3875 EKtot = 78125.7908 EPtot = -396306.1782 BOND = 1393.3097 ANGLE = 3699.9948 DIHED = 5336.7728 1-4 NB = 1788.1488 1-4 EEL = 24377.7361 VDWAALS = 53091.2015 EELEC = -485993.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 178150.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318179.8316 EKtot = 78163.7543 EPtot = -396343.5859 BOND = 1429.8437 ANGLE = 3687.2780 DIHED = 5350.2770 1-4 NB = 1797.8341 1-4 EEL = 24361.2725 VDWAALS = 52597.7824 EELEC = -485567.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 178151.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318179.0125 EKtot = 77852.6538 EPtot = -396031.6662 BOND = 1376.2690 ANGLE = 3647.7592 DIHED = 5400.9223 1-4 NB = 1770.7967 1-4 EEL = 24371.1895 VDWAALS = 52727.7560 EELEC = -485326.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 178152.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318179.5224 EKtot = 78241.8003 EPtot = -396421.3227 BOND = 1426.2439 ANGLE = 3626.6851 DIHED = 5398.8469 1-4 NB = 1786.9374 1-4 EEL = 24367.2356 VDWAALS = 52639.4978 EELEC = -485666.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 178153.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318180.4390 EKtot = 78158.0719 EPtot = -396338.5109 BOND = 1367.4734 ANGLE = 3655.1186 DIHED = 5374.3092 1-4 NB = 1833.4735 1-4 EEL = 24364.3394 VDWAALS = 52233.8427 EELEC = -485167.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 178154.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318179.9175 EKtot = 78077.8375 EPtot = -396257.7550 BOND = 1372.4925 ANGLE = 3685.6613 DIHED = 5367.5438 1-4 NB = 1813.7277 1-4 EEL = 24389.7537 VDWAALS = 52802.6427 EELEC = -485689.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2382E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 178155.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318180.9223 EKtot = 78158.9887 EPtot = -396339.9110 BOND = 1387.1099 ANGLE = 3662.1662 DIHED = 5357.6625 1-4 NB = 1760.3694 1-4 EEL = 24370.2925 VDWAALS = 52121.7928 EELEC = -484999.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 178156.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318181.3898 EKtot = 78489.7548 EPtot = -396671.1446 BOND = 1335.9423 ANGLE = 3684.9473 DIHED = 5410.5703 1-4 NB = 1774.9618 1-4 EEL = 24400.1616 VDWAALS = 52314.7043 EELEC = -485592.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 178157.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318180.4985 EKtot = 77944.8928 EPtot = -396125.3913 BOND = 1404.8215 ANGLE = 3721.3355 DIHED = 5380.5154 1-4 NB = 1763.8631 1-4 EEL = 24284.9911 VDWAALS = 52725.1319 EELEC = -485406.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 178158.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318179.6687 EKtot = 77732.8605 EPtot = -395912.5292 BOND = 1390.8254 ANGLE = 3604.8811 DIHED = 5361.5708 1-4 NB = 1823.4227 1-4 EEL = 24401.8585 VDWAALS = 51949.9083 EELEC = -484444.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 178159.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318181.1656 EKtot = 78072.7197 EPtot = -396253.8854 BOND = 1367.6991 ANGLE = 3735.0775 DIHED = 5338.2845 1-4 NB = 1785.2795 1-4 EEL = 24327.7926 VDWAALS = 52576.6383 EELEC = -485384.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 178160.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318179.8717 EKtot = 78023.1423 EPtot = -396203.0139 BOND = 1400.5030 ANGLE = 3698.4402 DIHED = 5376.4095 1-4 NB = 1768.9644 1-4 EEL = 24299.3308 VDWAALS = 51830.8460 EELEC = -484577.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 178161.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318178.9126 EKtot = 78189.3650 EPtot = -396368.2776 BOND = 1424.0603 ANGLE = 3667.9730 DIHED = 5367.2295 1-4 NB = 1783.1108 1-4 EEL = 24377.6426 VDWAALS = 52266.1681 EELEC = -485254.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 178162.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318181.5856 EKtot = 78023.3904 EPtot = -396204.9760 BOND = 1362.9718 ANGLE = 3699.2593 DIHED = 5366.8211 1-4 NB = 1833.2358 1-4 EEL = 24374.1192 VDWAALS = 52702.7315 EELEC = -485544.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 178163.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318179.3226 EKtot = 77869.4078 EPtot = -396048.7304 BOND = 1391.8973 ANGLE = 3692.9906 DIHED = 5314.0422 1-4 NB = 1783.3975 1-4 EEL = 24338.6853 VDWAALS = 52667.2053 EELEC = -485236.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 178164.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318181.0600 EKtot = 78329.6579 EPtot = -396510.7179 BOND = 1392.2911 ANGLE = 3607.5929 DIHED = 5371.9784 1-4 NB = 1784.1567 1-4 EEL = 24333.6182 VDWAALS = 51957.2042 EELEC = -484957.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 178165.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318180.8833 EKtot = 78220.2612 EPtot = -396401.1445 BOND = 1376.0058 ANGLE = 3667.1743 DIHED = 5386.8991 1-4 NB = 1809.9743 1-4 EEL = 24301.0239 VDWAALS = 52330.3221 EELEC = -485272.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 178166.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318182.0902 EKtot = 78029.0486 EPtot = -396211.1388 BOND = 1384.3954 ANGLE = 3631.3603 DIHED = 5405.3028 1-4 NB = 1814.2579 1-4 EEL = 24357.6489 VDWAALS = 52716.1335 EELEC = -485520.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 178167.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318180.3118 EKtot = 78105.1719 EPtot = -396285.4837 BOND = 1414.2515 ANGLE = 3665.9002 DIHED = 5402.4347 1-4 NB = 1782.3907 1-4 EEL = 24376.9164 VDWAALS = 52760.7466 EELEC = -485688.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 178168.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318180.5733 EKtot = 77772.3163 EPtot = -395952.8896 BOND = 1432.3340 ANGLE = 3706.7404 DIHED = 5346.7209 1-4 NB = 1785.0596 1-4 EEL = 24307.4004 VDWAALS = 52272.5501 EELEC = -484803.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 178169.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.9451 EKtot = 78127.8130 EPtot = -396307.7582 BOND = 1437.0294 ANGLE = 3684.0514 DIHED = 5390.0385 1-4 NB = 1791.4794 1-4 EEL = 24321.8184 VDWAALS = 52107.2400 EELEC = -485039.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 178170.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318181.0496 EKtot = 78150.0006 EPtot = -396331.0502 BOND = 1374.2985 ANGLE = 3722.3664 DIHED = 5378.6737 1-4 NB = 1792.2768 1-4 EEL = 24400.7485 VDWAALS = 52576.0950 EELEC = -485575.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 178171.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318182.1426 EKtot = 78214.2526 EPtot = -396396.3952 BOND = 1333.9648 ANGLE = 3692.3945 DIHED = 5389.5761 1-4 NB = 1790.2132 1-4 EEL = 24425.3001 VDWAALS = 52758.4565 EELEC = -485786.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 178172.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318182.3067 EKtot = 78187.1288 EPtot = -396369.4355 BOND = 1404.9080 ANGLE = 3669.9303 DIHED = 5349.9547 1-4 NB = 1799.6006 1-4 EEL = 24339.6735 VDWAALS = 52058.1506 EELEC = -484991.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 178173.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318181.2279 EKtot = 78210.2501 EPtot = -396391.4780 BOND = 1415.2495 ANGLE = 3653.6928 DIHED = 5363.7050 1-4 NB = 1799.5112 1-4 EEL = 24391.1030 VDWAALS = 52090.6033 EELEC = -485105.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 178174.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318180.5499 EKtot = 78311.0315 EPtot = -396491.5813 BOND = 1379.8743 ANGLE = 3677.6500 DIHED = 5388.0666 1-4 NB = 1804.1143 1-4 EEL = 24406.8672 VDWAALS = 52479.6509 EELEC = -485627.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 178175.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318181.1188 EKtot = 78158.0293 EPtot = -396339.1480 BOND = 1383.3144 ANGLE = 3758.5523 DIHED = 5363.3408 1-4 NB = 1747.3023 1-4 EEL = 24246.3734 VDWAALS = 52454.9808 EELEC = -485293.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 178176.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318179.7837 EKtot = 78166.5920 EPtot = -396346.3756 BOND = 1402.8328 ANGLE = 3713.2894 DIHED = 5376.1337 1-4 NB = 1798.9583 1-4 EEL = 24377.6192 VDWAALS = 52164.2789 EELEC = -485179.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 178177.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318181.7968 EKtot = 78096.9332 EPtot = -396278.7300 BOND = 1425.0991 ANGLE = 3683.2665 DIHED = 5333.1868 1-4 NB = 1775.7902 1-4 EEL = 24386.9159 VDWAALS = 52172.2267 EELEC = -485055.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 178178.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318180.9355 EKtot = 78155.4919 EPtot = -396336.4273 BOND = 1346.7459 ANGLE = 3680.8042 DIHED = 5422.6027 1-4 NB = 1798.3629 1-4 EEL = 24329.7477 VDWAALS = 52214.7318 EELEC = -485129.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 178179.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318180.3524 EKtot = 78166.3081 EPtot = -396346.6606 BOND = 1383.9241 ANGLE = 3752.9956 DIHED = 5376.0425 1-4 NB = 1785.6277 1-4 EEL = 24365.6968 VDWAALS = 52562.2686 EELEC = -485573.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 178180.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318181.8365 EKtot = 78269.9748 EPtot = -396451.8113 BOND = 1376.6102 ANGLE = 3677.6219 DIHED = 5368.1687 1-4 NB = 1797.9784 1-4 EEL = 24350.6700 VDWAALS = 52652.3004 EELEC = -485675.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 178181.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318179.2457 EKtot = 77924.8643 EPtot = -396104.1099 BOND = 1344.0741 ANGLE = 3803.4447 DIHED = 5394.6476 1-4 NB = 1774.6505 1-4 EEL = 24351.6082 VDWAALS = 52689.8546 EELEC = -485462.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9423E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 178182.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318180.4209 EKtot = 78227.0293 EPtot = -396407.4501 BOND = 1395.3712 ANGLE = 3725.9060 DIHED = 5413.2410 1-4 NB = 1796.9499 1-4 EEL = 24367.4061 VDWAALS = 52721.7904 EELEC = -485828.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 178183.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318180.3654 EKtot = 78092.6971 EPtot = -396273.0625 BOND = 1454.2814 ANGLE = 3732.8076 DIHED = 5401.1695 1-4 NB = 1780.3200 1-4 EEL = 24333.0457 VDWAALS = 52728.5026 EELEC = -485703.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 178184.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318179.5779 EKtot = 78110.7925 EPtot = -396290.3704 BOND = 1404.7146 ANGLE = 3774.9662 DIHED = 5370.3676 1-4 NB = 1788.0800 1-4 EEL = 24327.9264 VDWAALS = 52683.2541 EELEC = -485639.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 178185.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318179.8476 EKtot = 78008.1966 EPtot = -396188.0442 BOND = 1405.0912 ANGLE = 3651.8346 DIHED = 5316.4842 1-4 NB = 1793.0015 1-4 EEL = 24399.4343 VDWAALS = 52326.3158 EELEC = -485080.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 178186.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318179.4252 EKtot = 78264.0144 EPtot = -396443.4396 BOND = 1408.8499 ANGLE = 3700.0651 DIHED = 5389.5210 1-4 NB = 1792.2992 1-4 EEL = 24326.2059 VDWAALS = 52000.0213 EELEC = -485060.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6833E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 178187.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318180.0422 EKtot = 77996.8244 EPtot = -396176.8665 BOND = 1367.8825 ANGLE = 3679.2665 DIHED = 5376.5839 1-4 NB = 1795.7042 1-4 EEL = 24391.6139 VDWAALS = 52595.3647 EELEC = -485383.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 178188.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318180.1605 EKtot = 78458.2829 EPtot = -396638.4435 BOND = 1461.4481 ANGLE = 3675.2176 DIHED = 5403.6428 1-4 NB = 1768.2017 1-4 EEL = 24368.6598 VDWAALS = 52333.8279 EELEC = -485649.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 178189.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318180.7236 EKtot = 78136.7571 EPtot = -396317.4807 BOND = 1380.9497 ANGLE = 3759.6700 DIHED = 5331.0888 1-4 NB = 1780.1305 1-4 EEL = 24400.4508 VDWAALS = 52697.8779 EELEC = -485667.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 178190.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318181.0312 EKtot = 77983.8310 EPtot = -396164.8622 BOND = 1381.9022 ANGLE = 3733.5428 DIHED = 5379.3703 1-4 NB = 1767.7872 1-4 EEL = 24353.9041 VDWAALS = 52618.6144 EELEC = -485399.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 178191.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318179.5835 EKtot = 77997.3037 EPtot = -396176.8872 BOND = 1412.8706 ANGLE = 3701.8916 DIHED = 5362.7542 1-4 NB = 1805.4327 1-4 EEL = 24382.6032 VDWAALS = 52767.9227 EELEC = -485610.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 178192.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.3348 EKtot = 78127.1828 EPtot = -396306.5177 BOND = 1445.2722 ANGLE = 3754.7548 DIHED = 5389.6633 1-4 NB = 1782.4778 1-4 EEL = 24264.3861 VDWAALS = 52591.6086 EELEC = -485534.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 178193.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318178.4887 EKtot = 77846.2154 EPtot = -396024.7041 BOND = 1346.6014 ANGLE = 3753.0601 DIHED = 5367.3791 1-4 NB = 1834.4150 1-4 EEL = 24365.1819 VDWAALS = 52974.5897 EELEC = -485665.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 178194.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318178.9226 EKtot = 78206.8465 EPtot = -396385.7691 BOND = 1416.0080 ANGLE = 3754.6198 DIHED = 5364.8565 1-4 NB = 1784.7406 1-4 EEL = 24253.0000 VDWAALS = 52308.5118 EELEC = -485267.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 178195.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318179.2562 EKtot = 78315.2630 EPtot = -396494.5192 BOND = 1416.3144 ANGLE = 3706.0295 DIHED = 5385.9239 1-4 NB = 1826.6282 1-4 EEL = 24376.8346 VDWAALS = 52190.4194 EELEC = -485396.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 178196.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318178.9915 EKtot = 78240.3850 EPtot = -396419.3765 BOND = 1419.1907 ANGLE = 3754.8237 DIHED = 5430.6522 1-4 NB = 1785.6780 1-4 EEL = 24274.0634 VDWAALS = 52227.2389 EELEC = -485311.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 178197.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318180.8846 EKtot = 77973.6929 EPtot = -396154.5776 BOND = 1367.0403 ANGLE = 3764.7208 DIHED = 5380.8750 1-4 NB = 1815.3447 1-4 EEL = 24365.9294 VDWAALS = 52417.0699 EELEC = -485265.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 178198.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318177.6460 EKtot = 78063.3016 EPtot = -396240.9476 BOND = 1427.2901 ANGLE = 3761.8794 DIHED = 5341.3406 1-4 NB = 1797.6436 1-4 EEL = 24356.1877 VDWAALS = 52506.8826 EELEC = -485432.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 178199.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.2992 EKtot = 78127.1845 EPtot = -396306.4836 BOND = 1368.3963 ANGLE = 3705.7616 DIHED = 5355.6050 1-4 NB = 1816.3342 1-4 EEL = 24303.2062 VDWAALS = 52698.3626 EELEC = -485554.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 178200.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318178.5951 EKtot = 77825.8536 EPtot = -396004.4486 BOND = 1420.0810 ANGLE = 3736.5925 DIHED = 5382.3025 1-4 NB = 1770.2725 1-4 EEL = 24286.4381 VDWAALS = 52297.1982 EELEC = -484897.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7079E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 178201.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318181.1497 EKtot = 78130.3641 EPtot = -396311.5138 BOND = 1414.4761 ANGLE = 3723.1123 DIHED = 5391.1148 1-4 NB = 1795.5117 1-4 EEL = 24372.2318 VDWAALS = 53007.0881 EELEC = -486015.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 178202.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318181.3562 EKtot = 78234.4250 EPtot = -396415.7812 BOND = 1412.2073 ANGLE = 3671.8026 DIHED = 5395.5384 1-4 NB = 1803.4877 1-4 EEL = 24380.0313 VDWAALS = 52533.5808 EELEC = -485612.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 178203.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318179.3685 EKtot = 78133.4957 EPtot = -396312.8642 BOND = 1423.5971 ANGLE = 3734.4148 DIHED = 5383.7821 1-4 NB = 1787.7095 1-4 EEL = 24373.1132 VDWAALS = 52468.0643 EELEC = -485483.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 178204.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318180.6421 EKtot = 78177.3131 EPtot = -396357.9552 BOND = 1405.6270 ANGLE = 3655.0759 DIHED = 5416.7897 1-4 NB = 1794.3487 1-4 EEL = 24350.1229 VDWAALS = 52576.2963 EELEC = -485556.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 178205.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318181.5306 EKtot = 78302.8984 EPtot = -396484.4290 BOND = 1365.8215 ANGLE = 3714.6241 DIHED = 5371.9464 1-4 NB = 1789.0238 1-4 EEL = 24463.0195 VDWAALS = 52119.5427 EELEC = -485308.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 178206.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318180.7727 EKtot = 78297.2561 EPtot = -396478.0288 BOND = 1404.8136 ANGLE = 3697.5190 DIHED = 5412.0490 1-4 NB = 1759.1535 1-4 EEL = 24351.9197 VDWAALS = 52610.6197 EELEC = -485714.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 178207.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318181.6105 EKtot = 77920.6051 EPtot = -396102.2156 BOND = 1409.4302 ANGLE = 3637.1075 DIHED = 5365.3993 1-4 NB = 1769.1004 1-4 EEL = 24345.4206 VDWAALS = 52351.2561 EELEC = -484979.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 178208.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318180.9772 EKtot = 78206.3342 EPtot = -396387.3114 BOND = 1393.6039 ANGLE = 3698.9413 DIHED = 5390.0451 1-4 NB = 1764.2868 1-4 EEL = 24360.4035 VDWAALS = 52856.5582 EELEC = -485851.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 178209.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318179.3548 EKtot = 78201.7985 EPtot = -396381.1533 BOND = 1368.2028 ANGLE = 3722.8337 DIHED = 5368.1238 1-4 NB = 1759.0324 1-4 EEL = 24359.5360 VDWAALS = 52269.5228 EELEC = -485228.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 178210.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318178.9630 EKtot = 77872.8032 EPtot = -396051.7661 BOND = 1369.6632 ANGLE = 3675.5409 DIHED = 5337.7918 1-4 NB = 1813.7680 1-4 EEL = 24474.4284 VDWAALS = 52031.6872 EELEC = -484754.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 178211.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318179.9544 EKtot = 78120.1487 EPtot = -396300.1031 BOND = 1346.9331 ANGLE = 3711.4753 DIHED = 5408.4936 1-4 NB = 1802.2915 1-4 EEL = 24347.3195 VDWAALS = 52490.8894 EELEC = -485407.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 178212.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318179.5309 EKtot = 78030.1751 EPtot = -396209.7060 BOND = 1361.8997 ANGLE = 3709.6928 DIHED = 5381.4570 1-4 NB = 1791.0248 1-4 EEL = 24351.6242 VDWAALS = 52032.0410 EELEC = -484837.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 178213.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318179.7836 EKtot = 78057.5768 EPtot = -396237.3604 BOND = 1365.8805 ANGLE = 3668.1860 DIHED = 5375.9955 1-4 NB = 1800.4197 1-4 EEL = 24400.6085 VDWAALS = 52451.7173 EELEC = -485300.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 178214.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318181.0056 EKtot = 77972.2386 EPtot = -396153.2442 BOND = 1357.9638 ANGLE = 3600.4775 DIHED = 5422.5171 1-4 NB = 1827.7030 1-4 EEL = 24411.5360 VDWAALS = 52050.4971 EELEC = -484823.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 178215.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.8918 EKtot = 78099.1163 EPtot = -396279.0081 BOND = 1364.5281 ANGLE = 3683.6366 DIHED = 5369.1941 1-4 NB = 1807.8649 1-4 EEL = 24398.8369 VDWAALS = 52211.0313 EELEC = -485114.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 178216.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318179.1283 EKtot = 78222.4960 EPtot = -396401.6244 BOND = 1430.0134 ANGLE = 3724.2553 DIHED = 5387.6360 1-4 NB = 1764.8485 1-4 EEL = 24386.8709 VDWAALS = 52488.4429 EELEC = -485583.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 178217.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318179.4735 EKtot = 77809.5841 EPtot = -395989.0576 BOND = 1373.3268 ANGLE = 3712.2018 DIHED = 5363.2823 1-4 NB = 1773.4047 1-4 EEL = 24344.8538 VDWAALS = 52504.9275 EELEC = -485061.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 178218.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318180.4014 EKtot = 78064.9405 EPtot = -396245.3419 BOND = 1347.8830 ANGLE = 3644.0210 DIHED = 5375.5249 1-4 NB = 1790.7434 1-4 EEL = 24421.0484 VDWAALS = 51970.7721 EELEC = -484795.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 178219.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318180.0815 EKtot = 78011.7133 EPtot = -396191.7947 BOND = 1382.2909 ANGLE = 3659.5340 DIHED = 5376.9962 1-4 NB = 1807.9588 1-4 EEL = 24397.2731 VDWAALS = 52496.3321 EELEC = -485312.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 178220.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318180.9234 EKtot = 78269.7867 EPtot = -396450.7101 BOND = 1389.7823 ANGLE = 3742.9714 DIHED = 5370.8103 1-4 NB = 1783.1425 1-4 EEL = 24362.1762 VDWAALS = 52730.2308 EELEC = -485829.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 178221.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318180.5472 EKtot = 78203.7832 EPtot = -396384.3303 BOND = 1348.4315 ANGLE = 3677.1974 DIHED = 5342.4554 1-4 NB = 1776.9830 1-4 EEL = 24400.3285 VDWAALS = 52828.9028 EELEC = -485758.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 178222.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318179.0752 EKtot = 78036.9122 EPtot = -396215.9874 BOND = 1334.9983 ANGLE = 3812.2654 DIHED = 5364.5477 1-4 NB = 1798.4876 1-4 EEL = 24289.6491 VDWAALS = 52167.5492 EELEC = -484983.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 178223.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318179.2312 EKtot = 78043.1009 EPtot = -396222.3322 BOND = 1425.3697 ANGLE = 3763.1235 DIHED = 5377.7879 1-4 NB = 1795.1852 1-4 EEL = 24359.0031 VDWAALS = 52131.2284 EELEC = -485074.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 178224.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318180.5893 EKtot = 78144.2143 EPtot = -396324.8037 BOND = 1437.5716 ANGLE = 3679.0522 DIHED = 5351.1471 1-4 NB = 1755.3132 1-4 EEL = 24293.0797 VDWAALS = 52005.5436 EELEC = -484846.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 178225.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318179.9761 EKtot = 77915.0454 EPtot = -396095.0215 BOND = 1386.4452 ANGLE = 3734.8372 DIHED = 5378.0378 1-4 NB = 1786.6270 1-4 EEL = 24351.6497 VDWAALS = 52572.9158 EELEC = -485305.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 178226.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318180.7243 EKtot = 78287.4780 EPtot = -396468.2023 BOND = 1427.7965 ANGLE = 3682.6042 DIHED = 5405.4977 1-4 NB = 1777.9387 1-4 EEL = 24314.4217 VDWAALS = 52925.1256 EELEC = -486001.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 178227.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318180.2884 EKtot = 78076.3259 EPtot = -396256.6143 BOND = 1416.9575 ANGLE = 3697.2020 DIHED = 5435.6170 1-4 NB = 1783.0003 1-4 EEL = 24308.2659 VDWAALS = 52625.0373 EELEC = -485522.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 178228.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.7866 EKtot = 78083.9670 EPtot = -396263.7536 BOND = 1375.7430 ANGLE = 3739.0949 DIHED = 5412.2883 1-4 NB = 1750.8028 1-4 EEL = 24343.2695 VDWAALS = 51991.2023 EELEC = -484876.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 178229.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318181.8370 EKtot = 78319.1711 EPtot = -396501.0082 BOND = 1383.0839 ANGLE = 3747.7288 DIHED = 5352.7248 1-4 NB = 1784.7853 1-4 EEL = 24360.3808 VDWAALS = 52708.2443 EELEC = -485837.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 178230.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318178.8465 EKtot = 77818.2978 EPtot = -395997.1443 BOND = 1432.2241 ANGLE = 3767.7933 DIHED = 5369.8949 1-4 NB = 1777.9387 1-4 EEL = 24385.7563 VDWAALS = 52228.1663 EELEC = -484958.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 178231.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318178.7170 EKtot = 77696.2866 EPtot = -395875.0036 BOND = 1422.7942 ANGLE = 3692.0692 DIHED = 5392.5687 1-4 NB = 1806.5945 1-4 EEL = 24396.8676 VDWAALS = 52543.1255 EELEC = -485129.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 178232.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318179.8863 EKtot = 78297.1756 EPtot = -396477.0619 BOND = 1435.7784 ANGLE = 3780.0189 DIHED = 5386.1971 1-4 NB = 1754.9129 1-4 EEL = 24332.0720 VDWAALS = 52217.0266 EELEC = -485383.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 178233.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318178.4521 EKtot = 77808.7654 EPtot = -395987.2175 BOND = 1414.9942 ANGLE = 3718.1814 DIHED = 5395.5867 1-4 NB = 1781.1025 1-4 EEL = 24355.3317 VDWAALS = 52282.5939 EELEC = -484935.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 178234.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318178.9678 EKtot = 78374.4530 EPtot = -396553.4208 BOND = 1372.6085 ANGLE = 3688.9096 DIHED = 5374.6919 1-4 NB = 1783.5982 1-4 EEL = 24391.9460 VDWAALS = 52483.6207 EELEC = -485648.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 178235.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318179.7475 EKtot = 77970.5678 EPtot = -396150.3153 BOND = 1392.0033 ANGLE = 3768.8196 DIHED = 5416.6090 1-4 NB = 1790.0430 1-4 EEL = 24352.8613 VDWAALS = 52329.4054 EELEC = -485200.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 178236.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318181.0488 EKtot = 78308.7223 EPtot = -396489.7711 BOND = 1368.5855 ANGLE = 3721.1240 DIHED = 5363.4646 1-4 NB = 1790.2608 1-4 EEL = 24345.5655 VDWAALS = 52613.4100 EELEC = -485692.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 178237.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318179.9133 EKtot = 77933.2841 EPtot = -396113.1974 BOND = 1425.5053 ANGLE = 3743.9506 DIHED = 5370.1156 1-4 NB = 1767.9757 1-4 EEL = 24347.1851 VDWAALS = 52312.3832 EELEC = -485080.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 178238.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318179.7029 EKtot = 77983.0751 EPtot = -396162.7780 BOND = 1437.3785 ANGLE = 3731.2709 DIHED = 5371.1962 1-4 NB = 1787.5895 1-4 EEL = 24346.6781 VDWAALS = 52889.0748 EELEC = -485725.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 178239.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318181.4497 EKtot = 78134.0871 EPtot = -396315.5368 BOND = 1404.2862 ANGLE = 3699.8460 DIHED = 5368.9174 1-4 NB = 1790.6207 1-4 EEL = 24385.8871 VDWAALS = 52520.4513 EELEC = -485485.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 178240.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318180.2591 EKtot = 78270.4499 EPtot = -396450.7090 BOND = 1404.1768 ANGLE = 3751.1733 DIHED = 5361.4906 1-4 NB = 1805.8783 1-4 EEL = 24338.7746 VDWAALS = 52198.0932 EELEC = -485310.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 178241.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318180.5300 EKtot = 78104.4173 EPtot = -396284.9473 BOND = 1413.4993 ANGLE = 3707.4949 DIHED = 5393.0770 1-4 NB = 1796.8623 1-4 EEL = 24365.2381 VDWAALS = 51939.2548 EELEC = -484900.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 178242.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318181.6621 EKtot = 78079.8598 EPtot = -396261.5219 BOND = 1411.4688 ANGLE = 3680.3643 DIHED = 5401.3495 1-4 NB = 1797.0394 1-4 EEL = 24480.4842 VDWAALS = 52382.3005 EELEC = -485414.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 178243.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318181.7491 EKtot = 78258.9779 EPtot = -396440.7271 BOND = 1408.6373 ANGLE = 3723.6587 DIHED = 5403.2483 1-4 NB = 1762.6027 1-4 EEL = 24359.9626 VDWAALS = 52330.4859 EELEC = -485429.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 178244.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318179.9413 EKtot = 77979.2233 EPtot = -396159.1646 BOND = 1397.6897 ANGLE = 3756.1651 DIHED = 5386.6418 1-4 NB = 1802.3087 1-4 EEL = 24396.0889 VDWAALS = 51980.8405 EELEC = -484878.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 178245.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318179.7595 EKtot = 77884.4447 EPtot = -396064.2042 BOND = 1437.6731 ANGLE = 3775.4699 DIHED = 5392.5007 1-4 NB = 1767.1483 1-4 EEL = 24304.2078 VDWAALS = 52830.0451 EELEC = -485571.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 178246.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318179.1780 EKtot = 78145.6722 EPtot = -396324.8502 BOND = 1404.5283 ANGLE = 3703.4545 DIHED = 5393.7735 1-4 NB = 1812.1044 1-4 EEL = 24391.8917 VDWAALS = 52073.1448 EELEC = -485103.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 178247.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318178.7844 EKtot = 78074.7923 EPtot = -396253.5767 BOND = 1403.8053 ANGLE = 3762.1752 DIHED = 5405.5623 1-4 NB = 1782.9432 1-4 EEL = 24318.6477 VDWAALS = 52726.4837 EELEC = -485653.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 178248.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318178.2435 EKtot = 77718.1504 EPtot = -395896.3939 BOND = 1411.9873 ANGLE = 3721.6982 DIHED = 5431.0832 1-4 NB = 1797.3164 1-4 EEL = 24381.3528 VDWAALS = 52427.4335 EELEC = -485067.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 178249.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.5910 EKtot = 78125.5399 EPtot = -396306.1308 BOND = 1409.8030 ANGLE = 3670.5239 DIHED = 5403.1180 1-4 NB = 1767.0428 1-4 EEL = 24351.8017 VDWAALS = 52556.6480 EELEC = -485465.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 178250.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318178.7323 EKtot = 78051.4606 EPtot = -396230.1928 BOND = 1464.6682 ANGLE = 3712.3557 DIHED = 5419.4193 1-4 NB = 1753.3119 1-4 EEL = 24353.1770 VDWAALS = 52578.5602 EELEC = -485511.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 178251.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318180.6652 EKtot = 78163.7820 EPtot = -396344.4472 BOND = 1427.2251 ANGLE = 3678.9997 DIHED = 5387.7334 1-4 NB = 1797.5164 1-4 EEL = 24327.7838 VDWAALS = 52797.1241 EELEC = -485760.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 178252.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318179.4253 EKtot = 77883.5728 EPtot = -396062.9981 BOND = 1391.2390 ANGLE = 3705.3690 DIHED = 5382.5505 1-4 NB = 1780.0637 1-4 EEL = 24353.2924 VDWAALS = 52237.1449 EELEC = -484912.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 178253.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318179.9922 EKtot = 78005.5034 EPtot = -396185.4956 BOND = 1387.3489 ANGLE = 3667.9104 DIHED = 5356.6814 1-4 NB = 1785.1450 1-4 EEL = 24391.1871 VDWAALS = 52530.5898 EELEC = -485304.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 178254.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318180.9343 EKtot = 77862.1339 EPtot = -396043.0682 BOND = 1404.9269 ANGLE = 3724.6465 DIHED = 5388.3145 1-4 NB = 1806.4218 1-4 EEL = 24370.5332 VDWAALS = 52682.8939 EELEC = -485420.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 178255.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318180.9706 EKtot = 77933.1074 EPtot = -396114.0780 BOND = 1391.6990 ANGLE = 3666.5025 DIHED = 5385.2687 1-4 NB = 1790.1976 1-4 EEL = 24360.6656 VDWAALS = 52336.6550 EELEC = -485045.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 178256.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318180.3175 EKtot = 77916.1782 EPtot = -396096.4957 BOND = 1371.9661 ANGLE = 3675.4657 DIHED = 5390.1725 1-4 NB = 1783.4486 1-4 EEL = 24364.8314 VDWAALS = 52558.6270 EELEC = -485241.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 178257.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.9030 EKtot = 78207.6267 EPtot = -396388.5297 BOND = 1366.7785 ANGLE = 3707.9147 DIHED = 5368.9562 1-4 NB = 1778.8855 1-4 EEL = 24336.8347 VDWAALS = 52370.0070 EELEC = -485317.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 178258.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318180.3358 EKtot = 77939.3436 EPtot = -396119.6793 BOND = 1395.5950 ANGLE = 3729.9025 DIHED = 5390.0570 1-4 NB = 1803.4880 1-4 EEL = 24335.2812 VDWAALS = 52420.8619 EELEC = -485194.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 178259.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318181.4482 EKtot = 77987.2022 EPtot = -396168.6504 BOND = 1390.0723 ANGLE = 3636.3428 DIHED = 5358.5430 1-4 NB = 1823.8102 1-4 EEL = 24338.7224 VDWAALS = 52651.3180 EELEC = -485367.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 178260.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.4951 EKtot = 78259.5247 EPtot = -396439.0198 BOND = 1438.2968 ANGLE = 3751.0290 DIHED = 5357.5359 1-4 NB = 1781.3176 1-4 EEL = 24288.3990 VDWAALS = 52701.9682 EELEC = -485757.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 178261.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318181.3885 EKtot = 78201.0395 EPtot = -396382.4279 BOND = 1392.0305 ANGLE = 3667.9872 DIHED = 5384.0677 1-4 NB = 1769.3481 1-4 EEL = 24333.2014 VDWAALS = 52311.6240 EELEC = -485240.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 178262.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318179.7563 EKtot = 78276.2881 EPtot = -396456.0444 BOND = 1442.7230 ANGLE = 3696.5123 DIHED = 5434.9635 1-4 NB = 1792.7656 1-4 EEL = 24358.9911 VDWAALS = 52049.0785 EELEC = -485231.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 178263.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.1333 EKtot = 78125.0846 EPtot = -396305.2179 BOND = 1396.9395 ANGLE = 3683.7205 DIHED = 5406.0943 1-4 NB = 1761.2216 1-4 EEL = 24302.8758 VDWAALS = 52715.0715 EELEC = -485571.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 178264.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318179.0792 EKtot = 78222.4330 EPtot = -396401.5122 BOND = 1413.8226 ANGLE = 3714.6471 DIHED = 5423.1722 1-4 NB = 1791.0236 1-4 EEL = 24350.6294 VDWAALS = 52715.4554 EELEC = -485810.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 178265.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318178.9348 EKtot = 78149.8962 EPtot = -396328.8311 BOND = 1440.0068 ANGLE = 3712.1216 DIHED = 5399.5632 1-4 NB = 1790.7991 1-4 EEL = 24246.2341 VDWAALS = 51823.1559 EELEC = -484740.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 178266.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318179.8358 EKtot = 78193.5154 EPtot = -396373.3512 BOND = 1416.8588 ANGLE = 3685.0807 DIHED = 5383.8598 1-4 NB = 1782.8056 1-4 EEL = 24338.5755 VDWAALS = 52344.6546 EELEC = -485325.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 178267.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318179.8950 EKtot = 78017.5325 EPtot = -396197.4276 BOND = 1414.4348 ANGLE = 3640.2659 DIHED = 5413.9197 1-4 NB = 1814.7536 1-4 EEL = 24439.7003 VDWAALS = 52356.3920 EELEC = -485276.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 178268.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318178.9926 EKtot = 78027.2500 EPtot = -396206.2426 BOND = 1418.6996 ANGLE = 3620.4105 DIHED = 5373.0865 1-4 NB = 1788.4701 1-4 EEL = 24356.0189 VDWAALS = 52930.9504 EELEC = -485693.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 178269.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318180.6082 EKtot = 78332.6872 EPtot = -396513.2954 BOND = 1430.8334 ANGLE = 3619.8732 DIHED = 5402.0608 1-4 NB = 1747.2456 1-4 EEL = 24341.1488 VDWAALS = 52457.9810 EELEC = -485512.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 178270.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318178.6266 EKtot = 77926.7706 EPtot = -396105.3972 BOND = 1399.9059 ANGLE = 3704.1516 DIHED = 5419.5831 1-4 NB = 1777.3753 1-4 EEL = 24353.9779 VDWAALS = 51833.9373 EELEC = -484594.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 178271.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318180.0054 EKtot = 78059.2677 EPtot = -396239.2731 BOND = 1427.0653 ANGLE = 3674.5176 DIHED = 5402.8533 1-4 NB = 1811.3990 1-4 EEL = 24289.2205 VDWAALS = 52807.2561 EELEC = -485651.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 178272.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318181.1103 EKtot = 78426.2402 EPtot = -396607.3506 BOND = 1365.7302 ANGLE = 3728.2626 DIHED = 5423.8076 1-4 NB = 1784.6161 1-4 EEL = 24303.8596 VDWAALS = 52410.5385 EELEC = -485624.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 178273.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318179.9092 EKtot = 78205.5258 EPtot = -396385.4350 BOND = 1384.3294 ANGLE = 3751.8128 DIHED = 5451.7683 1-4 NB = 1780.2856 1-4 EEL = 24381.3809 VDWAALS = 52679.1703 EELEC = -485814.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 178274.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318181.2455 EKtot = 78242.2141 EPtot = -396423.4596 BOND = 1409.3968 ANGLE = 3753.1919 DIHED = 5373.9233 1-4 NB = 1814.2152 1-4 EEL = 24336.1738 VDWAALS = 52563.8634 EELEC = -485674.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 178275.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318180.8568 EKtot = 77973.2399 EPtot = -396154.0967 BOND = 1407.8693 ANGLE = 3697.6285 DIHED = 5430.6338 1-4 NB = 1800.7990 1-4 EEL = 24272.0911 VDWAALS = 52622.1267 EELEC = -485385.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 178276.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318181.7840 EKtot = 78425.8206 EPtot = -396607.6046 BOND = 1380.6604 ANGLE = 3607.5293 DIHED = 5404.8605 1-4 NB = 1782.2973 1-4 EEL = 24351.4405 VDWAALS = 52046.5415 EELEC = -485180.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 178277.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318180.4009 EKtot = 78164.8630 EPtot = -396345.2639 BOND = 1367.6151 ANGLE = 3639.3630 DIHED = 5400.5703 1-4 NB = 1795.2070 1-4 EEL = 24375.3991 VDWAALS = 52605.8745 EELEC = -485529.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 178278.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.2422 EKtot = 78127.6731 EPtot = -396306.9152 BOND = 1340.3855 ANGLE = 3731.5163 DIHED = 5411.3631 1-4 NB = 1809.2809 1-4 EEL = 24363.3879 VDWAALS = 52576.9974 EELEC = -485539.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 178279.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.9460 EKtot = 78260.8783 EPtot = -396440.8243 BOND = 1367.8848 ANGLE = 3669.9977 DIHED = 5348.2125 1-4 NB = 1759.8723 1-4 EEL = 24352.9859 VDWAALS = 52517.3105 EELEC = -485457.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 178280.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318180.5806 EKtot = 78233.5960 EPtot = -396414.1766 BOND = 1440.9982 ANGLE = 3669.2397 DIHED = 5424.3712 1-4 NB = 1760.8443 1-4 EEL = 24327.2987 VDWAALS = 52151.4798 EELEC = -485188.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 178281.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318179.1435 EKtot = 78058.3278 EPtot = -396237.4713 BOND = 1387.2537 ANGLE = 3742.9535 DIHED = 5378.5389 1-4 NB = 1769.9164 1-4 EEL = 24329.5291 VDWAALS = 52558.4429 EELEC = -485404.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6138E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 178282.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318179.4560 EKtot = 77989.5401 EPtot = -396168.9961 BOND = 1385.2508 ANGLE = 3679.2654 DIHED = 5393.4291 1-4 NB = 1782.8440 1-4 EEL = 24312.8834 VDWAALS = 52167.6521 EELEC = -484890.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 178283.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318179.6833 EKtot = 78231.4456 EPtot = -396411.1289 BOND = 1384.5956 ANGLE = 3688.7166 DIHED = 5376.1379 1-4 NB = 1780.7530 1-4 EEL = 24361.3796 VDWAALS = 52418.7920 EELEC = -485421.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 178284.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -318179.3219 EKtot = 77605.0806 EPtot = -395784.4025 BOND = 1330.2368 ANGLE = 3725.2699 DIHED = 5379.0340 1-4 NB = 1793.9602 1-4 EEL = 24412.3346 VDWAALS = 52520.2816 EELEC = -484945.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 178285.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318179.1574 EKtot = 77948.1618 EPtot = -396127.3191 BOND = 1350.0365 ANGLE = 3664.1871 DIHED = 5401.0348 1-4 NB = 1808.0926 1-4 EEL = 24352.0374 VDWAALS = 52218.6256 EELEC = -484921.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 178286.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318180.4807 EKtot = 78204.4053 EPtot = -396384.8859 BOND = 1381.6060 ANGLE = 3628.2122 DIHED = 5373.7417 1-4 NB = 1794.8888 1-4 EEL = 24374.2298 VDWAALS = 52411.3162 EELEC = -485348.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 178287.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.5892 EKtot = 78101.6990 EPtot = -396282.2882 BOND = 1370.4274 ANGLE = 3725.5092 DIHED = 5363.2900 1-4 NB = 1807.5959 1-4 EEL = 24329.4618 VDWAALS = 52864.6135 EELEC = -485743.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 178288.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318179.0586 EKtot = 78155.1401 EPtot = -396334.1987 BOND = 1412.9458 ANGLE = 3710.5766 DIHED = 5375.4983 1-4 NB = 1764.9136 1-4 EEL = 24341.3405 VDWAALS = 52640.5654 EELEC = -485580.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 178289.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318179.2891 EKtot = 77966.1435 EPtot = -396145.4326 BOND = 1449.5846 ANGLE = 3658.5727 DIHED = 5412.1007 1-4 NB = 1775.7004 1-4 EEL = 24266.3369 VDWAALS = 52860.1756 EELEC = -485567.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 178290.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318179.3908 EKtot = 78028.0488 EPtot = -396207.4396 BOND = 1367.9192 ANGLE = 3670.0388 DIHED = 5364.4515 1-4 NB = 1787.2725 1-4 EEL = 24366.5508 VDWAALS = 52477.5155 EELEC = -485241.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 178291.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318180.7318 EKtot = 78380.1057 EPtot = -396560.8375 BOND = 1414.5412 ANGLE = 3656.1697 DIHED = 5349.7017 1-4 NB = 1797.4321 1-4 EEL = 24332.1872 VDWAALS = 53029.8394 EELEC = -486140.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 178292.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318179.8341 EKtot = 77802.0349 EPtot = -395981.8690 BOND = 1382.3068 ANGLE = 3682.0352 DIHED = 5390.8484 1-4 NB = 1782.5174 1-4 EEL = 24309.7428 VDWAALS = 52637.7556 EELEC = -485167.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 178293.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318179.4722 EKtot = 77940.3716 EPtot = -396119.8437 BOND = 1364.0386 ANGLE = 3673.4430 DIHED = 5416.4683 1-4 NB = 1790.2209 1-4 EEL = 24371.2856 VDWAALS = 52316.3839 EELEC = -485051.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 178294.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318180.5339 EKtot = 78325.9877 EPtot = -396506.5216 BOND = 1380.9960 ANGLE = 3559.1479 DIHED = 5346.1642 1-4 NB = 1797.7202 1-4 EEL = 24386.1165 VDWAALS = 52721.4049 EELEC = -485698.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 178295.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318180.4222 EKtot = 78132.8432 EPtot = -396313.2654 BOND = 1367.8504 ANGLE = 3643.2905 DIHED = 5394.3247 1-4 NB = 1793.6764 1-4 EEL = 24342.8100 VDWAALS = 51984.0835 EELEC = -484839.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 178296.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318179.2120 EKtot = 77877.4441 EPtot = -396056.6561 BOND = 1381.4221 ANGLE = 3663.1301 DIHED = 5392.4840 1-4 NB = 1798.4287 1-4 EEL = 24421.9786 VDWAALS = 52397.2612 EELEC = -485111.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 178297.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318179.1532 EKtot = 78261.9616 EPtot = -396441.1148 BOND = 1422.2609 ANGLE = 3659.2570 DIHED = 5399.9688 1-4 NB = 1785.2239 1-4 EEL = 24321.7651 VDWAALS = 52115.4825 EELEC = -485145.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 178298.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318179.2713 EKtot = 78013.5726 EPtot = -396192.8440 BOND = 1383.4148 ANGLE = 3672.0221 DIHED = 5377.9069 1-4 NB = 1763.5117 1-4 EEL = 24343.7681 VDWAALS = 52912.0907 EELEC = -485645.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 178299.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.1733 EKtot = 78100.2309 EPtot = -396279.4042 BOND = 1429.9047 ANGLE = 3654.7433 DIHED = 5393.2246 1-4 NB = 1803.2381 1-4 EEL = 24321.8229 VDWAALS = 52864.2964 EELEC = -485746.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 178300.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318181.6909 EKtot = 78218.4127 EPtot = -396400.1036 BOND = 1399.8011 ANGLE = 3666.6849 DIHED = 5377.8328 1-4 NB = 1772.2689 1-4 EEL = 24295.2327 VDWAALS = 52689.0256 EELEC = -485600.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 178301.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318178.9895 EKtot = 78118.1203 EPtot = -396297.1099 BOND = 1358.2847 ANGLE = 3734.1232 DIHED = 5357.4038 1-4 NB = 1785.8761 1-4 EEL = 24301.0884 VDWAALS = 52144.7438 EELEC = -484978.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 178302.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318180.5233 EKtot = 78196.9497 EPtot = -396377.4730 BOND = 1445.5495 ANGLE = 3628.6325 DIHED = 5385.0076 1-4 NB = 1804.9469 1-4 EEL = 24364.3018 VDWAALS = 52022.4019 EELEC = -485028.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 178303.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318180.7189 EKtot = 78225.8167 EPtot = -396406.5356 BOND = 1420.1409 ANGLE = 3714.7758 DIHED = 5404.2847 1-4 NB = 1794.0949 1-4 EEL = 24350.1081 VDWAALS = 52512.3610 EELEC = -485602.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 178304.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318180.1842 EKtot = 78109.8227 EPtot = -396290.0069 BOND = 1437.4436 ANGLE = 3680.6220 DIHED = 5361.4955 1-4 NB = 1770.1548 1-4 EEL = 24353.3270 VDWAALS = 52189.7960 EELEC = -485082.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 178305.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318181.2685 EKtot = 78153.0208 EPtot = -396334.2894 BOND = 1317.1317 ANGLE = 3644.5353 DIHED = 5410.3533 1-4 NB = 1794.1395 1-4 EEL = 24307.4613 VDWAALS = 52484.4440 EELEC = -485292.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 178306.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318180.0249 EKtot = 78325.3673 EPtot = -396505.3922 BOND = 1332.4788 ANGLE = 3571.4036 DIHED = 5401.7756 1-4 NB = 1808.2320 1-4 EEL = 24396.8223 VDWAALS = 52131.0659 EELEC = -485147.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 178307.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318179.5934 EKtot = 77946.7273 EPtot = -396126.3206 BOND = 1392.4285 ANGLE = 3666.5338 DIHED = 5385.4973 1-4 NB = 1804.5237 1-4 EEL = 24347.1507 VDWAALS = 52439.3508 EELEC = -485161.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 178308.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318178.6268 EKtot = 77864.3088 EPtot = -396042.9355 BOND = 1385.2902 ANGLE = 3672.7281 DIHED = 5401.0427 1-4 NB = 1802.8134 1-4 EEL = 24383.5657 VDWAALS = 52546.5527 EELEC = -485234.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3711E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 178309.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318179.5829 EKtot = 78054.5475 EPtot = -396234.1304 BOND = 1349.1474 ANGLE = 3742.8805 DIHED = 5366.5994 1-4 NB = 1804.9425 1-4 EEL = 24412.5196 VDWAALS = 52260.5056 EELEC = -485170.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 178310.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318179.2055 EKtot = 78331.7682 EPtot = -396510.9737 BOND = 1442.0155 ANGLE = 3706.6453 DIHED = 5406.6685 1-4 NB = 1790.9523 1-4 EEL = 24381.9274 VDWAALS = 52623.5672 EELEC = -485862.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 178311.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318179.3220 EKtot = 77854.0408 EPtot = -396033.3628 BOND = 1405.4844 ANGLE = 3695.3722 DIHED = 5410.9033 1-4 NB = 1766.9086 1-4 EEL = 24395.3433 VDWAALS = 52438.1947 EELEC = -485145.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 178312.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318180.4910 EKtot = 78262.5252 EPtot = -396443.0161 BOND = 1416.8629 ANGLE = 3613.2383 DIHED = 5377.4545 1-4 NB = 1788.0883 1-4 EEL = 24331.7215 VDWAALS = 52367.3732 EELEC = -485337.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 178313.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318181.4494 EKtot = 78242.9467 EPtot = -396424.3961 BOND = 1388.0831 ANGLE = 3675.1000 DIHED = 5390.9599 1-4 NB = 1801.6258 1-4 EEL = 24419.7816 VDWAALS = 52301.0879 EELEC = -485401.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 178314.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318180.8880 EKtot = 78251.8815 EPtot = -396432.7696 BOND = 1343.4046 ANGLE = 3688.6853 DIHED = 5376.8251 1-4 NB = 1791.9663 1-4 EEL = 24382.7227 VDWAALS = 52655.4342 EELEC = -485671.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 178315.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318180.0190 EKtot = 78291.3029 EPtot = -396471.3219 BOND = 1428.7883 ANGLE = 3675.5061 DIHED = 5384.6286 1-4 NB = 1776.2309 1-4 EEL = 24339.1644 VDWAALS = 52004.2996 EELEC = -485079.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 178316.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318180.6007 EKtot = 78338.8975 EPtot = -396519.4981 BOND = 1387.9464 ANGLE = 3741.6553 DIHED = 5405.9896 1-4 NB = 1794.7132 1-4 EEL = 24377.6856 VDWAALS = 52790.1543 EELEC = -486017.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 178317.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318179.5847 EKtot = 78057.1842 EPtot = -396236.7689 BOND = 1400.6214 ANGLE = 3697.2616 DIHED = 5375.1257 1-4 NB = 1794.7795 1-4 EEL = 24341.4187 VDWAALS = 52705.4517 EELEC = -485551.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 178318.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318178.0743 EKtot = 77921.5187 EPtot = -396099.5931 BOND = 1408.3768 ANGLE = 3656.1153 DIHED = 5387.8302 1-4 NB = 1782.2350 1-4 EEL = 24372.6817 VDWAALS = 52391.1909 EELEC = -485098.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 178319.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318181.2716 EKtot = 78216.4478 EPtot = -396397.7193 BOND = 1400.9371 ANGLE = 3673.3664 DIHED = 5406.6660 1-4 NB = 1770.6364 1-4 EEL = 24375.1380 VDWAALS = 52494.1352 EELEC = -485518.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 178320.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318181.1961 EKtot = 78015.1797 EPtot = -396196.3758 BOND = 1396.6937 ANGLE = 3662.2774 DIHED = 5378.1263 1-4 NB = 1819.4713 1-4 EEL = 24386.2686 VDWAALS = 51706.6746 EELEC = -484545.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 178321.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318180.3939 EKtot = 78254.8242 EPtot = -396435.2180 BOND = 1406.4774 ANGLE = 3672.6920 DIHED = 5369.3472 1-4 NB = 1779.9136 1-4 EEL = 24382.4102 VDWAALS = 52864.5173 EELEC = -485910.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 178322.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318179.5462 EKtot = 77965.2706 EPtot = -396144.8168 BOND = 1378.0116 ANGLE = 3793.4071 DIHED = 5339.9074 1-4 NB = 1794.1622 1-4 EEL = 24382.5655 VDWAALS = 52028.2519 EELEC = -484861.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 178323.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318179.9212 EKtot = 78189.7439 EPtot = -396369.6650 BOND = 1387.6621 ANGLE = 3738.1739 DIHED = 5432.8258 1-4 NB = 1767.8845 1-4 EEL = 24269.6029 VDWAALS = 51840.7636 EELEC = -484806.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 178324.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318179.9218 EKtot = 78153.1283 EPtot = -396333.0501 BOND = 1380.1319 ANGLE = 3728.1459 DIHED = 5381.3118 1-4 NB = 1783.3741 1-4 EEL = 24308.9575 VDWAALS = 52599.0631 EELEC = -485514.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 178325.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318180.4813 EKtot = 77837.2942 EPtot = -396017.7754 BOND = 1400.0201 ANGLE = 3737.9234 DIHED = 5447.3277 1-4 NB = 1792.3991 1-4 EEL = 24308.8092 VDWAALS = 52020.7455 EELEC = -484725.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 178326.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318180.2108 EKtot = 78041.7062 EPtot = -396221.9171 BOND = 1393.1969 ANGLE = 3713.7531 DIHED = 5390.5786 1-4 NB = 1833.1352 1-4 EEL = 24336.3786 VDWAALS = 52775.8241 EELEC = -485664.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 178327.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318179.1234 EKtot = 78111.4298 EPtot = -396290.5531 BOND = 1463.7941 ANGLE = 3729.5358 DIHED = 5401.5214 1-4 NB = 1806.4700 1-4 EEL = 24368.3994 VDWAALS = 52858.2663 EELEC = -485918.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 178328.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -318182.4373 EKtot = 78685.5481 EPtot = -396867.9854 BOND = 1434.8053 ANGLE = 3643.1488 DIHED = 5384.6131 1-4 NB = 1794.3416 1-4 EEL = 24386.0963 VDWAALS = 52401.5134 EELEC = -485912.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 178329.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.1917 EKtot = 78100.0655 EPtot = -396279.2572 BOND = 1391.2292 ANGLE = 3714.9246 DIHED = 5415.0277 1-4 NB = 1737.3174 1-4 EEL = 24350.2119 VDWAALS = 52580.9342 EELEC = -485468.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 178330.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318179.1053 EKtot = 78086.4105 EPtot = -396265.5158 BOND = 1354.2046 ANGLE = 3759.1111 DIHED = 5380.9058 1-4 NB = 1809.8342 1-4 EEL = 24418.4543 VDWAALS = 52736.7354 EELEC = -485724.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 178331.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318180.1558 EKtot = 78212.1781 EPtot = -396392.3338 BOND = 1377.3132 ANGLE = 3677.7781 DIHED = 5414.7449 1-4 NB = 1803.5221 1-4 EEL = 24388.3542 VDWAALS = 52667.3777 EELEC = -485721.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 178332.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318178.8209 EKtot = 77978.8808 EPtot = -396157.7017 BOND = 1413.9807 ANGLE = 3722.3581 DIHED = 5373.4047 1-4 NB = 1777.5959 1-4 EEL = 24309.7212 VDWAALS = 52376.1104 EELEC = -485130.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 178333.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318179.7350 EKtot = 78254.5451 EPtot = -396434.2801 BOND = 1369.1709 ANGLE = 3763.4056 DIHED = 5421.2389 1-4 NB = 1821.1667 1-4 EEL = 24379.7315 VDWAALS = 52779.4338 EELEC = -485968.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 178334.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318178.3096 EKtot = 78036.9728 EPtot = -396215.2824 BOND = 1448.2176 ANGLE = 3712.6117 DIHED = 5363.6546 1-4 NB = 1767.3869 1-4 EEL = 24262.0332 VDWAALS = 51575.6597 EELEC = -484344.8460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 178335.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318181.8724 EKtot = 78143.6998 EPtot = -396325.5722 BOND = 1421.5687 ANGLE = 3729.6830 DIHED = 5386.3980 1-4 NB = 1784.9272 1-4 EEL = 24306.3165 VDWAALS = 52358.5188 EELEC = -485312.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 178336.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318180.9349 EKtot = 77954.2870 EPtot = -396135.2219 BOND = 1455.5776 ANGLE = 3709.0535 DIHED = 5370.5835 1-4 NB = 1790.5109 1-4 EEL = 24362.2784 VDWAALS = 52807.1369 EELEC = -485630.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 178337.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318182.1362 EKtot = 78209.3465 EPtot = -396391.4827 BOND = 1431.5174 ANGLE = 3714.9556 DIHED = 5376.1345 1-4 NB = 1777.6710 1-4 EEL = 24297.4768 VDWAALS = 52845.7764 EELEC = -485835.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 178338.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318178.4884 EKtot = 77884.9715 EPtot = -396063.4599 BOND = 1417.6409 ANGLE = 3704.9564 DIHED = 5365.9553 1-4 NB = 1790.3071 1-4 EEL = 24358.4134 VDWAALS = 52542.8301 EELEC = -485243.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 178339.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318178.5975 EKtot = 78142.8288 EPtot = -396321.4262 BOND = 1402.1758 ANGLE = 3733.7474 DIHED = 5371.5675 1-4 NB = 1788.0746 1-4 EEL = 24312.5208 VDWAALS = 52360.1186 EELEC = -485289.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 178340.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318179.4007 EKtot = 77963.1655 EPtot = -396142.5662 BOND = 1372.2860 ANGLE = 3752.2227 DIHED = 5400.4918 1-4 NB = 1759.1962 1-4 EEL = 24338.7002 VDWAALS = 52288.4126 EELEC = -485053.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 178341.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318179.9158 EKtot = 78142.4460 EPtot = -396322.3618 BOND = 1432.3592 ANGLE = 3689.8524 DIHED = 5383.1425 1-4 NB = 1795.0688 1-4 EEL = 24384.4725 VDWAALS = 52407.4671 EELEC = -485414.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 178342.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318178.4606 EKtot = 77812.0779 EPtot = -395990.5385 BOND = 1422.6443 ANGLE = 3765.0170 DIHED = 5408.9953 1-4 NB = 1753.6447 1-4 EEL = 24319.7269 VDWAALS = 52452.9774 EELEC = -485113.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 178343.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318180.3549 EKtot = 78170.1787 EPtot = -396350.5336 BOND = 1366.3977 ANGLE = 3716.8318 DIHED = 5351.8091 1-4 NB = 1824.8950 1-4 EEL = 24335.7508 VDWAALS = 51947.1315 EELEC = -484893.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 178344.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318180.1358 EKtot = 78108.8428 EPtot = -396288.9786 BOND = 1380.1997 ANGLE = 3738.9608 DIHED = 5399.9786 1-4 NB = 1768.4915 1-4 EEL = 24357.7150 VDWAALS = 52428.7085 EELEC = -485363.0327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7387E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 178345.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318179.2738 EKtot = 78210.5089 EPtot = -396389.7827 BOND = 1329.2394 ANGLE = 3748.7171 DIHED = 5390.6694 1-4 NB = 1792.8060 1-4 EEL = 24373.5315 VDWAALS = 52825.2472 EELEC = -485849.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 178346.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318179.2156 EKtot = 77907.4969 EPtot = -396086.7125 BOND = 1386.9748 ANGLE = 3697.0740 DIHED = 5386.1141 1-4 NB = 1810.5152 1-4 EEL = 24390.3605 VDWAALS = 52232.0746 EELEC = -484989.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 178347.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318179.3198 EKtot = 78007.2460 EPtot = -396186.5659 BOND = 1385.6469 ANGLE = 3674.6899 DIHED = 5393.6529 1-4 NB = 1762.9046 1-4 EEL = 24333.3875 VDWAALS = 52307.6861 EELEC = -485044.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 178348.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318178.8575 EKtot = 77978.6667 EPtot = -396157.5243 BOND = 1383.4964 ANGLE = 3742.9153 DIHED = 5397.9197 1-4 NB = 1764.1779 1-4 EEL = 24282.1094 VDWAALS = 52939.6760 EELEC = -485667.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 178349.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318179.2648 EKtot = 77924.4639 EPtot = -396103.7286 BOND = 1368.2012 ANGLE = 3686.4693 DIHED = 5373.5344 1-4 NB = 1785.2306 1-4 EEL = 24294.9671 VDWAALS = 52348.7866 EELEC = -484960.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 178350.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318177.6856 EKtot = 78004.8961 EPtot = -396182.5816 BOND = 1391.3962 ANGLE = 3719.4991 DIHED = 5355.3809 1-4 NB = 1790.4338 1-4 EEL = 24357.7745 VDWAALS = 52163.3499 EELEC = -484960.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 178351.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318179.6939 EKtot = 78041.9457 EPtot = -396221.6396 BOND = 1388.6122 ANGLE = 3733.0102 DIHED = 5370.6507 1-4 NB = 1782.1803 1-4 EEL = 24323.1938 VDWAALS = 52314.6701 EELEC = -485133.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 178352.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318180.1413 EKtot = 78292.1287 EPtot = -396472.2700 BOND = 1422.3942 ANGLE = 3692.0804 DIHED = 5366.4054 1-4 NB = 1784.0250 1-4 EEL = 24317.9389 VDWAALS = 52281.9954 EELEC = -485337.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 178353.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318178.7895 EKtot = 78434.9355 EPtot = -396613.7250 BOND = 1419.8928 ANGLE = 3705.0231 DIHED = 5403.9712 1-4 NB = 1795.5323 1-4 EEL = 24343.6765 VDWAALS = 52633.7988 EELEC = -485915.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 178354.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.5867 EKtot = 78102.5078 EPtot = -396283.0945 BOND = 1367.5840 ANGLE = 3741.8012 DIHED = 5380.4527 1-4 NB = 1770.2322 1-4 EEL = 24308.1179 VDWAALS = 52689.9282 EELEC = -485541.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 178355.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318179.5815 EKtot = 78315.9972 EPtot = -396495.5787 BOND = 1403.2788 ANGLE = 3704.3009 DIHED = 5414.7282 1-4 NB = 1796.8286 1-4 EEL = 24283.6380 VDWAALS = 52409.0199 EELEC = -485507.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 178356.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318177.5820 EKtot = 77874.3835 EPtot = -396051.9655 BOND = 1390.8707 ANGLE = 3696.2950 DIHED = 5354.6476 1-4 NB = 1785.3712 1-4 EEL = 24329.0188 VDWAALS = 52784.3602 EELEC = -485392.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 178357.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318180.8832 EKtot = 78183.0966 EPtot = -396363.9798 BOND = 1394.0952 ANGLE = 3722.3682 DIHED = 5386.9161 1-4 NB = 1787.0406 1-4 EEL = 24337.7083 VDWAALS = 52429.7798 EELEC = -485421.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 178358.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318181.2825 EKtot = 78598.5418 EPtot = -396779.8244 BOND = 1385.7076 ANGLE = 3741.7904 DIHED = 5394.7229 1-4 NB = 1777.4791 1-4 EEL = 24318.4928 VDWAALS = 53112.7895 EELEC = -486510.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 178359.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318178.2527 EKtot = 78177.3148 EPtot = -396355.5675 BOND = 1438.5254 ANGLE = 3713.6240 DIHED = 5421.9664 1-4 NB = 1765.6083 1-4 EEL = 24294.0177 VDWAALS = 52577.8918 EELEC = -485567.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 178360.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318180.4719 EKtot = 78171.4361 EPtot = -396351.9080 BOND = 1422.2199 ANGLE = 3647.0342 DIHED = 5366.1699 1-4 NB = 1829.3661 1-4 EEL = 24329.0674 VDWAALS = 52483.3760 EELEC = -485429.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 178361.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318179.7082 EKtot = 78081.5104 EPtot = -396261.2186 BOND = 1345.6350 ANGLE = 3650.6924 DIHED = 5390.0268 1-4 NB = 1824.1525 1-4 EEL = 24342.9190 VDWAALS = 52480.9788 EELEC = -485295.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 178362.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318181.7847 EKtot = 77949.8143 EPtot = -396131.5990 BOND = 1395.0604 ANGLE = 3711.1157 DIHED = 5388.3278 1-4 NB = 1777.4270 1-4 EEL = 24312.7073 VDWAALS = 52618.6922 EELEC = -485334.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 178363.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318179.7013 EKtot = 78147.9363 EPtot = -396327.6375 BOND = 1387.6133 ANGLE = 3682.5665 DIHED = 5405.6578 1-4 NB = 1795.7959 1-4 EEL = 24320.5022 VDWAALS = 52539.6502 EELEC = -485459.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 178364.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318180.2675 EKtot = 78307.3268 EPtot = -396487.5944 BOND = 1361.4391 ANGLE = 3669.7049 DIHED = 5389.5074 1-4 NB = 1835.3756 1-4 EEL = 24389.4664 VDWAALS = 52361.8589 EELEC = -485494.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 178365.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318178.0913 EKtot = 78304.1506 EPtot = -396482.2419 BOND = 1430.8141 ANGLE = 3703.9551 DIHED = 5425.7602 1-4 NB = 1777.1522 1-4 EEL = 24298.5793 VDWAALS = 52385.2559 EELEC = -485503.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 178366.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318178.9376 EKtot = 77916.1143 EPtot = -396095.0519 BOND = 1385.7782 ANGLE = 3647.8328 DIHED = 5430.9904 1-4 NB = 1785.9747 1-4 EEL = 24333.9893 VDWAALS = 53122.8939 EELEC = -485802.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 178367.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318180.4782 EKtot = 78047.9059 EPtot = -396228.3841 BOND = 1356.3045 ANGLE = 3683.9213 DIHED = 5415.9927 1-4 NB = 1799.3964 1-4 EEL = 24368.1514 VDWAALS = 52583.9301 EELEC = -485436.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 178368.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318179.8293 EKtot = 78022.9483 EPtot = -396202.7776 BOND = 1401.0809 ANGLE = 3652.7951 DIHED = 5389.3705 1-4 NB = 1783.1336 1-4 EEL = 24318.5891 VDWAALS = 52469.1520 EELEC = -485216.8988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 178369.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318181.0767 EKtot = 78065.0338 EPtot = -396246.1105 BOND = 1379.3339 ANGLE = 3685.9722 DIHED = 5403.1182 1-4 NB = 1809.5144 1-4 EEL = 24344.2133 VDWAALS = 52241.8032 EELEC = -485110.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 178370.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318178.5790 EKtot = 78058.2349 EPtot = -396236.8139 BOND = 1399.2080 ANGLE = 3660.4313 DIHED = 5367.6876 1-4 NB = 1794.3610 1-4 EEL = 24329.4700 VDWAALS = 52505.6909 EELEC = -485293.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 178371.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318178.9645 EKtot = 77952.2196 EPtot = -396131.1841 BOND = 1398.5443 ANGLE = 3753.4566 DIHED = 5378.9127 1-4 NB = 1782.0035 1-4 EEL = 24304.4994 VDWAALS = 52786.5968 EELEC = -485535.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 178372.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318178.7702 EKtot = 77775.7858 EPtot = -395954.5561 BOND = 1432.9638 ANGLE = 3758.1492 DIHED = 5396.9405 1-4 NB = 1772.6283 1-4 EEL = 24331.0806 VDWAALS = 52314.2369 EELEC = -484960.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 178373.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318179.5870 EKtot = 77879.1532 EPtot = -396058.7402 BOND = 1410.0379 ANGLE = 3733.9088 DIHED = 5354.1048 1-4 NB = 1800.1886 1-4 EEL = 24317.3784 VDWAALS = 52997.5069 EELEC = -485671.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 178374.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318179.9974 EKtot = 78155.7408 EPtot = -396335.7382 BOND = 1406.8505 ANGLE = 3640.3686 DIHED = 5351.9679 1-4 NB = 1794.9075 1-4 EEL = 24338.7983 VDWAALS = 52656.0573 EELEC = -485524.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 178375.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.9090 EKtot = 78261.0934 EPtot = -396441.0025 BOND = 1408.7068 ANGLE = 3683.8226 DIHED = 5343.7250 1-4 NB = 1785.8044 1-4 EEL = 24355.4945 VDWAALS = 52801.3788 EELEC = -485819.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 178376.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318178.6762 EKtot = 78170.5696 EPtot = -396349.2458 BOND = 1396.2303 ANGLE = 3720.1773 DIHED = 5390.0061 1-4 NB = 1765.2865 1-4 EEL = 24303.1074 VDWAALS = 52722.1005 EELEC = -485646.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 178377.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318179.4112 EKtot = 77927.5842 EPtot = -396106.9954 BOND = 1395.7895 ANGLE = 3698.7246 DIHED = 5440.8966 1-4 NB = 1757.8621 1-4 EEL = 24283.8105 VDWAALS = 52256.0228 EELEC = -484940.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 178378.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318179.0596 EKtot = 78087.9805 EPtot = -396267.0401 BOND = 1445.1177 ANGLE = 3747.4584 DIHED = 5406.2253 1-4 NB = 1753.7364 1-4 EEL = 24224.5830 VDWAALS = 52811.0881 EELEC = -485655.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 178379.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318179.3398 EKtot = 78266.6832 EPtot = -396446.0231 BOND = 1371.9308 ANGLE = 3667.9229 DIHED = 5351.6331 1-4 NB = 1791.3907 1-4 EEL = 24381.5651 VDWAALS = 52630.2924 EELEC = -485640.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 178380.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.9842 EKtot = 78139.9942 EPtot = -396319.9784 BOND = 1409.2834 ANGLE = 3626.8943 DIHED = 5419.3741 1-4 NB = 1780.9954 1-4 EEL = 24339.9488 VDWAALS = 52268.1012 EELEC = -485164.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 178381.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318179.7181 EKtot = 78071.1802 EPtot = -396250.8983 BOND = 1421.7918 ANGLE = 3686.1019 DIHED = 5421.7536 1-4 NB = 1776.2217 1-4 EEL = 24274.9612 VDWAALS = 52570.9576 EELEC = -485402.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 178382.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318179.8690 EKtot = 78038.2802 EPtot = -396218.1492 BOND = 1430.2822 ANGLE = 3714.8907 DIHED = 5384.3621 1-4 NB = 1769.0846 1-4 EEL = 24320.5781 VDWAALS = 52721.6542 EELEC = -485559.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 178383.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318178.4622 EKtot = 78142.8175 EPtot = -396321.2797 BOND = 1446.0201 ANGLE = 3687.8886 DIHED = 5410.6314 1-4 NB = 1791.6950 1-4 EEL = 24352.0801 VDWAALS = 51998.9826 EELEC = -485008.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 178384.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318179.0255 EKtot = 78011.7652 EPtot = -396190.7907 BOND = 1351.6873 ANGLE = 3694.1669 DIHED = 5396.3247 1-4 NB = 1804.0536 1-4 EEL = 24319.1881 VDWAALS = 52565.2024 EELEC = -485321.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 178385.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318180.4492 EKtot = 78184.2758 EPtot = -396364.7250 BOND = 1442.1654 ANGLE = 3764.8849 DIHED = 5396.7896 1-4 NB = 1777.6184 1-4 EEL = 24327.1293 VDWAALS = 52411.8004 EELEC = -485485.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 178386.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318177.6292 EKtot = 78425.9672 EPtot = -396603.5965 BOND = 1438.4656 ANGLE = 3794.0714 DIHED = 5345.1080 1-4 NB = 1797.6127 1-4 EEL = 24305.3793 VDWAALS = 52990.1979 EELEC = -486274.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 178387.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318179.8783 EKtot = 78132.6997 EPtot = -396312.5780 BOND = 1404.7995 ANGLE = 3744.3014 DIHED = 5430.9336 1-4 NB = 1743.3808 1-4 EEL = 24246.9976 VDWAALS = 52044.8693 EELEC = -484927.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 178388.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318180.2684 EKtot = 78126.1550 EPtot = -396306.4235 BOND = 1380.6146 ANGLE = 3652.5615 DIHED = 5400.1862 1-4 NB = 1790.2214 1-4 EEL = 24374.0729 VDWAALS = 52935.0498 EELEC = -485839.1299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 178389.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318180.2784 EKtot = 78048.0594 EPtot = -396228.3378 BOND = 1403.8724 ANGLE = 3686.7873 DIHED = 5407.4178 1-4 NB = 1819.0620 1-4 EEL = 24390.2763 VDWAALS = 52077.4309 EELEC = -485013.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 178390.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -318177.1646 EKtot = 77578.4645 EPtot = -395755.6291 BOND = 1446.5764 ANGLE = 3711.9732 DIHED = 5401.8563 1-4 NB = 1755.8461 1-4 EEL = 24282.4894 VDWAALS = 51897.5496 EELEC = -484251.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 178391.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318180.4887 EKtot = 78038.6547 EPtot = -396219.1435 BOND = 1383.9516 ANGLE = 3705.9092 DIHED = 5390.6474 1-4 NB = 1807.3114 1-4 EEL = 24388.6644 VDWAALS = 52330.6370 EELEC = -485226.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 178392.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318178.9532 EKtot = 78169.9350 EPtot = -396348.8881 BOND = 1397.8749 ANGLE = 3784.6239 DIHED = 5383.4965 1-4 NB = 1774.0670 1-4 EEL = 24315.6195 VDWAALS = 52183.6971 EELEC = -485188.2670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 178393.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318179.0734 EKtot = 78075.2295 EPtot = -396254.3028 BOND = 1388.0293 ANGLE = 3737.6400 DIHED = 5385.5308 1-4 NB = 1795.3629 1-4 EEL = 24271.2216 VDWAALS = 52635.5805 EELEC = -485467.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 178394.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318180.0070 EKtot = 77720.8993 EPtot = -395900.9063 BOND = 1398.7694 ANGLE = 3680.7908 DIHED = 5371.7278 1-4 NB = 1784.4045 1-4 EEL = 24298.4788 VDWAALS = 52430.7991 EELEC = -484865.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 178395.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318179.2640 EKtot = 77908.5443 EPtot = -396087.8083 BOND = 1436.3345 ANGLE = 3723.3242 DIHED = 5428.6489 1-4 NB = 1791.4643 1-4 EEL = 24323.0906 VDWAALS = 52217.0835 EELEC = -485007.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 178396.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318181.1332 EKtot = 78538.8936 EPtot = -396720.0269 BOND = 1395.8348 ANGLE = 3684.3297 DIHED = 5448.1279 1-4 NB = 1806.1413 1-4 EEL = 24367.5325 VDWAALS = 52720.8715 EELEC = -486142.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 178397.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318180.4894 EKtot = 78118.8282 EPtot = -396299.3176 BOND = 1344.8535 ANGLE = 3710.2985 DIHED = 5452.3781 1-4 NB = 1796.4422 1-4 EEL = 24295.2204 VDWAALS = 52688.4482 EELEC = -485586.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 178398.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318178.9331 EKtot = 77840.5664 EPtot = -396019.4994 BOND = 1364.4617 ANGLE = 3743.1187 DIHED = 5396.1888 1-4 NB = 1798.6613 1-4 EEL = 24386.9896 VDWAALS = 52513.6866 EELEC = -485222.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 178399.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318176.4816 EKtot = 77729.2552 EPtot = -395905.7368 BOND = 1405.2740 ANGLE = 3781.8236 DIHED = 5385.1171 1-4 NB = 1775.2628 1-4 EEL = 24304.2227 VDWAALS = 52568.5931 EELEC = -485126.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 178400.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318178.7925 EKtot = 78070.4990 EPtot = -396249.2915 BOND = 1396.0241 ANGLE = 3764.5432 DIHED = 5392.4683 1-4 NB = 1755.5054 1-4 EEL = 24334.2930 VDWAALS = 52354.1459 EELEC = -485246.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 178401.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.5333 EKtot = 78127.1344 EPtot = -396306.6677 BOND = 1429.1901 ANGLE = 3730.7206 DIHED = 5376.3715 1-4 NB = 1803.3857 1-4 EEL = 24290.5892 VDWAALS = 52679.4255 EELEC = -485616.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 178402.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.3156 EKtot = 78083.2214 EPtot = -396262.5371 BOND = 1424.0870 ANGLE = 3718.6590 DIHED = 5366.8294 1-4 NB = 1773.2609 1-4 EEL = 24312.4626 VDWAALS = 52680.4217 EELEC = -485538.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 178403.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318180.7877 EKtot = 78174.1081 EPtot = -396354.8959 BOND = 1367.2701 ANGLE = 3733.2798 DIHED = 5411.9227 1-4 NB = 1795.5631 1-4 EEL = 24337.4713 VDWAALS = 51812.0221 EELEC = -484812.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 178404.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318181.2687 EKtot = 78171.6721 EPtot = -396352.9408 BOND = 1382.1094 ANGLE = 3634.8755 DIHED = 5419.3161 1-4 NB = 1788.8397 1-4 EEL = 24311.0528 VDWAALS = 52438.7248 EELEC = -485327.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 178405.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318177.1675 EKtot = 77799.6751 EPtot = -395976.8427 BOND = 1425.0359 ANGLE = 3708.7599 DIHED = 5367.0479 1-4 NB = 1788.8763 1-4 EEL = 24343.0780 VDWAALS = 52243.8939 EELEC = -484853.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 178406.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318178.9312 EKtot = 78115.0702 EPtot = -396294.0014 BOND = 1409.3658 ANGLE = 3637.1663 DIHED = 5397.0313 1-4 NB = 1757.6553 1-4 EEL = 24231.2154 VDWAALS = 51676.2165 EELEC = -484402.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 178407.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318179.6228 EKtot = 77906.3455 EPtot = -396085.9684 BOND = 1358.9845 ANGLE = 3712.9890 DIHED = 5389.6649 1-4 NB = 1794.1651 1-4 EEL = 24330.6966 VDWAALS = 52237.0152 EELEC = -484909.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 178408.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318180.1228 EKtot = 78214.9455 EPtot = -396395.0683 BOND = 1402.6042 ANGLE = 3697.5847 DIHED = 5366.1246 1-4 NB = 1747.2821 1-4 EEL = 24304.3007 VDWAALS = 52694.3014 EELEC = -485607.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 178409.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318179.4397 EKtot = 78271.9652 EPtot = -396451.4049 BOND = 1382.2240 ANGLE = 3680.4090 DIHED = 5413.1194 1-4 NB = 1771.8367 1-4 EEL = 24334.5061 VDWAALS = 52581.9578 EELEC = -485615.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 178410.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318177.8714 EKtot = 77840.7353 EPtot = -396018.6066 BOND = 1434.4038 ANGLE = 3715.6503 DIHED = 5344.9046 1-4 NB = 1764.9474 1-4 EEL = 24325.3886 VDWAALS = 52986.9143 EELEC = -485590.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 178411.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318180.0309 EKtot = 78231.2483 EPtot = -396411.2792 BOND = 1330.2070 ANGLE = 3723.3160 DIHED = 5356.3103 1-4 NB = 1803.0766 1-4 EEL = 24323.4067 VDWAALS = 52090.4945 EELEC = -485038.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 178412.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318180.4978 EKtot = 78343.5528 EPtot = -396524.0507 BOND = 1396.3527 ANGLE = 3656.8284 DIHED = 5379.7000 1-4 NB = 1798.9809 1-4 EEL = 24337.2042 VDWAALS = 52683.5330 EELEC = -485776.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 178413.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.7048 EKtot = 78142.1997 EPtot = -396321.9045 BOND = 1382.2951 ANGLE = 3683.1894 DIHED = 5359.1822 1-4 NB = 1792.4047 1-4 EEL = 24367.6122 VDWAALS = 52546.1851 EELEC = -485452.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 178414.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318180.0857 EKtot = 78111.1831 EPtot = -396291.2688 BOND = 1401.1800 ANGLE = 3646.8013 DIHED = 5410.0934 1-4 NB = 1800.3574 1-4 EEL = 24330.0623 VDWAALS = 52547.9244 EELEC = -485427.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 178415.000 TEMP(K) = 299.44 PRESS = 0.0 Etot = -318178.7427 EKtot = 77552.8807 EPtot = -395731.6234 BOND = 1353.1939 ANGLE = 3747.1176 DIHED = 5410.7508 1-4 NB = 1751.5048 1-4 EEL = 24234.4541 VDWAALS = 52401.6600 EELEC = -484630.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 178416.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318180.6355 EKtot = 78220.9796 EPtot = -396401.6152 BOND = 1355.9927 ANGLE = 3688.8849 DIHED = 5414.1671 1-4 NB = 1780.2486 1-4 EEL = 24305.3858 VDWAALS = 52099.6157 EELEC = -485045.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 178417.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318180.7911 EKtot = 77954.1772 EPtot = -396134.9684 BOND = 1379.7632 ANGLE = 3694.4695 DIHED = 5379.5191 1-4 NB = 1811.7935 1-4 EEL = 24371.3330 VDWAALS = 52417.8516 EELEC = -485189.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 178418.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318181.0697 EKtot = 78170.5727 EPtot = -396351.6424 BOND = 1358.1440 ANGLE = 3723.5269 DIHED = 5412.6842 1-4 NB = 1797.3349 1-4 EEL = 24332.8963 VDWAALS = 52350.5436 EELEC = -485326.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 178419.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318179.9067 EKtot = 78164.5414 EPtot = -396344.4481 BOND = 1405.6298 ANGLE = 3688.0360 DIHED = 5408.3079 1-4 NB = 1752.0349 1-4 EEL = 24350.1091 VDWAALS = 52599.1681 EELEC = -485547.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 178420.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318182.1880 EKtot = 78286.7699 EPtot = -396468.9579 BOND = 1352.5859 ANGLE = 3686.1132 DIHED = 5380.4654 1-4 NB = 1810.3952 1-4 EEL = 24353.9111 VDWAALS = 52437.0202 EELEC = -485489.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 178421.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318178.9936 EKtot = 78048.1061 EPtot = -396227.0997 BOND = 1404.4645 ANGLE = 3679.6842 DIHED = 5376.4998 1-4 NB = 1789.3833 1-4 EEL = 24281.4783 VDWAALS = 52550.4531 EELEC = -485309.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 178422.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318182.4122 EKtot = 78049.2307 EPtot = -396231.6429 BOND = 1420.3224 ANGLE = 3689.8478 DIHED = 5418.6092 1-4 NB = 1804.2271 1-4 EEL = 24371.4982 VDWAALS = 52165.1235 EELEC = -485101.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 178423.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318180.7362 EKtot = 78086.4648 EPtot = -396267.2010 BOND = 1383.0917 ANGLE = 3627.3622 DIHED = 5405.6933 1-4 NB = 1796.8799 1-4 EEL = 24373.7668 VDWAALS = 52200.5714 EELEC = -485054.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 178424.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318180.3104 EKtot = 77973.9214 EPtot = -396154.2318 BOND = 1419.3702 ANGLE = 3675.4509 DIHED = 5412.0061 1-4 NB = 1799.5097 1-4 EEL = 24344.8426 VDWAALS = 52660.5056 EELEC = -485465.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 178425.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.1976 EKtot = 78101.2557 EPtot = -396281.4533 BOND = 1383.7034 ANGLE = 3776.0189 DIHED = 5387.4304 1-4 NB = 1787.8660 1-4 EEL = 24365.8885 VDWAALS = 52468.8430 EELEC = -485451.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 178426.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318178.8012 EKtot = 77810.9586 EPtot = -395989.7598 BOND = 1394.6981 ANGLE = 3739.8606 DIHED = 5433.9290 1-4 NB = 1809.4010 1-4 EEL = 24417.7286 VDWAALS = 52377.2780 EELEC = -485162.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 178427.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318178.2758 EKtot = 77769.8164 EPtot = -395948.0921 BOND = 1367.1680 ANGLE = 3744.2749 DIHED = 5398.2115 1-4 NB = 1799.3705 1-4 EEL = 24350.5011 VDWAALS = 52404.0067 EELEC = -485011.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9516E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 178428.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318181.5086 EKtot = 78289.1505 EPtot = -396470.6591 BOND = 1395.0468 ANGLE = 3633.7522 DIHED = 5374.3172 1-4 NB = 1763.6144 1-4 EEL = 24343.2274 VDWAALS = 52223.5057 EELEC = -485204.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 178429.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318180.3665 EKtot = 78263.0868 EPtot = -396443.4533 BOND = 1336.0485 ANGLE = 3712.2539 DIHED = 5382.6916 1-4 NB = 1780.9622 1-4 EEL = 24292.6009 VDWAALS = 52493.2436 EELEC = -485441.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 178430.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318180.3888 EKtot = 78304.0609 EPtot = -396484.4497 BOND = 1412.0258 ANGLE = 3633.0689 DIHED = 5407.6097 1-4 NB = 1780.9595 1-4 EEL = 24245.6123 VDWAALS = 52689.9757 EELEC = -485653.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 178431.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318179.7024 EKtot = 78326.5802 EPtot = -396506.2826 BOND = 1400.5267 ANGLE = 3699.9186 DIHED = 5395.3883 1-4 NB = 1754.5633 1-4 EEL = 24285.6020 VDWAALS = 52389.7136 EELEC = -485431.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 178432.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318178.0431 EKtot = 77987.4811 EPtot = -396165.5243 BOND = 1425.2665 ANGLE = 3641.5857 DIHED = 5377.3786 1-4 NB = 1772.1725 1-4 EEL = 24381.7755 VDWAALS = 52427.8152 EELEC = -485191.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 178433.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318179.7974 EKtot = 78112.6819 EPtot = -396292.4794 BOND = 1409.4168 ANGLE = 3712.4603 DIHED = 5386.3813 1-4 NB = 1766.7525 1-4 EEL = 24339.0257 VDWAALS = 52139.4382 EELEC = -485045.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 178434.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318179.9266 EKtot = 78227.9895 EPtot = -396407.9161 BOND = 1389.0446 ANGLE = 3692.2234 DIHED = 5409.9387 1-4 NB = 1751.9404 1-4 EEL = 24280.2755 VDWAALS = 52281.5015 EELEC = -485212.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 178435.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318179.7307 EKtot = 78148.0974 EPtot = -396327.8281 BOND = 1434.1098 ANGLE = 3619.6641 DIHED = 5401.0704 1-4 NB = 1789.3642 1-4 EEL = 24365.7570 VDWAALS = 51904.2898 EELEC = -484842.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 178436.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318180.7438 EKtot = 78240.9629 EPtot = -396421.7068 BOND = 1392.6290 ANGLE = 3687.8210 DIHED = 5413.2133 1-4 NB = 1807.2205 1-4 EEL = 24325.8003 VDWAALS = 52512.4182 EELEC = -485560.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 178437.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318179.3833 EKtot = 78075.5596 EPtot = -396254.9429 BOND = 1408.2099 ANGLE = 3735.9864 DIHED = 5388.9482 1-4 NB = 1764.0218 1-4 EEL = 24256.2937 VDWAALS = 52913.3288 EELEC = -485721.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 178438.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318179.5390 EKtot = 77926.9239 EPtot = -396106.4629 BOND = 1395.8616 ANGLE = 3719.1483 DIHED = 5397.9869 1-4 NB = 1791.3016 1-4 EEL = 24297.9698 VDWAALS = 52910.6364 EELEC = -485619.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 178439.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318178.8761 EKtot = 78022.9244 EPtot = -396201.8005 BOND = 1388.8359 ANGLE = 3685.4935 DIHED = 5412.5552 1-4 NB = 1769.8109 1-4 EEL = 24372.0152 VDWAALS = 52330.6810 EELEC = -485161.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 178440.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318178.4933 EKtot = 78109.1175 EPtot = -396287.6109 BOND = 1435.5102 ANGLE = 3703.7420 DIHED = 5421.2636 1-4 NB = 1789.7783 1-4 EEL = 24248.9990 VDWAALS = 52678.6104 EELEC = -485565.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 178441.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318179.3580 EKtot = 77918.3279 EPtot = -396097.6859 BOND = 1395.5113 ANGLE = 3802.0931 DIHED = 5385.8323 1-4 NB = 1786.5487 1-4 EEL = 24318.5955 VDWAALS = 52656.0300 EELEC = -485442.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 178442.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318180.9833 EKtot = 78111.9987 EPtot = -396292.9820 BOND = 1390.4133 ANGLE = 3752.3671 DIHED = 5405.0626 1-4 NB = 1803.1436 1-4 EEL = 24324.4915 VDWAALS = 52333.9151 EELEC = -485302.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 178443.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318181.6660 EKtot = 78217.0145 EPtot = -396398.6805 BOND = 1385.1700 ANGLE = 3744.6230 DIHED = 5399.3430 1-4 NB = 1780.4745 1-4 EEL = 24362.5821 VDWAALS = 52605.3930 EELEC = -485676.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 178444.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318178.4996 EKtot = 78123.8105 EPtot = -396302.3102 BOND = 1423.6031 ANGLE = 3674.5749 DIHED = 5390.8220 1-4 NB = 1825.6541 1-4 EEL = 24372.8891 VDWAALS = 52203.7730 EELEC = -485193.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 178445.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318179.6493 EKtot = 77969.0968 EPtot = -396148.7460 BOND = 1368.4870 ANGLE = 3785.7934 DIHED = 5367.3790 1-4 NB = 1816.8917 1-4 EEL = 24286.4808 VDWAALS = 52601.3620 EELEC = -485375.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 178446.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318180.0584 EKtot = 78285.0016 EPtot = -396465.0600 BOND = 1366.7121 ANGLE = 3722.2868 DIHED = 5417.1203 1-4 NB = 1836.8465 1-4 EEL = 24367.2107 VDWAALS = 52504.4114 EELEC = -485679.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 178447.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318178.7491 EKtot = 77895.0193 EPtot = -396073.7685 BOND = 1419.7018 ANGLE = 3771.0252 DIHED = 5376.2399 1-4 NB = 1782.9294 1-4 EEL = 24294.2451 VDWAALS = 52994.8006 EELEC = -485712.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 178448.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318178.9083 EKtot = 78178.5308 EPtot = -396357.4391 BOND = 1396.9196 ANGLE = 3701.5850 DIHED = 5423.2391 1-4 NB = 1769.0508 1-4 EEL = 24315.4974 VDWAALS = 52094.7658 EELEC = -485058.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 178449.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318180.0867 EKtot = 78327.0117 EPtot = -396507.0984 BOND = 1386.9230 ANGLE = 3682.2429 DIHED = 5406.9368 1-4 NB = 1799.2166 1-4 EEL = 24342.9794 VDWAALS = 52255.6314 EELEC = -485381.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 178450.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318179.9533 EKtot = 78036.9496 EPtot = -396216.9029 BOND = 1384.8332 ANGLE = 3630.7616 DIHED = 5370.3770 1-4 NB = 1789.8045 1-4 EEL = 24381.2020 VDWAALS = 52563.2726 EELEC = -485337.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 178451.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318180.2502 EKtot = 78368.1021 EPtot = -396548.3523 BOND = 1368.5821 ANGLE = 3776.8093 DIHED = 5415.4807 1-4 NB = 1802.7431 1-4 EEL = 24345.0584 VDWAALS = 52366.8811 EELEC = -485623.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 178452.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318179.7149 EKtot = 78120.0256 EPtot = -396299.7405 BOND = 1369.6618 ANGLE = 3744.6728 DIHED = 5420.0719 1-4 NB = 1776.6037 1-4 EEL = 24373.3919 VDWAALS = 52838.8559 EELEC = -485822.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 178453.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318178.7797 EKtot = 78171.3072 EPtot = -396350.0869 BOND = 1369.4331 ANGLE = 3746.5117 DIHED = 5351.7608 1-4 NB = 1779.5987 1-4 EEL = 24314.8800 VDWAALS = 52168.5326 EELEC = -485080.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 178454.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318179.3415 EKtot = 77768.4131 EPtot = -395947.7546 BOND = 1349.1973 ANGLE = 3820.6063 DIHED = 5411.9492 1-4 NB = 1787.3938 1-4 EEL = 24312.0436 VDWAALS = 52253.2960 EELEC = -484882.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 178455.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318180.0459 EKtot = 78194.7987 EPtot = -396374.8446 BOND = 1408.3059 ANGLE = 3702.8855 DIHED = 5407.4851 1-4 NB = 1804.4525 1-4 EEL = 24348.0159 VDWAALS = 51938.1046 EELEC = -484984.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 178456.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318178.3469 EKtot = 78143.4488 EPtot = -396321.7957 BOND = 1382.7526 ANGLE = 3836.3993 DIHED = 5359.2694 1-4 NB = 1757.3115 1-4 EEL = 24316.2264 VDWAALS = 52709.0242 EELEC = -485682.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 178457.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318180.2059 EKtot = 78037.6690 EPtot = -396217.8748 BOND = 1418.4672 ANGLE = 3723.4275 DIHED = 5387.8244 1-4 NB = 1790.2716 1-4 EEL = 24364.4402 VDWAALS = 52877.9572 EELEC = -485780.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 178458.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318181.1482 EKtot = 77967.4498 EPtot = -396148.5981 BOND = 1388.2806 ANGLE = 3789.6876 DIHED = 5383.1394 1-4 NB = 1776.1401 1-4 EEL = 24363.7740 VDWAALS = 52637.1464 EELEC = -485486.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 178459.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318179.0965 EKtot = 78000.0900 EPtot = -396179.1865 BOND = 1422.9598 ANGLE = 3782.4653 DIHED = 5369.4179 1-4 NB = 1811.1061 1-4 EEL = 24295.3360 VDWAALS = 52411.0632 EELEC = -485271.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 178460.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318180.1426 EKtot = 78290.9724 EPtot = -396471.1150 BOND = 1416.1251 ANGLE = 3696.9131 DIHED = 5395.1792 1-4 NB = 1785.1310 1-4 EEL = 24319.0250 VDWAALS = 51583.1278 EELEC = -484666.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 178461.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318179.5306 EKtot = 78235.2874 EPtot = -396414.8180 BOND = 1378.0226 ANGLE = 3731.0505 DIHED = 5408.0552 1-4 NB = 1805.6018 1-4 EEL = 24356.4601 VDWAALS = 52848.0846 EELEC = -485942.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 178462.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318178.9694 EKtot = 77863.9777 EPtot = -396042.9471 BOND = 1412.1340 ANGLE = 3739.7439 DIHED = 5351.5686 1-4 NB = 1802.7382 1-4 EEL = 24322.3380 VDWAALS = 52194.1269 EELEC = -484865.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 178463.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318179.1221 EKtot = 78155.6799 EPtot = -396334.8021 BOND = 1361.7709 ANGLE = 3747.8151 DIHED = 5391.9711 1-4 NB = 1787.5152 1-4 EEL = 24288.2439 VDWAALS = 52446.3169 EELEC = -485358.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 178464.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318179.4265 EKtot = 78081.5166 EPtot = -396260.9432 BOND = 1409.6248 ANGLE = 3729.7591 DIHED = 5420.4075 1-4 NB = 1767.3546 1-4 EEL = 24425.6987 VDWAALS = 52928.6403 EELEC = -485942.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 178465.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318179.1145 EKtot = 78061.6462 EPtot = -396240.7608 BOND = 1386.7241 ANGLE = 3751.7949 DIHED = 5379.6410 1-4 NB = 1800.5236 1-4 EEL = 24343.0703 VDWAALS = 52366.9566 EELEC = -485269.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 178466.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318178.7075 EKtot = 78034.9559 EPtot = -396213.6634 BOND = 1390.7036 ANGLE = 3764.3395 DIHED = 5326.7935 1-4 NB = 1786.2922 1-4 EEL = 24313.5828 VDWAALS = 52510.8393 EELEC = -485306.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 178467.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318180.1612 EKtot = 77789.2473 EPtot = -395969.4085 BOND = 1384.6312 ANGLE = 3725.9158 DIHED = 5347.3667 1-4 NB = 1768.3154 1-4 EEL = 24309.8508 VDWAALS = 52676.8352 EELEC = -485182.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 178468.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318178.5919 EKtot = 77940.5103 EPtot = -396119.1022 BOND = 1400.8677 ANGLE = 3673.9596 DIHED = 5368.2262 1-4 NB = 1820.1796 1-4 EEL = 24415.2172 VDWAALS = 52522.2616 EELEC = -485319.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 178469.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318178.8353 EKtot = 78184.0283 EPtot = -396362.8636 BOND = 1380.0486 ANGLE = 3661.5530 DIHED = 5428.2691 1-4 NB = 1774.0968 1-4 EEL = 24376.0274 VDWAALS = 51859.6274 EELEC = -484842.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 178470.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318178.9147 EKtot = 78089.8200 EPtot = -396268.7347 BOND = 1415.8223 ANGLE = 3631.0326 DIHED = 5405.5282 1-4 NB = 1772.4598 1-4 EEL = 24351.4322 VDWAALS = 52863.1722 EELEC = -485708.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 178471.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318178.0038 EKtot = 77925.3848 EPtot = -396103.3886 BOND = 1408.1075 ANGLE = 3739.3946 DIHED = 5378.9890 1-4 NB = 1776.7200 1-4 EEL = 24299.4990 VDWAALS = 52728.4726 EELEC = -485434.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 178472.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318179.9935 EKtot = 78531.6498 EPtot = -396711.6433 BOND = 1400.6857 ANGLE = 3693.8444 DIHED = 5398.1120 1-4 NB = 1787.7835 1-4 EEL = 24381.9495 VDWAALS = 52735.5196 EELEC = -486109.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 178473.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318177.8276 EKtot = 77952.4101 EPtot = -396130.2377 BOND = 1380.6088 ANGLE = 3723.0735 DIHED = 5422.6280 1-4 NB = 1775.8570 1-4 EEL = 24340.7727 VDWAALS = 52295.5029 EELEC = -485068.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 178474.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318177.9498 EKtot = 77649.4001 EPtot = -395827.3498 BOND = 1398.4678 ANGLE = 3707.8308 DIHED = 5393.7703 1-4 NB = 1740.9838 1-4 EEL = 24345.6751 VDWAALS = 51965.5610 EELEC = -484379.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 178475.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318179.0208 EKtot = 77898.7131 EPtot = -396077.7339 BOND = 1393.8938 ANGLE = 3723.4428 DIHED = 5428.3891 1-4 NB = 1777.2650 1-4 EEL = 24331.8934 VDWAALS = 52834.2096 EELEC = -485566.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 178476.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318179.4431 EKtot = 78156.7132 EPtot = -396336.1564 BOND = 1417.0018 ANGLE = 3686.1170 DIHED = 5394.0740 1-4 NB = 1769.0968 1-4 EEL = 24311.3884 VDWAALS = 51909.3408 EELEC = -484823.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 178477.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318177.2435 EKtot = 77795.4603 EPtot = -395972.7038 BOND = 1428.0900 ANGLE = 3787.6199 DIHED = 5386.9341 1-4 NB = 1784.5036 1-4 EEL = 24310.8843 VDWAALS = 52549.4464 EELEC = -485220.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 178478.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318178.8974 EKtot = 77919.6309 EPtot = -396098.5283 BOND = 1361.9144 ANGLE = 3733.6484 DIHED = 5481.3236 1-4 NB = 1779.8364 1-4 EEL = 24324.0237 VDWAALS = 52725.6401 EELEC = -485504.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 178479.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318178.9344 EKtot = 78273.1193 EPtot = -396452.0537 BOND = 1433.3875 ANGLE = 3729.4453 DIHED = 5378.1036 1-4 NB = 1769.2594 1-4 EEL = 24366.8493 VDWAALS = 51881.0763 EELEC = -485010.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 178480.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318180.0633 EKtot = 78247.8154 EPtot = -396427.8788 BOND = 1376.9417 ANGLE = 3677.5278 DIHED = 5381.2374 1-4 NB = 1808.6921 1-4 EEL = 24321.2926 VDWAALS = 52562.6954 EELEC = -485556.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 178481.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.9021 EKtot = 78207.1079 EPtot = -396388.0100 BOND = 1335.5759 ANGLE = 3754.4722 DIHED = 5377.7284 1-4 NB = 1819.8357 1-4 EEL = 24407.5787 VDWAALS = 52789.7634 EELEC = -485872.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 178482.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318180.8886 EKtot = 77983.8129 EPtot = -396164.7015 BOND = 1447.8381 ANGLE = 3625.7857 DIHED = 5393.2812 1-4 NB = 1788.1199 1-4 EEL = 24371.3657 VDWAALS = 52004.7595 EELEC = -484795.8515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 178483.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318179.4383 EKtot = 78289.1615 EPtot = -396468.5998 BOND = 1403.3955 ANGLE = 3652.1689 DIHED = 5405.6614 1-4 NB = 1759.2332 1-4 EEL = 24324.8554 VDWAALS = 52633.8739 EELEC = -485647.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 178484.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318180.2669 EKtot = 77988.2707 EPtot = -396168.5376 BOND = 1366.3493 ANGLE = 3723.9292 DIHED = 5388.8577 1-4 NB = 1778.0470 1-4 EEL = 24356.1435 VDWAALS = 52344.2183 EELEC = -485126.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 178485.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318179.4318 EKtot = 77928.8747 EPtot = -396108.3065 BOND = 1398.0675 ANGLE = 3630.3028 DIHED = 5345.8281 1-4 NB = 1801.8437 1-4 EEL = 24310.6879 VDWAALS = 52541.7494 EELEC = -485136.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 178486.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.8710 EKtot = 78101.0908 EPtot = -396281.9618 BOND = 1328.7304 ANGLE = 3677.1424 DIHED = 5401.1923 1-4 NB = 1769.8060 1-4 EEL = 24293.2796 VDWAALS = 52439.3847 EELEC = -485191.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 178487.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318180.2004 EKtot = 78487.3637 EPtot = -396667.5641 BOND = 1395.4102 ANGLE = 3653.0485 DIHED = 5404.1572 1-4 NB = 1804.2109 1-4 EEL = 24361.2758 VDWAALS = 53448.6335 EELEC = -486734.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 178488.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318178.2805 EKtot = 77981.4302 EPtot = -396159.7107 BOND = 1344.5247 ANGLE = 3707.5297 DIHED = 5401.3938 1-4 NB = 1791.1222 1-4 EEL = 24304.0676 VDWAALS = 52780.7155 EELEC = -485489.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 178489.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318179.2202 EKtot = 78438.8330 EPtot = -396618.0532 BOND = 1401.1134 ANGLE = 3663.9804 DIHED = 5411.6692 1-4 NB = 1775.1870 1-4 EEL = 24324.0074 VDWAALS = 52068.8823 EELEC = -485262.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 178490.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318180.1475 EKtot = 78144.7412 EPtot = -396324.8888 BOND = 1422.9259 ANGLE = 3632.5369 DIHED = 5415.4309 1-4 NB = 1764.7502 1-4 EEL = 24323.1588 VDWAALS = 52710.5622 EELEC = -485594.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 178491.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318179.9213 EKtot = 77984.7936 EPtot = -396164.7149 BOND = 1411.0855 ANGLE = 3716.2799 DIHED = 5428.8663 1-4 NB = 1793.0812 1-4 EEL = 24298.7142 VDWAALS = 52379.5792 EELEC = -485192.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4106E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 178492.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318179.8974 EKtot = 78161.9425 EPtot = -396341.8399 BOND = 1411.3974 ANGLE = 3677.0727 DIHED = 5386.4292 1-4 NB = 1806.1522 1-4 EEL = 24382.3912 VDWAALS = 52635.1903 EELEC = -485640.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 178493.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318181.0487 EKtot = 78153.2291 EPtot = -396334.2777 BOND = 1362.7510 ANGLE = 3704.0630 DIHED = 5396.5987 1-4 NB = 1780.8380 1-4 EEL = 24367.9790 VDWAALS = 52293.0816 EELEC = -485239.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 178494.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318179.9940 EKtot = 78033.4158 EPtot = -396213.4098 BOND = 1408.0968 ANGLE = 3618.1591 DIHED = 5405.0526 1-4 NB = 1798.3916 1-4 EEL = 24362.7980 VDWAALS = 52375.5798 EELEC = -485181.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 178495.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318179.0006 EKtot = 77926.9778 EPtot = -396105.9784 BOND = 1377.7284 ANGLE = 3672.8755 DIHED = 5410.5525 1-4 NB = 1800.9426 1-4 EEL = 24273.8312 VDWAALS = 52364.8677 EELEC = -485006.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 178496.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318179.9891 EKtot = 78252.9208 EPtot = -396432.9099 BOND = 1359.8612 ANGLE = 3677.7291 DIHED = 5332.9412 1-4 NB = 1775.3359 1-4 EEL = 24330.5571 VDWAALS = 52403.9325 EELEC = -485313.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 178497.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318177.3742 EKtot = 77915.2382 EPtot = -396092.6123 BOND = 1383.3436 ANGLE = 3744.9379 DIHED = 5420.3277 1-4 NB = 1797.3309 1-4 EEL = 24370.8746 VDWAALS = 52151.7077 EELEC = -484961.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 178498.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318179.5578 EKtot = 78204.0404 EPtot = -396383.5983 BOND = 1412.6989 ANGLE = 3627.6968 DIHED = 5364.7243 1-4 NB = 1764.7673 1-4 EEL = 24384.5142 VDWAALS = 52467.3360 EELEC = -485405.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 178499.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318178.2772 EKtot = 78072.2323 EPtot = -396250.5095 BOND = 1421.3909 ANGLE = 3717.5344 DIHED = 5360.7430 1-4 NB = 1786.0487 1-4 EEL = 24331.3098 VDWAALS = 52698.8334 EELEC = -485566.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 178500.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318179.5219 EKtot = 78110.2969 EPtot = -396289.8188 BOND = 1365.7075 ANGLE = 3634.7902 DIHED = 5413.1992 1-4 NB = 1808.7227 1-4 EEL = 24334.9581 VDWAALS = 52659.1457 EELEC = -485506.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 178501.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.0498 EKtot = 78141.6592 EPtot = -396320.7090 BOND = 1330.9501 ANGLE = 3704.7570 DIHED = 5422.1075 1-4 NB = 1773.3443 1-4 EEL = 24364.1417 VDWAALS = 52742.2964 EELEC = -485658.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 178502.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318179.4586 EKtot = 77928.4483 EPtot = -396107.9068 BOND = 1415.1003 ANGLE = 3664.8322 DIHED = 5401.0819 1-4 NB = 1787.0660 1-4 EEL = 24369.7829 VDWAALS = 52397.8166 EELEC = -485143.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 178503.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318178.7101 EKtot = 77906.4152 EPtot = -396085.1253 BOND = 1341.8887 ANGLE = 3704.3539 DIHED = 5378.0162 1-4 NB = 1786.8954 1-4 EEL = 24359.8031 VDWAALS = 52781.7911 EELEC = -485437.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 178504.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318180.4040 EKtot = 78063.2693 EPtot = -396243.6733 BOND = 1384.8746 ANGLE = 3747.4725 DIHED = 5367.6621 1-4 NB = 1794.8860 1-4 EEL = 24361.5061 VDWAALS = 52478.2751 EELEC = -485378.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 178505.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318179.3032 EKtot = 77935.8157 EPtot = -396115.1190 BOND = 1406.3542 ANGLE = 3677.8886 DIHED = 5373.1246 1-4 NB = 1775.4377 1-4 EEL = 24295.3066 VDWAALS = 52247.6444 EELEC = -484890.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 178506.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318180.5366 EKtot = 77861.2190 EPtot = -396041.7556 BOND = 1329.5593 ANGLE = 3742.4610 DIHED = 5402.4806 1-4 NB = 1824.3370 1-4 EEL = 24382.0568 VDWAALS = 52828.9508 EELEC = -485551.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 178507.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318179.4600 EKtot = 78125.3836 EPtot = -396304.8437 BOND = 1382.4780 ANGLE = 3678.0978 DIHED = 5414.0341 1-4 NB = 1799.1005 1-4 EEL = 24355.4838 VDWAALS = 52312.2406 EELEC = -485246.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 178508.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318181.1163 EKtot = 78226.3343 EPtot = -396407.4506 BOND = 1420.3308 ANGLE = 3552.4662 DIHED = 5446.3017 1-4 NB = 1785.0289 1-4 EEL = 24362.0553 VDWAALS = 52538.9722 EELEC = -485512.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 178509.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318180.4121 EKtot = 77900.5256 EPtot = -396080.9377 BOND = 1356.5565 ANGLE = 3584.9069 DIHED = 5420.3521 1-4 NB = 1786.9671 1-4 EEL = 24330.5876 VDWAALS = 53116.1982 EELEC = -485676.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 178510.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318179.4500 EKtot = 77901.2125 EPtot = -396080.6625 BOND = 1381.4306 ANGLE = 3725.5357 DIHED = 5394.7197 1-4 NB = 1788.6795 1-4 EEL = 24299.4876 VDWAALS = 52283.3521 EELEC = -484953.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 178511.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318180.6431 EKtot = 78139.4378 EPtot = -396320.0809 BOND = 1404.4377 ANGLE = 3670.6867 DIHED = 5384.8654 1-4 NB = 1754.9216 1-4 EEL = 24324.7388 VDWAALS = 52676.0107 EELEC = -485535.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 178512.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318179.7677 EKtot = 78131.4143 EPtot = -396311.1820 BOND = 1383.7032 ANGLE = 3699.0234 DIHED = 5388.0499 1-4 NB = 1789.4226 1-4 EEL = 24344.1786 VDWAALS = 52410.1916 EELEC = -485325.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 178513.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.1041 EKtot = 78128.4791 EPtot = -396307.5832 BOND = 1410.1906 ANGLE = 3691.2897 DIHED = 5335.6229 1-4 NB = 1795.9788 1-4 EEL = 24346.9533 VDWAALS = 51917.7508 EELEC = -484805.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 178514.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318180.1784 EKtot = 78068.7971 EPtot = -396248.9755 BOND = 1408.4866 ANGLE = 3675.9955 DIHED = 5357.5012 1-4 NB = 1766.7318 1-4 EEL = 24329.9869 VDWAALS = 52031.0641 EELEC = -484818.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 178515.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318179.2740 EKtot = 77951.9845 EPtot = -396131.2585 BOND = 1389.9559 ANGLE = 3696.0923 DIHED = 5414.0618 1-4 NB = 1772.1908 1-4 EEL = 24388.8542 VDWAALS = 52734.4788 EELEC = -485526.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 178516.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.0322 EKtot = 78141.6613 EPtot = -396320.6936 BOND = 1373.7223 ANGLE = 3671.0681 DIHED = 5362.2598 1-4 NB = 1817.0047 1-4 EEL = 24415.2051 VDWAALS = 52640.8462 EELEC = -485600.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 178517.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318177.8694 EKtot = 77955.7364 EPtot = -396133.6058 BOND = 1362.4050 ANGLE = 3727.7312 DIHED = 5368.8170 1-4 NB = 1754.8119 1-4 EEL = 24328.5535 VDWAALS = 52576.1286 EELEC = -485252.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 178518.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318180.8100 EKtot = 78383.1955 EPtot = -396564.0055 BOND = 1347.5914 ANGLE = 3682.0067 DIHED = 5338.4144 1-4 NB = 1782.3674 1-4 EEL = 24373.9300 VDWAALS = 52499.2969 EELEC = -485587.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 178519.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318179.1554 EKtot = 77869.5390 EPtot = -396048.6944 BOND = 1335.6468 ANGLE = 3675.4850 DIHED = 5412.7816 1-4 NB = 1770.3726 1-4 EEL = 24357.4122 VDWAALS = 52596.8655 EELEC = -485197.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 178520.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318179.2415 EKtot = 78112.6638 EPtot = -396291.9053 BOND = 1383.4114 ANGLE = 3646.8676 DIHED = 5366.5623 1-4 NB = 1757.2115 1-4 EEL = 24231.5076 VDWAALS = 52125.3875 EELEC = -484802.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 178521.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318178.2833 EKtot = 77999.0068 EPtot = -396177.2900 BOND = 1423.1111 ANGLE = 3704.1388 DIHED = 5413.9748 1-4 NB = 1777.0971 1-4 EEL = 24303.3160 VDWAALS = 52166.2863 EELEC = -484965.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 178522.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318179.5088 EKtot = 78085.3327 EPtot = -396264.8415 BOND = 1337.8056 ANGLE = 3700.4339 DIHED = 5411.3936 1-4 NB = 1773.2985 1-4 EEL = 24337.3513 VDWAALS = 52644.6849 EELEC = -485469.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 178523.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318178.6307 EKtot = 78072.2247 EPtot = -396250.8554 BOND = 1407.0746 ANGLE = 3707.3988 DIHED = 5389.0605 1-4 NB = 1794.4565 1-4 EEL = 24301.3529 VDWAALS = 52296.1430 EELEC = -485146.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 178524.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318179.1914 EKtot = 78377.6485 EPtot = -396556.8399 BOND = 1388.3300 ANGLE = 3618.2980 DIHED = 5344.1916 1-4 NB = 1810.5423 1-4 EEL = 24381.7853 VDWAALS = 52030.0683 EELEC = -485130.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 178525.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318180.3030 EKtot = 78327.1994 EPtot = -396507.5024 BOND = 1347.1845 ANGLE = 3686.3004 DIHED = 5371.1709 1-4 NB = 1802.3955 1-4 EEL = 24321.7930 VDWAALS = 51981.7843 EELEC = -485018.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 178526.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318179.3456 EKtot = 77921.0686 EPtot = -396100.4142 BOND = 1412.5083 ANGLE = 3603.0035 DIHED = 5399.0490 1-4 NB = 1784.9700 1-4 EEL = 24383.2776 VDWAALS = 52468.2803 EELEC = -485151.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 178527.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318179.6222 EKtot = 77991.8526 EPtot = -396171.4749 BOND = 1429.0176 ANGLE = 3695.8379 DIHED = 5362.2185 1-4 NB = 1790.8759 1-4 EEL = 24385.7976 VDWAALS = 52183.7314 EELEC = -485018.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 178528.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318179.9653 EKtot = 78117.4170 EPtot = -396297.3823 BOND = 1405.3870 ANGLE = 3690.3285 DIHED = 5375.7381 1-4 NB = 1782.1759 1-4 EEL = 24354.7354 VDWAALS = 52892.9900 EELEC = -485798.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 178529.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318180.4648 EKtot = 78234.3370 EPtot = -396414.8018 BOND = 1421.4208 ANGLE = 3713.1418 DIHED = 5387.7501 1-4 NB = 1788.5064 1-4 EEL = 24339.5091 VDWAALS = 53023.9654 EELEC = -486089.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 178530.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318178.1317 EKtot = 77991.0211 EPtot = -396169.1528 BOND = 1368.8513 ANGLE = 3765.0038 DIHED = 5380.4017 1-4 NB = 1798.4666 1-4 EEL = 24366.5942 VDWAALS = 52288.8155 EELEC = -485137.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 178531.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318178.9334 EKtot = 78207.7612 EPtot = -396386.6946 BOND = 1413.3400 ANGLE = 3694.8627 DIHED = 5378.0563 1-4 NB = 1816.9884 1-4 EEL = 24348.8319 VDWAALS = 52851.5342 EELEC = -485890.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 178532.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318180.2057 EKtot = 78252.4329 EPtot = -396432.6386 BOND = 1388.3585 ANGLE = 3650.5787 DIHED = 5419.3069 1-4 NB = 1784.4141 1-4 EEL = 24344.1195 VDWAALS = 53082.6451 EELEC = -486102.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 178533.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318179.7507 EKtot = 78012.3080 EPtot = -396192.0587 BOND = 1403.3845 ANGLE = 3790.9408 DIHED = 5409.5658 1-4 NB = 1792.3099 1-4 EEL = 24298.8641 VDWAALS = 52408.3080 EELEC = -485295.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 178534.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318177.6409 EKtot = 78205.5286 EPtot = -396383.1695 BOND = 1439.4145 ANGLE = 3689.9357 DIHED = 5447.2777 1-4 NB = 1790.1138 1-4 EEL = 24358.8073 VDWAALS = 52488.6572 EELEC = -485597.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 178535.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318179.0582 EKtot = 78055.1274 EPtot = -396234.1855 BOND = 1327.4184 ANGLE = 3764.4768 DIHED = 5392.8841 1-4 NB = 1805.3389 1-4 EEL = 24428.4505 VDWAALS = 52298.6572 EELEC = -485251.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 178536.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318179.6814 EKtot = 77827.1678 EPtot = -396006.8492 BOND = 1403.4642 ANGLE = 3714.4945 DIHED = 5440.4081 1-4 NB = 1804.2445 1-4 EEL = 24389.8909 VDWAALS = 52517.8783 EELEC = -485277.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 178537.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318179.6473 EKtot = 78407.2552 EPtot = -396586.9026 BOND = 1433.7222 ANGLE = 3685.0330 DIHED = 5412.8449 1-4 NB = 1790.6059 1-4 EEL = 24325.5066 VDWAALS = 52791.3432 EELEC = -486025.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 178538.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318179.3354 EKtot = 77929.2524 EPtot = -396108.5879 BOND = 1380.2457 ANGLE = 3662.1177 DIHED = 5397.6732 1-4 NB = 1803.7639 1-4 EEL = 24445.4636 VDWAALS = 52194.2207 EELEC = -484992.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 178539.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318180.2060 EKtot = 78217.0603 EPtot = -396397.2662 BOND = 1359.3716 ANGLE = 3720.5164 DIHED = 5402.9516 1-4 NB = 1801.4700 1-4 EEL = 24411.9547 VDWAALS = 52324.1557 EELEC = -485417.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 178540.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318180.2515 EKtot = 78120.8399 EPtot = -396301.0914 BOND = 1371.1174 ANGLE = 3786.3878 DIHED = 5397.1638 1-4 NB = 1804.7864 1-4 EEL = 24377.5386 VDWAALS = 52857.1240 EELEC = -485895.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 178541.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318179.4384 EKtot = 78013.0302 EPtot = -396192.4686 BOND = 1370.2774 ANGLE = 3749.3426 DIHED = 5406.2530 1-4 NB = 1813.4332 1-4 EEL = 24401.5503 VDWAALS = 52964.0286 EELEC = -485897.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 178542.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318180.2212 EKtot = 77978.6163 EPtot = -396158.8375 BOND = 1430.1350 ANGLE = 3723.2319 DIHED = 5397.8831 1-4 NB = 1839.3753 1-4 EEL = 24341.7970 VDWAALS = 52433.2460 EELEC = -485324.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 178543.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318181.1611 EKtot = 78075.3348 EPtot = -396256.4959 BOND = 1380.6674 ANGLE = 3746.5501 DIHED = 5371.4726 1-4 NB = 1801.2121 1-4 EEL = 24342.7856 VDWAALS = 52583.9252 EELEC = -485483.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 178544.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318179.1511 EKtot = 77879.7436 EPtot = -396058.8948 BOND = 1411.2015 ANGLE = 3734.2081 DIHED = 5381.7707 1-4 NB = 1802.5543 1-4 EEL = 24328.4529 VDWAALS = 51692.7176 EELEC = -484409.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 178545.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318179.3226 EKtot = 78238.5787 EPtot = -396417.9013 BOND = 1380.9843 ANGLE = 3776.1363 DIHED = 5374.4306 1-4 NB = 1787.3249 1-4 EEL = 24333.4367 VDWAALS = 52678.2079 EELEC = -485748.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 178546.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318180.4128 EKtot = 78203.5068 EPtot = -396383.9196 BOND = 1367.3252 ANGLE = 3780.2601 DIHED = 5407.2953 1-4 NB = 1795.9545 1-4 EEL = 24378.1927 VDWAALS = 52488.7285 EELEC = -485601.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 178547.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318180.0888 EKtot = 78208.3532 EPtot = -396388.4420 BOND = 1371.2663 ANGLE = 3747.5995 DIHED = 5384.2892 1-4 NB = 1805.1571 1-4 EEL = 24311.3263 VDWAALS = 52271.8728 EELEC = -485279.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 178548.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318180.6205 EKtot = 78303.8804 EPtot = -396484.5009 BOND = 1382.6700 ANGLE = 3652.7793 DIHED = 5384.5209 1-4 NB = 1811.0703 1-4 EEL = 24387.3964 VDWAALS = 52439.6555 EELEC = -485542.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 178549.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318180.7485 EKtot = 78100.5972 EPtot = -396281.3458 BOND = 1398.8376 ANGLE = 3709.8415 DIHED = 5373.4532 1-4 NB = 1790.5806 1-4 EEL = 24420.3262 VDWAALS = 52726.4923 EELEC = -485700.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 178550.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318178.8810 EKtot = 78031.6398 EPtot = -396210.5208 BOND = 1439.5069 ANGLE = 3703.2706 DIHED = 5413.7981 1-4 NB = 1774.5161 1-4 EEL = 24348.5306 VDWAALS = 51653.4625 EELEC = -484543.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 178551.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318180.8541 EKtot = 78114.4562 EPtot = -396295.3103 BOND = 1325.1735 ANGLE = 3775.3311 DIHED = 5407.6468 1-4 NB = 1790.7180 1-4 EEL = 24359.6457 VDWAALS = 52255.3553 EELEC = -485209.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 178552.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318180.0245 EKtot = 78259.0123 EPtot = -396439.0369 BOND = 1463.8417 ANGLE = 3694.8870 DIHED = 5381.1031 1-4 NB = 1778.6815 1-4 EEL = 24325.4382 VDWAALS = 52116.1151 EELEC = -485199.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 178553.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318179.4520 EKtot = 78298.7296 EPtot = -396478.1816 BOND = 1388.2019 ANGLE = 3672.8479 DIHED = 5411.7282 1-4 NB = 1758.4817 1-4 EEL = 24298.1068 VDWAALS = 52664.2594 EELEC = -485671.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7618E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 178554.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318179.3082 EKtot = 78035.5215 EPtot = -396214.8297 BOND = 1363.8017 ANGLE = 3699.6020 DIHED = 5377.1891 1-4 NB = 1808.2099 1-4 EEL = 24388.8888 VDWAALS = 52444.7746 EELEC = -485297.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 178555.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318179.8276 EKtot = 77904.7115 EPtot = -396084.5391 BOND = 1343.4700 ANGLE = 3710.5688 DIHED = 5392.1300 1-4 NB = 1858.2380 1-4 EEL = 24453.2944 VDWAALS = 52703.3949 EELEC = -485545.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 178556.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318179.2030 EKtot = 78254.3710 EPtot = -396433.5740 BOND = 1378.3601 ANGLE = 3711.0037 DIHED = 5367.3615 1-4 NB = 1837.1551 1-4 EEL = 24427.1436 VDWAALS = 52901.4175 EELEC = -486056.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 178557.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318177.6368 EKtot = 77842.7387 EPtot = -396020.3754 BOND = 1418.4255 ANGLE = 3759.4979 DIHED = 5430.0439 1-4 NB = 1764.0755 1-4 EEL = 24334.0843 VDWAALS = 52738.5463 EELEC = -485465.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 178558.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318179.6602 EKtot = 78268.1835 EPtot = -396447.8437 BOND = 1433.0911 ANGLE = 3692.4116 DIHED = 5375.8519 1-4 NB = 1770.8198 1-4 EEL = 24373.9638 VDWAALS = 52288.5466 EELEC = -485382.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 178559.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318179.0883 EKtot = 77978.8456 EPtot = -396157.9339 BOND = 1387.2575 ANGLE = 3779.3076 DIHED = 5406.8095 1-4 NB = 1803.3216 1-4 EEL = 24405.3937 VDWAALS = 53162.2748 EELEC = -486102.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 178560.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318180.8277 EKtot = 78315.2167 EPtot = -396496.0444 BOND = 1419.9892 ANGLE = 3694.0556 DIHED = 5379.6414 1-4 NB = 1803.6089 1-4 EEL = 24284.0039 VDWAALS = 52356.8287 EELEC = -485434.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 178561.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318179.7487 EKtot = 78000.9271 EPtot = -396180.6758 BOND = 1415.4377 ANGLE = 3671.6298 DIHED = 5362.3006 1-4 NB = 1785.6100 1-4 EEL = 24371.2500 VDWAALS = 52082.9028 EELEC = -484869.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 178562.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318179.6388 EKtot = 78066.1701 EPtot = -396245.8089 BOND = 1446.7004 ANGLE = 3741.8529 DIHED = 5357.8954 1-4 NB = 1817.7308 1-4 EEL = 24381.3190 VDWAALS = 52441.9617 EELEC = -485433.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 178563.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318178.5247 EKtot = 77750.8085 EPtot = -395929.3332 BOND = 1475.8538 ANGLE = 3730.4967 DIHED = 5370.4742 1-4 NB = 1779.8028 1-4 EEL = 24344.6174 VDWAALS = 52057.7540 EELEC = -484688.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 178564.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318179.4903 EKtot = 78081.8918 EPtot = -396261.3821 BOND = 1444.0843 ANGLE = 3791.3128 DIHED = 5380.3005 1-4 NB = 1786.4724 1-4 EEL = 24387.7302 VDWAALS = 53033.1321 EELEC = -486084.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 178565.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318178.4509 EKtot = 78000.3104 EPtot = -396178.7613 BOND = 1440.4787 ANGLE = 3789.8419 DIHED = 5380.6702 1-4 NB = 1783.6452 1-4 EEL = 24328.2933 VDWAALS = 52843.6901 EELEC = -485745.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4143E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 178566.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318179.3194 EKtot = 78129.3152 EPtot = -396308.6346 BOND = 1395.7024 ANGLE = 3700.2019 DIHED = 5403.8076 1-4 NB = 1775.3304 1-4 EEL = 24387.3427 VDWAALS = 52688.6813 EELEC = -485659.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 178567.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318180.0485 EKtot = 78347.7376 EPtot = -396527.7861 BOND = 1402.4621 ANGLE = 3699.2464 DIHED = 5363.4627 1-4 NB = 1771.5803 1-4 EEL = 24340.3937 VDWAALS = 53069.2299 EELEC = -486174.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 178568.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318178.9369 EKtot = 78300.6426 EPtot = -396479.5795 BOND = 1402.7306 ANGLE = 3746.5010 DIHED = 5374.0504 1-4 NB = 1777.2403 1-4 EEL = 24285.3312 VDWAALS = 51678.8364 EELEC = -484744.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 178569.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318180.1379 EKtot = 77775.7625 EPtot = -395955.9004 BOND = 1450.2488 ANGLE = 3654.5729 DIHED = 5378.2691 1-4 NB = 1826.7820 1-4 EEL = 24493.6782 VDWAALS = 52482.0647 EELEC = -485241.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 178570.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318180.6089 EKtot = 77898.7589 EPtot = -396079.3677 BOND = 1428.2435 ANGLE = 3718.0517 DIHED = 5367.2077 1-4 NB = 1774.2215 1-4 EEL = 24325.7932 VDWAALS = 52312.2799 EELEC = -485005.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 178571.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318180.7661 EKtot = 78095.3344 EPtot = -396276.1005 BOND = 1387.0680 ANGLE = 3746.4141 DIHED = 5333.8031 1-4 NB = 1785.4420 1-4 EEL = 24309.1403 VDWAALS = 52751.2736 EELEC = -485589.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 178572.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318180.6107 EKtot = 78374.4530 EPtot = -396555.0637 BOND = 1373.1289 ANGLE = 3747.8341 DIHED = 5361.3760 1-4 NB = 1795.1612 1-4 EEL = 24361.5711 VDWAALS = 51842.3724 EELEC = -485036.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 178573.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318178.6735 EKtot = 77982.5664 EPtot = -396161.2399 BOND = 1395.3687 ANGLE = 3745.1028 DIHED = 5428.1807 1-4 NB = 1791.8037 1-4 EEL = 24367.8881 VDWAALS = 52521.3669 EELEC = -485410.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 178574.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318178.7535 EKtot = 78041.6400 EPtot = -396220.3935 BOND = 1407.6687 ANGLE = 3769.6480 DIHED = 5407.8284 1-4 NB = 1788.7336 1-4 EEL = 24347.3874 VDWAALS = 52248.6781 EELEC = -485190.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 178575.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318180.0117 EKtot = 78193.7301 EPtot = -396373.7418 BOND = 1399.1646 ANGLE = 3727.9358 DIHED = 5368.5504 1-4 NB = 1784.4709 1-4 EEL = 24305.3115 VDWAALS = 52132.8487 EELEC = -485092.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 178576.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318181.4626 EKtot = 78201.9428 EPtot = -396383.4054 BOND = 1402.7496 ANGLE = 3673.2282 DIHED = 5394.9432 1-4 NB = 1797.0088 1-4 EEL = 24290.8386 VDWAALS = 52715.9508 EELEC = -485658.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 178577.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318179.6674 EKtot = 77811.0067 EPtot = -395990.6741 BOND = 1404.5227 ANGLE = 3760.3240 DIHED = 5396.4695 1-4 NB = 1808.8848 1-4 EEL = 24305.0898 VDWAALS = 52582.2619 EELEC = -485248.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 178578.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318178.9599 EKtot = 78266.5882 EPtot = -396445.5481 BOND = 1393.0569 ANGLE = 3720.5397 DIHED = 5409.5570 1-4 NB = 1801.1372 1-4 EEL = 24350.7606 VDWAALS = 52279.6602 EELEC = -485400.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 178579.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318179.8506 EKtot = 78024.0898 EPtot = -396203.9404 BOND = 1404.9587 ANGLE = 3687.3644 DIHED = 5380.5834 1-4 NB = 1779.6449 1-4 EEL = 24418.0998 VDWAALS = 52629.3833 EELEC = -485503.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 178580.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318180.7547 EKtot = 78135.0700 EPtot = -396315.8247 BOND = 1385.0724 ANGLE = 3708.1949 DIHED = 5401.0138 1-4 NB = 1776.7824 1-4 EEL = 24370.6071 VDWAALS = 52807.3543 EELEC = -485764.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 178581.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318180.4493 EKtot = 78139.4273 EPtot = -396319.8766 BOND = 1389.5366 ANGLE = 3673.2831 DIHED = 5376.4620 1-4 NB = 1803.0020 1-4 EEL = 24357.2804 VDWAALS = 52818.5337 EELEC = -485737.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 178582.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318178.1213 EKtot = 77675.7978 EPtot = -395853.9191 BOND = 1322.1981 ANGLE = 3742.8129 DIHED = 5381.3005 1-4 NB = 1781.5081 1-4 EEL = 24331.6637 VDWAALS = 52541.2002 EELEC = -484954.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 178583.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318179.0419 EKtot = 77860.4375 EPtot = -396039.4794 BOND = 1438.1085 ANGLE = 3726.6701 DIHED = 5360.4723 1-4 NB = 1788.2300 1-4 EEL = 24352.8016 VDWAALS = 52384.8807 EELEC = -485090.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 178584.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318180.3848 EKtot = 78501.1767 EPtot = -396681.5615 BOND = 1366.1067 ANGLE = 3676.3725 DIHED = 5368.0053 1-4 NB = 1795.8484 1-4 EEL = 24423.9373 VDWAALS = 52527.9665 EELEC = -485839.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7708E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 178585.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318179.1132 EKtot = 77915.5060 EPtot = -396094.6192 BOND = 1360.3177 ANGLE = 3753.1199 DIHED = 5367.3037 1-4 NB = 1799.5625 1-4 EEL = 24338.4792 VDWAALS = 52648.5308 EELEC = -485361.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 178586.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318179.7226 EKtot = 78035.1511 EPtot = -396214.8737 BOND = 1383.1942 ANGLE = 3720.6425 DIHED = 5374.1555 1-4 NB = 1802.1012 1-4 EEL = 24347.5275 VDWAALS = 52718.6863 EELEC = -485561.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 178587.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318180.2265 EKtot = 78272.8753 EPtot = -396453.1018 BOND = 1367.3374 ANGLE = 3628.5852 DIHED = 5384.0836 1-4 NB = 1773.0008 1-4 EEL = 24370.3299 VDWAALS = 52845.4024 EELEC = -485821.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 178588.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318178.8944 EKtot = 77953.6371 EPtot = -396132.5315 BOND = 1374.7102 ANGLE = 3706.5293 DIHED = 5394.7069 1-4 NB = 1753.1672 1-4 EEL = 24327.0988 VDWAALS = 52066.0642 EELEC = -484754.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 178589.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318180.6141 EKtot = 78400.5429 EPtot = -396581.1570 BOND = 1386.1828 ANGLE = 3699.0016 DIHED = 5339.2285 1-4 NB = 1753.0973 1-4 EEL = 24190.3002 VDWAALS = 52744.4052 EELEC = -485693.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 178590.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318179.4683 EKtot = 78415.3872 EPtot = -396594.8554 BOND = 1404.1349 ANGLE = 3803.5697 DIHED = 5375.2972 1-4 NB = 1776.0503 1-4 EEL = 24255.1159 VDWAALS = 52224.9975 EELEC = -485434.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 178591.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318179.3326 EKtot = 78370.9325 EPtot = -396550.2651 BOND = 1330.7341 ANGLE = 3760.7239 DIHED = 5382.8665 1-4 NB = 1769.0422 1-4 EEL = 24269.6969 VDWAALS = 52368.2743 EELEC = -485431.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 178592.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318178.9075 EKtot = 77950.3466 EPtot = -396129.2540 BOND = 1390.8052 ANGLE = 3752.0003 DIHED = 5390.1269 1-4 NB = 1797.3775 1-4 EEL = 24328.8063 VDWAALS = 52679.2223 EELEC = -485467.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 178593.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318180.2659 EKtot = 78232.8060 EPtot = -396413.0719 BOND = 1425.9732 ANGLE = 3736.7315 DIHED = 5398.2676 1-4 NB = 1778.4783 1-4 EEL = 24243.6645 VDWAALS = 52618.5088 EELEC = -485614.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 178594.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318181.0119 EKtot = 78448.4883 EPtot = -396629.5001 BOND = 1344.8817 ANGLE = 3751.7215 DIHED = 5326.9266 1-4 NB = 1817.2579 1-4 EEL = 24307.8257 VDWAALS = 52353.0647 EELEC = -485531.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 178595.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318179.3223 EKtot = 77838.4149 EPtot = -396017.7372 BOND = 1384.9432 ANGLE = 3668.5990 DIHED = 5374.2177 1-4 NB = 1774.2391 1-4 EEL = 24319.7163 VDWAALS = 52442.2989 EELEC = -484981.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 178596.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318181.1497 EKtot = 77974.3192 EPtot = -396155.4689 BOND = 1406.6940 ANGLE = 3675.7710 DIHED = 5414.7094 1-4 NB = 1773.4959 1-4 EEL = 24289.4970 VDWAALS = 52256.1373 EELEC = -484971.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 178597.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318179.3242 EKtot = 78024.3388 EPtot = -396203.6630 BOND = 1375.9465 ANGLE = 3732.5073 DIHED = 5357.6405 1-4 NB = 1771.4691 1-4 EEL = 24296.3576 VDWAALS = 52123.6093 EELEC = -484861.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 178598.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318178.2964 EKtot = 77725.0861 EPtot = -395903.3825 BOND = 1407.1011 ANGLE = 3649.2386 DIHED = 5371.1127 1-4 NB = 1759.1088 1-4 EEL = 24349.0283 VDWAALS = 52734.9819 EELEC = -485173.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 178599.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318179.2226 EKtot = 77922.5496 EPtot = -396101.7722 BOND = 1372.0071 ANGLE = 3750.5539 DIHED = 5346.4727 1-4 NB = 1779.1915 1-4 EEL = 24250.9089 VDWAALS = 52341.7280 EELEC = -484942.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 178600.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318180.7768 EKtot = 78066.2285 EPtot = -396247.0052 BOND = 1370.5181 ANGLE = 3743.0842 DIHED = 5353.6069 1-4 NB = 1803.5536 1-4 EEL = 24276.5046 VDWAALS = 51933.9819 EELEC = -484728.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 178601.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318179.4263 EKtot = 78240.7224 EPtot = -396420.1487 BOND = 1333.6748 ANGLE = 3708.0350 DIHED = 5370.5165 1-4 NB = 1812.3325 1-4 EEL = 24368.6873 VDWAALS = 52457.9797 EELEC = -485471.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 178602.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318179.5907 EKtot = 77882.5568 EPtot = -396062.1476 BOND = 1352.6406 ANGLE = 3706.3126 DIHED = 5400.6665 1-4 NB = 1764.4930 1-4 EEL = 24315.8473 VDWAALS = 52855.4725 EELEC = -485457.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 178603.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318180.3355 EKtot = 77885.0838 EPtot = -396065.4193 BOND = 1359.7073 ANGLE = 3743.1744 DIHED = 5408.8606 1-4 NB = 1768.5514 1-4 EEL = 24247.1693 VDWAALS = 52263.0141 EELEC = -484855.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 178604.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318180.7971 EKtot = 77951.5413 EPtot = -396132.3384 BOND = 1367.2544 ANGLE = 3715.2748 DIHED = 5388.4595 1-4 NB = 1786.1737 1-4 EEL = 24331.9099 VDWAALS = 52074.1659 EELEC = -484795.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 178605.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318181.5508 EKtot = 78424.3389 EPtot = -396605.8897 BOND = 1354.2047 ANGLE = 3604.3569 DIHED = 5400.6492 1-4 NB = 1827.6531 1-4 EEL = 24307.2181 VDWAALS = 53063.1240 EELEC = -486163.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 178606.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318179.2593 EKtot = 78035.1909 EPtot = -396214.4502 BOND = 1400.9258 ANGLE = 3698.6201 DIHED = 5378.3255 1-4 NB = 1812.6186 1-4 EEL = 24373.5368 VDWAALS = 52480.9272 EELEC = -485359.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 178607.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318179.3002 EKtot = 77860.9040 EPtot = -396040.2042 BOND = 1403.2679 ANGLE = 3614.2503 DIHED = 5376.8565 1-4 NB = 1775.5423 1-4 EEL = 24308.0533 VDWAALS = 51809.7628 EELEC = -484327.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 178608.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318178.5310 EKtot = 78098.5649 EPtot = -396277.0958 BOND = 1345.4803 ANGLE = 3691.4326 DIHED = 5373.8813 1-4 NB = 1783.1050 1-4 EEL = 24296.3703 VDWAALS = 52838.1213 EELEC = -485605.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 178609.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318178.5267 EKtot = 77946.8407 EPtot = -396125.3674 BOND = 1405.6833 ANGLE = 3724.1211 DIHED = 5425.0950 1-4 NB = 1748.8325 1-4 EEL = 24246.0594 VDWAALS = 52656.0154 EELEC = -485331.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 178610.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318180.6082 EKtot = 78175.2229 EPtot = -396355.8311 BOND = 1394.7278 ANGLE = 3675.0543 DIHED = 5377.3941 1-4 NB = 1786.3607 1-4 EEL = 24326.3304 VDWAALS = 52658.9333 EELEC = -485574.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 178611.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318180.3817 EKtot = 78488.3127 EPtot = -396668.6944 BOND = 1404.9421 ANGLE = 3696.8652 DIHED = 5402.4291 1-4 NB = 1801.4528 1-4 EEL = 24367.3798 VDWAALS = 52236.2654 EELEC = -485578.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 178612.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318180.3327 EKtot = 78346.3704 EPtot = -396526.7031 BOND = 1365.6338 ANGLE = 3683.3067 DIHED = 5371.9923 1-4 NB = 1811.1453 1-4 EEL = 24375.5010 VDWAALS = 52032.7562 EELEC = -485167.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 178613.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318177.8121 EKtot = 77755.5175 EPtot = -395933.3296 BOND = 1374.8397 ANGLE = 3725.7181 DIHED = 5366.2502 1-4 NB = 1800.8265 1-4 EEL = 24378.4242 VDWAALS = 52549.4422 EELEC = -485128.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 178614.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318179.0072 EKtot = 78144.2526 EPtot = -396323.2598 BOND = 1392.5367 ANGLE = 3736.4335 DIHED = 5426.0296 1-4 NB = 1812.2277 1-4 EEL = 24372.5737 VDWAALS = 52527.9575 EELEC = -485591.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 178615.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318179.0331 EKtot = 78250.1033 EPtot = -396429.1364 BOND = 1395.1505 ANGLE = 3782.5378 DIHED = 5376.0224 1-4 NB = 1784.5644 1-4 EEL = 24340.1702 VDWAALS = 52598.4327 EELEC = -485706.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 178616.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318179.7005 EKtot = 78046.8917 EPtot = -396226.5922 BOND = 1408.5844 ANGLE = 3689.9387 DIHED = 5381.4713 1-4 NB = 1803.3533 1-4 EEL = 24333.3781 VDWAALS = 52280.7650 EELEC = -485124.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 178617.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318178.7488 EKtot = 77984.5224 EPtot = -396163.2712 BOND = 1346.0345 ANGLE = 3740.3683 DIHED = 5413.0441 1-4 NB = 1757.0317 1-4 EEL = 24278.9402 VDWAALS = 51588.5746 EELEC = -484287.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 178618.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318178.0172 EKtot = 77860.7435 EPtot = -396038.7607 BOND = 1362.7029 ANGLE = 3749.1740 DIHED = 5375.0120 1-4 NB = 1778.7409 1-4 EEL = 24315.4904 VDWAALS = 52261.8272 EELEC = -484881.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 178619.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318178.2341 EKtot = 78251.4313 EPtot = -396429.6654 BOND = 1441.0584 ANGLE = 3670.4935 DIHED = 5382.7255 1-4 NB = 1774.1610 1-4 EEL = 24281.9291 VDWAALS = 52691.1762 EELEC = -485671.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 178620.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318178.4423 EKtot = 77859.8188 EPtot = -396038.2612 BOND = 1418.4199 ANGLE = 3751.6749 DIHED = 5382.9846 1-4 NB = 1778.0664 1-4 EEL = 24298.4159 VDWAALS = 52541.9712 EELEC = -485209.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 178621.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318178.9192 EKtot = 77958.2848 EPtot = -396137.2040 BOND = 1435.7480 ANGLE = 3644.8774 DIHED = 5353.5754 1-4 NB = 1809.3896 1-4 EEL = 24354.6417 VDWAALS = 52166.6076 EELEC = -484902.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 178622.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318179.9012 EKtot = 78259.3355 EPtot = -396439.2367 BOND = 1376.9989 ANGLE = 3710.9493 DIHED = 5313.3001 1-4 NB = 1797.0625 1-4 EEL = 24363.1981 VDWAALS = 52696.2310 EELEC = -485696.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 178623.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318179.6871 EKtot = 78217.3251 EPtot = -396397.0122 BOND = 1389.7331 ANGLE = 3711.1666 DIHED = 5383.3255 1-4 NB = 1797.4424 1-4 EEL = 24350.0872 VDWAALS = 52695.2824 EELEC = -485724.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 178624.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318181.1090 EKtot = 78216.2067 EPtot = -396397.3157 BOND = 1394.7463 ANGLE = 3658.2784 DIHED = 5350.4674 1-4 NB = 1776.6494 1-4 EEL = 24307.7401 VDWAALS = 52564.2803 EELEC = -485449.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 178625.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318182.2002 EKtot = 77955.6298 EPtot = -396137.8300 BOND = 1377.7231 ANGLE = 3684.8590 DIHED = 5416.7984 1-4 NB = 1808.2718 1-4 EEL = 24374.7553 VDWAALS = 52845.5385 EELEC = -485645.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 178626.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318179.8631 EKtot = 78326.1363 EPtot = -396505.9994 BOND = 1442.6528 ANGLE = 3719.2022 DIHED = 5355.4267 1-4 NB = 1778.3854 1-4 EEL = 24374.3584 VDWAALS = 52266.1596 EELEC = -485442.1846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 178627.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318180.7597 EKtot = 78295.3210 EPtot = -396476.0807 BOND = 1455.8849 ANGLE = 3756.0257 DIHED = 5368.3100 1-4 NB = 1756.5910 1-4 EEL = 24290.2482 VDWAALS = 52346.6879 EELEC = -485449.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 178628.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318178.3708 EKtot = 78106.0287 EPtot = -396284.3995 BOND = 1392.6461 ANGLE = 3716.5714 DIHED = 5377.4833 1-4 NB = 1809.9246 1-4 EEL = 24304.4445 VDWAALS = 53082.8389 EELEC = -485968.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 178629.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318179.6955 EKtot = 78070.5221 EPtot = -396250.2176 BOND = 1438.9684 ANGLE = 3735.7573 DIHED = 5375.9043 1-4 NB = 1802.3491 1-4 EEL = 24329.7995 VDWAALS = 52306.3377 EELEC = -485239.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 178630.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318179.9709 EKtot = 78288.9097 EPtot = -396468.8806 BOND = 1411.2344 ANGLE = 3716.5111 DIHED = 5374.6609 1-4 NB = 1800.0100 1-4 EEL = 24299.2224 VDWAALS = 52572.0773 EELEC = -485642.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 178631.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.1356 EKtot = 78141.3083 EPtot = -396320.4439 BOND = 1336.8001 ANGLE = 3734.6286 DIHED = 5359.3600 1-4 NB = 1818.4171 1-4 EEL = 24379.5737 VDWAALS = 52582.8280 EELEC = -485532.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 178632.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318180.1691 EKtot = 78224.3195 EPtot = -396404.4887 BOND = 1360.6504 ANGLE = 3691.8553 DIHED = 5435.2478 1-4 NB = 1778.8768 1-4 EEL = 24363.9839 VDWAALS = 52348.5790 EELEC = -485383.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 178633.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318179.9502 EKtot = 78327.3308 EPtot = -396507.2809 BOND = 1442.4298 ANGLE = 3744.7783 DIHED = 5391.5924 1-4 NB = 1798.5314 1-4 EEL = 24337.3446 VDWAALS = 52395.8986 EELEC = -485617.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 178634.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318179.6929 EKtot = 78139.0448 EPtot = -396318.7377 BOND = 1353.1813 ANGLE = 3713.2568 DIHED = 5398.2665 1-4 NB = 1806.4413 1-4 EEL = 24399.1152 VDWAALS = 52519.0950 EELEC = -485508.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 178635.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318179.6936 EKtot = 78328.6076 EPtot = -396508.3012 BOND = 1357.6948 ANGLE = 3747.8911 DIHED = 5418.8203 1-4 NB = 1792.2621 1-4 EEL = 24304.7109 VDWAALS = 52481.8145 EELEC = -485611.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 178636.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318180.7100 EKtot = 78378.9606 EPtot = -396559.6706 BOND = 1338.9656 ANGLE = 3683.9004 DIHED = 5346.8040 1-4 NB = 1811.7478 1-4 EEL = 24439.2398 VDWAALS = 52159.7770 EELEC = -485340.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 178637.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318178.8225 EKtot = 78289.5792 EPtot = -396468.4017 BOND = 1404.8870 ANGLE = 3712.5037 DIHED = 5386.5603 1-4 NB = 1793.5018 1-4 EEL = 24388.5037 VDWAALS = 52610.6677 EELEC = -485765.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 178638.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318177.9795 EKtot = 78009.1777 EPtot = -396187.1573 BOND = 1395.9276 ANGLE = 3762.2717 DIHED = 5394.8267 1-4 NB = 1804.2332 1-4 EEL = 24368.4244 VDWAALS = 52639.5005 EELEC = -485552.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 178639.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318179.3264 EKtot = 77802.8153 EPtot = -395982.1417 BOND = 1403.1898 ANGLE = 3638.2397 DIHED = 5410.4208 1-4 NB = 1769.4479 1-4 EEL = 24395.1731 VDWAALS = 52007.5023 EELEC = -484606.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 178640.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318180.1208 EKtot = 78237.2079 EPtot = -396417.3288 BOND = 1398.3408 ANGLE = 3719.0156 DIHED = 5347.5492 1-4 NB = 1801.0353 1-4 EEL = 24310.5519 VDWAALS = 51944.6327 EELEC = -484938.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 178641.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318181.0863 EKtot = 78238.0783 EPtot = -396419.1646 BOND = 1431.7957 ANGLE = 3672.1955 DIHED = 5345.6292 1-4 NB = 1780.9569 1-4 EEL = 24302.3905 VDWAALS = 52446.5630 EELEC = -485398.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 178642.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318178.7669 EKtot = 77990.9389 EPtot = -396169.7058 BOND = 1447.2760 ANGLE = 3645.6527 DIHED = 5420.8939 1-4 NB = 1777.8714 1-4 EEL = 24337.1359 VDWAALS = 52643.9101 EELEC = -485442.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 178643.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318180.7799 EKtot = 78161.7101 EPtot = -396342.4901 BOND = 1425.0688 ANGLE = 3666.8684 DIHED = 5368.1701 1-4 NB = 1807.7276 1-4 EEL = 24342.0874 VDWAALS = 52144.7280 EELEC = -485097.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 178644.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318179.3508 EKtot = 78543.9447 EPtot = -396723.2956 BOND = 1366.1659 ANGLE = 3663.7779 DIHED = 5412.1394 1-4 NB = 1811.2260 1-4 EEL = 24378.8750 VDWAALS = 52396.1859 EELEC = -485751.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 178645.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318179.4844 EKtot = 78229.3481 EPtot = -396408.8326 BOND = 1370.5921 ANGLE = 3644.9419 DIHED = 5428.4124 1-4 NB = 1757.5605 1-4 EEL = 24374.3432 VDWAALS = 52358.8258 EELEC = -485343.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 178646.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318179.0955 EKtot = 77854.4399 EPtot = -396033.5355 BOND = 1364.1902 ANGLE = 3636.8507 DIHED = 5329.7360 1-4 NB = 1776.7326 1-4 EEL = 24403.1581 VDWAALS = 52520.9918 EELEC = -485065.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 178647.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318180.3268 EKtot = 78149.8908 EPtot = -396330.2177 BOND = 1378.4003 ANGLE = 3695.9472 DIHED = 5395.2119 1-4 NB = 1769.0253 1-4 EEL = 24265.2547 VDWAALS = 52311.3573 EELEC = -485145.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 178648.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318179.5522 EKtot = 77926.0789 EPtot = -396105.6311 BOND = 1372.0039 ANGLE = 3773.6516 DIHED = 5360.1744 1-4 NB = 1793.4330 1-4 EEL = 24365.0819 VDWAALS = 53246.1870 EELEC = -486016.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 178649.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318180.5995 EKtot = 78262.1336 EPtot = -396442.7331 BOND = 1426.5488 ANGLE = 3661.8607 DIHED = 5356.8310 1-4 NB = 1745.7265 1-4 EEL = 24335.7786 VDWAALS = 52925.7580 EELEC = -485895.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 178650.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318179.5655 EKtot = 78215.6884 EPtot = -396395.2538 BOND = 1393.1583 ANGLE = 3698.5817 DIHED = 5367.3165 1-4 NB = 1789.1573 1-4 EEL = 24430.9321 VDWAALS = 52752.1795 EELEC = -485826.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 178651.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318178.9103 EKtot = 78126.6709 EPtot = -396305.5812 BOND = 1371.9647 ANGLE = 3674.6524 DIHED = 5407.6148 1-4 NB = 1796.7499 1-4 EEL = 24384.7114 VDWAALS = 51981.9840 EELEC = -484923.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 178652.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318180.4642 EKtot = 78449.9829 EPtot = -396630.4471 BOND = 1381.0314 ANGLE = 3629.9691 DIHED = 5391.7628 1-4 NB = 1779.6269 1-4 EEL = 24352.8561 VDWAALS = 52009.3696 EELEC = -485175.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2770E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 178653.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318177.9900 EKtot = 78178.9022 EPtot = -396356.8922 BOND = 1341.5430 ANGLE = 3785.3755 DIHED = 5327.6830 1-4 NB = 1761.7959 1-4 EEL = 24342.9855 VDWAALS = 52369.4750 EELEC = -485285.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 178654.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318178.5809 EKtot = 78039.8939 EPtot = -396218.4748 BOND = 1391.8495 ANGLE = 3688.1879 DIHED = 5325.6985 1-4 NB = 1800.0514 1-4 EEL = 24374.8240 VDWAALS = 52525.7030 EELEC = -485324.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 178655.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318178.7486 EKtot = 78118.5484 EPtot = -396297.2971 BOND = 1409.1733 ANGLE = 3726.1220 DIHED = 5370.2715 1-4 NB = 1817.6291 1-4 EEL = 24344.3696 VDWAALS = 52223.3622 EELEC = -485188.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 178656.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318179.6459 EKtot = 78009.7395 EPtot = -396189.3853 BOND = 1434.4013 ANGLE = 3665.1166 DIHED = 5395.0320 1-4 NB = 1765.8073 1-4 EEL = 24329.3584 VDWAALS = 52269.7669 EELEC = -485048.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 178657.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318179.1436 EKtot = 78248.2496 EPtot = -396427.3932 BOND = 1337.9406 ANGLE = 3694.4400 DIHED = 5402.8282 1-4 NB = 1814.4474 1-4 EEL = 24411.4455 VDWAALS = 52664.0772 EELEC = -485752.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 178658.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318179.2029 EKtot = 78078.9311 EPtot = -396258.1340 BOND = 1336.1191 ANGLE = 3702.0534 DIHED = 5399.0202 1-4 NB = 1801.9614 1-4 EEL = 24417.0719 VDWAALS = 52238.6352 EELEC = -485152.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 178659.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318179.0475 EKtot = 78106.3012 EPtot = -396285.3487 BOND = 1356.1359 ANGLE = 3687.6720 DIHED = 5372.7270 1-4 NB = 1767.7830 1-4 EEL = 24305.7875 VDWAALS = 53397.5446 EELEC = -486172.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 178660.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318179.5992 EKtot = 78092.3797 EPtot = -396271.9789 BOND = 1321.0220 ANGLE = 3713.5216 DIHED = 5369.7078 1-4 NB = 1760.2190 1-4 EEL = 24313.9913 VDWAALS = 52965.8995 EELEC = -485716.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 178661.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318178.2408 EKtot = 78320.2953 EPtot = -396498.5361 BOND = 1361.1289 ANGLE = 3762.2207 DIHED = 5346.3511 1-4 NB = 1808.8371 1-4 EEL = 24372.0163 VDWAALS = 52536.7572 EELEC = -485685.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 178662.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318179.8036 EKtot = 78025.9918 EPtot = -396205.7953 BOND = 1373.7998 ANGLE = 3661.2816 DIHED = 5367.3576 1-4 NB = 1769.7298 1-4 EEL = 24315.6551 VDWAALS = 52185.2603 EELEC = -484878.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 178663.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318180.1640 EKtot = 78237.2095 EPtot = -396417.3734 BOND = 1348.9708 ANGLE = 3661.9717 DIHED = 5376.6455 1-4 NB = 1785.2344 1-4 EEL = 24394.4023 VDWAALS = 52340.6668 EELEC = -485325.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 178664.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318177.6530 EKtot = 77899.1024 EPtot = -396076.7554 BOND = 1375.5506 ANGLE = 3680.4650 DIHED = 5370.3859 1-4 NB = 1797.7590 1-4 EEL = 24320.3822 VDWAALS = 52222.2261 EELEC = -484843.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 178665.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318180.3150 EKtot = 78337.9348 EPtot = -396518.2498 BOND = 1325.5376 ANGLE = 3655.2329 DIHED = 5375.9238 1-4 NB = 1797.1006 1-4 EEL = 24415.5123 VDWAALS = 51963.5219 EELEC = -485051.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 178666.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318180.7902 EKtot = 78583.2940 EPtot = -396764.0841 BOND = 1419.7643 ANGLE = 3623.3529 DIHED = 5424.6111 1-4 NB = 1819.6507 1-4 EEL = 24348.3516 VDWAALS = 52920.2884 EELEC = -486320.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 178667.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318180.0216 EKtot = 77963.0587 EPtot = -396143.0803 BOND = 1353.6002 ANGLE = 3698.1558 DIHED = 5370.7661 1-4 NB = 1769.4179 1-4 EEL = 24406.2607 VDWAALS = 52444.9573 EELEC = -485186.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 178668.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318178.7808 EKtot = 78281.7387 EPtot = -396460.5195 BOND = 1374.8020 ANGLE = 3771.0107 DIHED = 5405.3142 1-4 NB = 1780.7462 1-4 EEL = 24319.3747 VDWAALS = 52998.1576 EELEC = -486109.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 178669.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318179.6082 EKtot = 78189.9645 EPtot = -396369.5726 BOND = 1388.0319 ANGLE = 3652.0517 DIHED = 5350.6150 1-4 NB = 1786.8427 1-4 EEL = 24388.1852 VDWAALS = 52931.3026 EELEC = -485866.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 178670.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318178.5365 EKtot = 77929.5495 EPtot = -396108.0860 BOND = 1395.0703 ANGLE = 3681.7853 DIHED = 5369.1397 1-4 NB = 1771.8070 1-4 EEL = 24334.5244 VDWAALS = 52477.5933 EELEC = -485138.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 178671.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318180.4485 EKtot = 78259.6285 EPtot = -396440.0770 BOND = 1315.8566 ANGLE = 3667.1325 DIHED = 5437.8320 1-4 NB = 1785.1439 1-4 EEL = 24380.5813 VDWAALS = 52440.3565 EELEC = -485466.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 178672.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318178.7805 EKtot = 78151.0982 EPtot = -396329.8787 BOND = 1398.7046 ANGLE = 3619.3187 DIHED = 5397.8023 1-4 NB = 1786.3825 1-4 EEL = 24355.7443 VDWAALS = 52551.9864 EELEC = -485439.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 178673.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318180.0906 EKtot = 78389.2370 EPtot = -396569.3276 BOND = 1361.4002 ANGLE = 3630.4975 DIHED = 5379.9231 1-4 NB = 1800.5432 1-4 EEL = 24298.8179 VDWAALS = 52955.5442 EELEC = -485996.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 178674.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318178.1321 EKtot = 78143.6557 EPtot = -396321.7878 BOND = 1353.1576 ANGLE = 3774.5905 DIHED = 5404.0485 1-4 NB = 1771.3673 1-4 EEL = 24313.3685 VDWAALS = 52990.4745 EELEC = -485928.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 178675.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318180.2868 EKtot = 77932.9805 EPtot = -396113.2673 BOND = 1407.5617 ANGLE = 3603.8315 DIHED = 5457.7836 1-4 NB = 1774.7320 1-4 EEL = 24392.8776 VDWAALS = 52273.1242 EELEC = -485023.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 178676.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318180.5712 EKtot = 78114.5544 EPtot = -396295.1256 BOND = 1320.2356 ANGLE = 3683.4946 DIHED = 5405.7301 1-4 NB = 1790.9222 1-4 EEL = 24351.3859 VDWAALS = 52869.4711 EELEC = -485716.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 178677.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318181.4680 EKtot = 78225.7218 EPtot = -396407.1898 BOND = 1382.2590 ANGLE = 3756.6722 DIHED = 5363.3557 1-4 NB = 1791.8360 1-4 EEL = 24356.2846 VDWAALS = 51935.2902 EELEC = -484992.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 178678.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318180.0248 EKtot = 78170.2426 EPtot = -396350.2674 BOND = 1399.6879 ANGLE = 3642.4872 DIHED = 5397.0683 1-4 NB = 1828.5139 1-4 EEL = 24397.6710 VDWAALS = 52252.5788 EELEC = -485268.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 178679.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318178.7965 EKtot = 78149.5085 EPtot = -396328.3050 BOND = 1386.3623 ANGLE = 3711.7887 DIHED = 5404.9540 1-4 NB = 1787.0314 1-4 EEL = 24383.3274 VDWAALS = 51902.4946 EELEC = -484904.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 178680.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318178.8480 EKtot = 77998.8746 EPtot = -396177.7226 BOND = 1380.9749 ANGLE = 3779.7553 DIHED = 5395.5739 1-4 NB = 1761.4021 1-4 EEL = 24409.6128 VDWAALS = 52408.6095 EELEC = -485313.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 178681.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318181.1722 EKtot = 78555.3378 EPtot = -396736.5100 BOND = 1375.3608 ANGLE = 3669.5566 DIHED = 5362.7671 1-4 NB = 1775.1028 1-4 EEL = 24302.4772 VDWAALS = 52726.3632 EELEC = -485948.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 178682.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318180.9718 EKtot = 78022.0638 EPtot = -396203.0355 BOND = 1415.9156 ANGLE = 3662.9212 DIHED = 5357.1835 1-4 NB = 1781.6592 1-4 EEL = 24351.8631 VDWAALS = 52929.8874 EELEC = -485702.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 178683.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318180.2494 EKtot = 78184.0340 EPtot = -396364.2834 BOND = 1416.1812 ANGLE = 3673.1098 DIHED = 5414.3477 1-4 NB = 1779.5082 1-4 EEL = 24365.3576 VDWAALS = 52875.0095 EELEC = -485887.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 178684.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318181.6588 EKtot = 78260.8136 EPtot = -396442.4724 BOND = 1377.9760 ANGLE = 3736.6540 DIHED = 5389.8552 1-4 NB = 1783.5339 1-4 EEL = 24349.9823 VDWAALS = 52934.6672 EELEC = -486015.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 178685.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318179.9950 EKtot = 78062.5976 EPtot = -396242.5926 BOND = 1315.8285 ANGLE = 3653.4505 DIHED = 5406.0389 1-4 NB = 1819.8680 1-4 EEL = 24426.9362 VDWAALS = 52008.1494 EELEC = -484872.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 178686.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318180.0019 EKtot = 77794.5283 EPtot = -395974.5302 BOND = 1349.8860 ANGLE = 3664.5605 DIHED = 5425.5987 1-4 NB = 1773.8118 1-4 EEL = 24336.7779 VDWAALS = 52058.4751 EELEC = -484583.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 178687.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318179.5476 EKtot = 78139.7517 EPtot = -396319.2993 BOND = 1322.6718 ANGLE = 3735.7798 DIHED = 5420.8071 1-4 NB = 1792.3210 1-4 EEL = 24362.0473 VDWAALS = 52927.0011 EELEC = -485879.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 178688.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318178.6121 EKtot = 77799.7540 EPtot = -395978.3662 BOND = 1431.2217 ANGLE = 3709.3182 DIHED = 5385.0230 1-4 NB = 1780.9784 1-4 EEL = 24288.0938 VDWAALS = 52616.2306 EELEC = -485189.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 178689.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318179.6431 EKtot = 78169.3335 EPtot = -396348.9766 BOND = 1350.3606 ANGLE = 3750.9890 DIHED = 5429.9698 1-4 NB = 1746.8820 1-4 EEL = 24336.2121 VDWAALS = 52461.6675 EELEC = -485425.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 178690.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318178.7748 EKtot = 78032.0022 EPtot = -396210.7770 BOND = 1444.7235 ANGLE = 3747.2121 DIHED = 5392.5555 1-4 NB = 1750.4905 1-4 EEL = 24310.2724 VDWAALS = 52756.1033 EELEC = -485612.1343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 178691.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318177.9719 EKtot = 77961.8732 EPtot = -396139.8451 BOND = 1401.6059 ANGLE = 3678.8912 DIHED = 5418.8262 1-4 NB = 1784.9502 1-4 EEL = 24369.0342 VDWAALS = 52592.3384 EELEC = -485385.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 178692.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318179.1653 EKtot = 78096.2343 EPtot = -396275.3997 BOND = 1364.9083 ANGLE = 3812.7094 DIHED = 5355.0582 1-4 NB = 1804.1507 1-4 EEL = 24305.5088 VDWAALS = 52540.5590 EELEC = -485458.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 178693.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318179.2852 EKtot = 78241.0871 EPtot = -396420.3723 BOND = 1385.6704 ANGLE = 3731.8569 DIHED = 5358.7244 1-4 NB = 1756.8461 1-4 EEL = 24331.3995 VDWAALS = 52360.4221 EELEC = -485345.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 178694.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318179.2318 EKtot = 78175.9050 EPtot = -396355.1368 BOND = 1385.8212 ANGLE = 3737.8704 DIHED = 5400.9574 1-4 NB = 1790.0190 1-4 EEL = 24384.6525 VDWAALS = 52743.2166 EELEC = -485797.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 178695.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318179.7564 EKtot = 77789.7656 EPtot = -395969.5221 BOND = 1379.4755 ANGLE = 3694.9719 DIHED = 5415.7077 1-4 NB = 1782.9652 1-4 EEL = 24352.7533 VDWAALS = 52151.9198 EELEC = -484747.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 178696.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318178.7604 EKtot = 77759.0613 EPtot = -395937.8217 BOND = 1399.1696 ANGLE = 3651.8982 DIHED = 5382.7055 1-4 NB = 1829.5176 1-4 EEL = 24440.5020 VDWAALS = 52424.7697 EELEC = -485066.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 178697.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318179.9398 EKtot = 77956.1104 EPtot = -396136.0502 BOND = 1404.2819 ANGLE = 3590.0652 DIHED = 5403.3377 1-4 NB = 1815.5664 1-4 EEL = 24390.4483 VDWAALS = 51925.2967 EELEC = -484665.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 178698.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318178.9856 EKtot = 78041.0433 EPtot = -396220.0290 BOND = 1391.4693 ANGLE = 3683.7647 DIHED = 5385.5445 1-4 NB = 1767.6067 1-4 EEL = 24350.2803 VDWAALS = 52613.8919 EELEC = -485412.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 178699.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318178.1452 EKtot = 77893.7462 EPtot = -396071.8914 BOND = 1429.9041 ANGLE = 3690.9944 DIHED = 5405.4974 1-4 NB = 1776.9440 1-4 EEL = 24362.6138 VDWAALS = 52249.1428 EELEC = -484986.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 178700.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318177.6097 EKtot = 77779.9137 EPtot = -395957.5234 BOND = 1429.0357 ANGLE = 3680.2434 DIHED = 5368.1629 1-4 NB = 1759.3440 1-4 EEL = 24387.5975 VDWAALS = 52201.3321 EELEC = -484783.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 178701.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318179.4756 EKtot = 78083.0977 EPtot = -396262.5733 BOND = 1403.5437 ANGLE = 3684.7643 DIHED = 5386.7964 1-4 NB = 1805.2969 1-4 EEL = 24391.5120 VDWAALS = 52263.2484 EELEC = -485197.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 178702.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318178.4619 EKtot = 78054.1642 EPtot = -396232.6261 BOND = 1429.5200 ANGLE = 3699.9126 DIHED = 5361.9512 1-4 NB = 1801.3604 1-4 EEL = 24341.5954 VDWAALS = 52706.7924 EELEC = -485573.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 178703.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318179.2665 EKtot = 78136.5092 EPtot = -396315.7756 BOND = 1427.5783 ANGLE = 3767.6359 DIHED = 5361.8366 1-4 NB = 1794.4924 1-4 EEL = 24385.5062 VDWAALS = 52319.2105 EELEC = -485372.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 178704.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318179.7719 EKtot = 77800.8126 EPtot = -395980.5845 BOND = 1366.5352 ANGLE = 3735.0321 DIHED = 5403.8581 1-4 NB = 1788.1055 1-4 EEL = 24324.8171 VDWAALS = 53074.4644 EELEC = -485673.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 178705.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318178.6950 EKtot = 77871.7116 EPtot = -396050.4067 BOND = 1398.8778 ANGLE = 3750.7817 DIHED = 5372.4903 1-4 NB = 1822.8015 1-4 EEL = 24379.6364 VDWAALS = 52075.7027 EELEC = -484850.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 178706.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318180.1361 EKtot = 78380.7733 EPtot = -396560.9094 BOND = 1423.8090 ANGLE = 3713.0491 DIHED = 5363.6822 1-4 NB = 1792.9485 1-4 EEL = 24408.3949 VDWAALS = 52946.8766 EELEC = -486209.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 178707.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318178.5580 EKtot = 77976.0834 EPtot = -396154.6414 BOND = 1419.2043 ANGLE = 3708.0327 DIHED = 5366.8645 1-4 NB = 1787.8928 1-4 EEL = 24371.7066 VDWAALS = 52422.7803 EELEC = -485231.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 178708.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318180.3825 EKtot = 78304.2775 EPtot = -396484.6600 BOND = 1369.9942 ANGLE = 3665.6232 DIHED = 5357.7666 1-4 NB = 1797.2368 1-4 EEL = 24404.1946 VDWAALS = 52757.4933 EELEC = -485836.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 178709.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318180.3837 EKtot = 78467.9509 EPtot = -396648.3347 BOND = 1352.1892 ANGLE = 3641.1672 DIHED = 5341.1443 1-4 NB = 1802.4464 1-4 EEL = 24397.7720 VDWAALS = 52437.3544 EELEC = -485620.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 178710.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318179.9127 EKtot = 78139.1925 EPtot = -396319.1052 BOND = 1391.1083 ANGLE = 3640.6133 DIHED = 5405.7474 1-4 NB = 1792.3421 1-4 EEL = 24406.3565 VDWAALS = 52454.3458 EELEC = -485409.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 178711.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318180.2406 EKtot = 78410.5228 EPtot = -396590.7634 BOND = 1368.5943 ANGLE = 3656.9234 DIHED = 5332.7309 1-4 NB = 1805.4026 1-4 EEL = 24349.7637 VDWAALS = 52449.7189 EELEC = -485553.8972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 178712.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318180.0541 EKtot = 77920.7005 EPtot = -396100.7546 BOND = 1376.2447 ANGLE = 3693.3957 DIHED = 5366.8602 1-4 NB = 1782.7588 1-4 EEL = 24414.0453 VDWAALS = 52358.9949 EELEC = -485093.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 178713.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318179.6197 EKtot = 78135.1772 EPtot = -396314.7969 BOND = 1374.4111 ANGLE = 3676.5372 DIHED = 5380.8750 1-4 NB = 1788.1285 1-4 EEL = 24367.7724 VDWAALS = 52841.8205 EELEC = -485744.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9653E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 178714.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -318181.2184 EKtot = 78580.1623 EPtot = -396761.3807 BOND = 1331.0289 ANGLE = 3610.0798 DIHED = 5367.8047 1-4 NB = 1806.9030 1-4 EEL = 24390.5579 VDWAALS = 52654.4763 EELEC = -485922.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 178715.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318179.8677 EKtot = 77925.0871 EPtot = -396104.9548 BOND = 1375.6898 ANGLE = 3684.1667 DIHED = 5341.7145 1-4 NB = 1782.7008 1-4 EEL = 24386.2958 VDWAALS = 51907.4163 EELEC = -484582.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 178716.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318180.2892 EKtot = 78019.2685 EPtot = -396199.5577 BOND = 1442.5114 ANGLE = 3691.7632 DIHED = 5394.1971 1-4 NB = 1789.2929 1-4 EEL = 24367.4918 VDWAALS = 52107.1825 EELEC = -484991.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 178717.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318181.0921 EKtot = 78314.7498 EPtot = -396495.8419 BOND = 1414.0302 ANGLE = 3647.0228 DIHED = 5362.6821 1-4 NB = 1778.4886 1-4 EEL = 24383.8009 VDWAALS = 52433.4148 EELEC = -485515.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 178718.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318177.5638 EKtot = 77716.1077 EPtot = -395893.6716 BOND = 1387.3086 ANGLE = 3749.6438 DIHED = 5352.8581 1-4 NB = 1823.3533 1-4 EEL = 24394.1726 VDWAALS = 52014.5208 EELEC = -484615.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 178719.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318180.7630 EKtot = 78175.4226 EPtot = -396356.1855 BOND = 1360.2302 ANGLE = 3659.0401 DIHED = 5419.0804 1-4 NB = 1806.6267 1-4 EEL = 24417.2464 VDWAALS = 52711.6851 EELEC = -485730.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 178720.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318180.6964 EKtot = 78082.7309 EPtot = -396263.4272 BOND = 1352.2949 ANGLE = 3705.0485 DIHED = 5358.2874 1-4 NB = 1801.7742 1-4 EEL = 24369.1784 VDWAALS = 52665.7795 EELEC = -485515.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 178721.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318180.0960 EKtot = 77897.0480 EPtot = -396077.1441 BOND = 1373.0384 ANGLE = 3706.3196 DIHED = 5426.2356 1-4 NB = 1774.8231 1-4 EEL = 24345.7495 VDWAALS = 52847.5706 EELEC = -485550.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 178722.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318177.8826 EKtot = 78136.6266 EPtot = -396314.5092 BOND = 1363.6980 ANGLE = 3705.6970 DIHED = 5423.8885 1-4 NB = 1775.0658 1-4 EEL = 24327.4224 VDWAALS = 52204.2938 EELEC = -485114.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 178723.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318178.8897 EKtot = 77889.5991 EPtot = -396068.4888 BOND = 1360.8979 ANGLE = 3710.3152 DIHED = 5376.3774 1-4 NB = 1798.4283 1-4 EEL = 24405.3956 VDWAALS = 52615.3111 EELEC = -485335.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 178724.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318180.5205 EKtot = 78105.2353 EPtot = -396285.7559 BOND = 1395.3070 ANGLE = 3738.1499 DIHED = 5347.6654 1-4 NB = 1802.3329 1-4 EEL = 24374.5920 VDWAALS = 52968.6401 EELEC = -485912.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 178725.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318177.4203 EKtot = 77777.4334 EPtot = -395954.8536 BOND = 1402.7549 ANGLE = 3757.6147 DIHED = 5421.8008 1-4 NB = 1773.0791 1-4 EEL = 24386.9560 VDWAALS = 52700.6368 EELEC = -485397.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 178726.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318179.2063 EKtot = 78314.3212 EPtot = -396493.5274 BOND = 1406.2515 ANGLE = 3641.0820 DIHED = 5429.2407 1-4 NB = 1797.0696 1-4 EEL = 24441.4742 VDWAALS = 52061.7067 EELEC = -485270.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3415E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 178727.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318178.6470 EKtot = 78083.5447 EPtot = -396262.1917 BOND = 1451.2637 ANGLE = 3686.7564 DIHED = 5381.0814 1-4 NB = 1765.2422 1-4 EEL = 24395.2404 VDWAALS = 52223.0778 EELEC = -485164.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 178728.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318179.8007 EKtot = 78439.5357 EPtot = -396619.3363 BOND = 1381.5238 ANGLE = 3659.4294 DIHED = 5386.1684 1-4 NB = 1770.5627 1-4 EEL = 24392.3731 VDWAALS = 52313.3814 EELEC = -485522.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 178729.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318178.9404 EKtot = 78165.7063 EPtot = -396344.6467 BOND = 1431.4863 ANGLE = 3661.1344 DIHED = 5399.0622 1-4 NB = 1800.2559 1-4 EEL = 24373.4285 VDWAALS = 52765.7122 EELEC = -485775.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 178730.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318178.2504 EKtot = 77966.4950 EPtot = -396144.7455 BOND = 1382.4097 ANGLE = 3704.9659 DIHED = 5363.0872 1-4 NB = 1812.6414 1-4 EEL = 24420.2524 VDWAALS = 52315.9503 EELEC = -485144.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 178731.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318179.7523 EKtot = 77991.2903 EPtot = -396171.0426 BOND = 1359.0860 ANGLE = 3729.9233 DIHED = 5387.4003 1-4 NB = 1774.7873 1-4 EEL = 24462.8039 VDWAALS = 52105.4440 EELEC = -484990.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 178732.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318180.2654 EKtot = 78321.5358 EPtot = -396501.8012 BOND = 1403.0216 ANGLE = 3683.1552 DIHED = 5411.5325 1-4 NB = 1780.0081 1-4 EEL = 24384.2609 VDWAALS = 52035.1005 EELEC = -485198.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 178733.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318179.6637 EKtot = 77959.2482 EPtot = -396138.9120 BOND = 1375.2191 ANGLE = 3711.8528 DIHED = 5347.7858 1-4 NB = 1833.9218 1-4 EEL = 24519.4836 VDWAALS = 52066.6481 EELEC = -484993.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 178734.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318178.0645 EKtot = 78227.4708 EPtot = -396405.5353 BOND = 1374.9733 ANGLE = 3746.2138 DIHED = 5351.9741 1-4 NB = 1769.6371 1-4 EEL = 24341.6186 VDWAALS = 52646.7334 EELEC = -485636.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 178735.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318179.3191 EKtot = 78138.3279 EPtot = -396317.6470 BOND = 1392.8947 ANGLE = 3640.5935 DIHED = 5346.2321 1-4 NB = 1777.6032 1-4 EEL = 24411.1567 VDWAALS = 52082.0390 EELEC = -484968.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 178736.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318179.5793 EKtot = 77995.9410 EPtot = -396175.5203 BOND = 1377.8303 ANGLE = 3618.6527 DIHED = 5360.6507 1-4 NB = 1795.1979 1-4 EEL = 24414.6010 VDWAALS = 52206.9211 EELEC = -484949.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 178737.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318178.1337 EKtot = 77941.3919 EPtot = -396119.5256 BOND = 1384.1669 ANGLE = 3693.8873 DIHED = 5381.0324 1-4 NB = 1777.5559 1-4 EEL = 24411.0226 VDWAALS = 52568.3187 EELEC = -485335.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 178738.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318176.9899 EKtot = 78105.7049 EPtot = -396282.6948 BOND = 1378.0386 ANGLE = 3687.7030 DIHED = 5406.3613 1-4 NB = 1779.3121 1-4 EEL = 24451.6328 VDWAALS = 52603.3093 EELEC = -485589.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 178739.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318179.8666 EKtot = 78287.5195 EPtot = -396467.3861 BOND = 1384.4390 ANGLE = 3654.7610 DIHED = 5363.8734 1-4 NB = 1779.1095 1-4 EEL = 24458.0446 VDWAALS = 52777.4459 EELEC = -485885.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 178740.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318178.6695 EKtot = 77834.3033 EPtot = -396012.9727 BOND = 1461.5087 ANGLE = 3769.3695 DIHED = 5402.1776 1-4 NB = 1754.1812 1-4 EEL = 24374.4317 VDWAALS = 52734.3702 EELEC = -485509.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 178741.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318180.2610 EKtot = 78059.2844 EPtot = -396239.5454 BOND = 1372.3391 ANGLE = 3735.0008 DIHED = 5347.2496 1-4 NB = 1808.3947 1-4 EEL = 24345.9824 VDWAALS = 51948.9406 EELEC = -484797.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 178742.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318177.4920 EKtot = 78033.6629 EPtot = -396211.1548 BOND = 1409.6160 ANGLE = 3706.6063 DIHED = 5331.4958 1-4 NB = 1779.9368 1-4 EEL = 24395.2629 VDWAALS = 52392.4513 EELEC = -485226.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 178743.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318178.0971 EKtot = 77928.7859 EPtot = -396106.8830 BOND = 1364.7559 ANGLE = 3769.5428 DIHED = 5401.3040 1-4 NB = 1782.1731 1-4 EEL = 24382.0085 VDWAALS = 52203.6090 EELEC = -485010.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 178744.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318178.1687 EKtot = 77997.7337 EPtot = -396175.9024 BOND = 1347.4993 ANGLE = 3744.6592 DIHED = 5355.5519 1-4 NB = 1773.2958 1-4 EEL = 24353.7553 VDWAALS = 52637.3915 EELEC = -485388.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 178745.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318179.0519 EKtot = 77920.9840 EPtot = -396100.0359 BOND = 1418.1842 ANGLE = 3684.8244 DIHED = 5354.5529 1-4 NB = 1784.9064 1-4 EEL = 24356.6600 VDWAALS = 51513.9603 EELEC = -484213.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 178746.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318178.6404 EKtot = 77910.3559 EPtot = -396088.9963 BOND = 1396.1906 ANGLE = 3713.0045 DIHED = 5377.4288 1-4 NB = 1792.3595 1-4 EEL = 24322.1014 VDWAALS = 52166.7192 EELEC = -484856.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 178747.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318180.0260 EKtot = 78352.9510 EPtot = -396532.9769 BOND = 1428.8508 ANGLE = 3627.2036 DIHED = 5404.1555 1-4 NB = 1778.1482 1-4 EEL = 24331.9972 VDWAALS = 52322.4657 EELEC = -485425.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 178748.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318179.3358 EKtot = 78145.3702 EPtot = -396324.7061 BOND = 1401.0419 ANGLE = 3704.0431 DIHED = 5374.6625 1-4 NB = 1778.4802 1-4 EEL = 24366.7430 VDWAALS = 52937.0404 EELEC = -485886.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 178749.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318178.8664 EKtot = 77972.5362 EPtot = -396151.4026 BOND = 1367.4767 ANGLE = 3737.2792 DIHED = 5426.5536 1-4 NB = 1767.8769 1-4 EEL = 24343.5229 VDWAALS = 52172.9556 EELEC = -484967.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 178750.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318178.9993 EKtot = 77990.0040 EPtot = -396169.0033 BOND = 1384.7551 ANGLE = 3669.5920 DIHED = 5379.2723 1-4 NB = 1792.3885 1-4 EEL = 24429.3653 VDWAALS = 52706.6886 EELEC = -485531.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 178751.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318178.2202 EKtot = 77942.9519 EPtot = -396121.1720 BOND = 1415.5540 ANGLE = 3734.3251 DIHED = 5366.1557 1-4 NB = 1767.3054 1-4 EEL = 24343.7526 VDWAALS = 52239.7810 EELEC = -484988.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 178752.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318177.7869 EKtot = 77981.3383 EPtot = -396159.1251 BOND = 1379.9122 ANGLE = 3710.8830 DIHED = 5349.0893 1-4 NB = 1796.5315 1-4 EEL = 24393.6946 VDWAALS = 51809.3410 EELEC = -484598.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 178753.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318179.6523 EKtot = 77871.3698 EPtot = -396051.0221 BOND = 1375.5121 ANGLE = 3736.8647 DIHED = 5339.1801 1-4 NB = 1780.7444 1-4 EEL = 24300.2758 VDWAALS = 51960.1948 EELEC = -484543.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 178754.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318178.6188 EKtot = 78014.3310 EPtot = -396192.9498 BOND = 1417.8199 ANGLE = 3700.8487 DIHED = 5368.4060 1-4 NB = 1769.9380 1-4 EEL = 24351.8259 VDWAALS = 52092.8854 EELEC = -484894.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 178755.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318179.1827 EKtot = 78355.9627 EPtot = -396535.1454 BOND = 1433.1471 ANGLE = 3574.5971 DIHED = 5366.7707 1-4 NB = 1791.5158 1-4 EEL = 24281.7164 VDWAALS = 52842.8362 EELEC = -485825.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 178756.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318180.3038 EKtot = 78048.2756 EPtot = -396228.5794 BOND = 1432.2914 ANGLE = 3643.6188 DIHED = 5438.0975 1-4 NB = 1797.0408 1-4 EEL = 24343.4872 VDWAALS = 52741.6404 EELEC = -485624.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 178757.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318177.1440 EKtot = 77956.7556 EPtot = -396133.8997 BOND = 1380.4110 ANGLE = 3712.2927 DIHED = 5388.8516 1-4 NB = 1774.3647 1-4 EEL = 24328.0054 VDWAALS = 51748.2641 EELEC = -484466.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 178758.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318178.9116 EKtot = 78118.9337 EPtot = -396297.8453 BOND = 1374.7745 ANGLE = 3718.2264 DIHED = 5360.3140 1-4 NB = 1784.0292 1-4 EEL = 24393.1914 VDWAALS = 52188.4612 EELEC = -485116.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 178759.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318177.4396 EKtot = 77788.0005 EPtot = -395965.4400 BOND = 1362.6798 ANGLE = 3728.2471 DIHED = 5337.3732 1-4 NB = 1773.3284 1-4 EEL = 24356.7241 VDWAALS = 52455.9878 EELEC = -484979.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 178760.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318180.4069 EKtot = 78435.2103 EPtot = -396615.6173 BOND = 1386.6520 ANGLE = 3771.0920 DIHED = 5378.2340 1-4 NB = 1789.0709 1-4 EEL = 24365.9167 VDWAALS = 52398.3328 EELEC = -485704.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 178761.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318179.4772 EKtot = 78170.3041 EPtot = -396349.7814 BOND = 1391.5930 ANGLE = 3659.7351 DIHED = 5317.2806 1-4 NB = 1789.4091 1-4 EEL = 24350.1187 VDWAALS = 51980.6537 EELEC = -484838.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 178762.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318178.7945 EKtot = 78072.6730 EPtot = -396251.4675 BOND = 1437.2094 ANGLE = 3589.1383 DIHED = 5331.6817 1-4 NB = 1772.6101 1-4 EEL = 24316.6255 VDWAALS = 53098.6821 EELEC = -485797.4146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 178763.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318179.8876 EKtot = 78325.5019 EPtot = -396505.3896 BOND = 1367.0144 ANGLE = 3668.4248 DIHED = 5345.7798 1-4 NB = 1809.8967 1-4 EEL = 24327.4471 VDWAALS = 52506.6476 EELEC = -485530.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 178764.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318178.4088 EKtot = 77808.2384 EPtot = -395986.6472 BOND = 1375.6962 ANGLE = 3696.1225 DIHED = 5402.2123 1-4 NB = 1816.2700 1-4 EEL = 24385.8917 VDWAALS = 51714.1502 EELEC = -484376.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 178765.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318180.1845 EKtot = 78339.1313 EPtot = -396519.3158 BOND = 1391.8636 ANGLE = 3708.6563 DIHED = 5368.3755 1-4 NB = 1818.9907 1-4 EEL = 24361.7938 VDWAALS = 52793.8947 EELEC = -485962.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6242E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 178766.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318179.0620 EKtot = 78030.1218 EPtot = -396209.1838 BOND = 1372.8475 ANGLE = 3778.0316 DIHED = 5418.9492 1-4 NB = 1811.6105 1-4 EEL = 24378.7437 VDWAALS = 52595.6916 EELEC = -485565.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 178767.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318178.8369 EKtot = 78160.2399 EPtot = -396339.0767 BOND = 1371.1059 ANGLE = 3674.1422 DIHED = 5406.2584 1-4 NB = 1805.0102 1-4 EEL = 24402.7232 VDWAALS = 52108.6228 EELEC = -485106.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 178768.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318178.6842 EKtot = 78075.5047 EPtot = -396254.1889 BOND = 1400.8301 ANGLE = 3726.7702 DIHED = 5353.4990 1-4 NB = 1775.2179 1-4 EEL = 24379.8248 VDWAALS = 53153.3999 EELEC = -486043.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 178769.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318179.3038 EKtot = 77911.4079 EPtot = -396090.7117 BOND = 1398.8226 ANGLE = 3684.1618 DIHED = 5406.5751 1-4 NB = 1802.7746 1-4 EEL = 24321.7213 VDWAALS = 52224.1178 EELEC = -484928.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 178770.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318180.5081 EKtot = 78230.9828 EPtot = -396411.4908 BOND = 1361.0976 ANGLE = 3778.2968 DIHED = 5394.4593 1-4 NB = 1813.0413 1-4 EEL = 24401.4938 VDWAALS = 52227.4408 EELEC = -485387.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 178771.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318179.7335 EKtot = 78109.5278 EPtot = -396289.2613 BOND = 1388.1849 ANGLE = 3737.8435 DIHED = 5397.3747 1-4 NB = 1798.7030 1-4 EEL = 24358.1189 VDWAALS = 52293.4217 EELEC = -485262.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 178772.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318177.9696 EKtot = 78305.8161 EPtot = -396483.7857 BOND = 1417.5390 ANGLE = 3672.9956 DIHED = 5398.4986 1-4 NB = 1795.1942 1-4 EEL = 24385.8741 VDWAALS = 52943.5558 EELEC = -486097.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 178773.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318180.2568 EKtot = 78305.3398 EPtot = -396485.5966 BOND = 1447.0987 ANGLE = 3717.4563 DIHED = 5372.9837 1-4 NB = 1824.4433 1-4 EEL = 24299.0719 VDWAALS = 53019.9518 EELEC = -486166.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 178774.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318179.1824 EKtot = 77833.7755 EPtot = -396012.9580 BOND = 1377.0909 ANGLE = 3709.9871 DIHED = 5372.9929 1-4 NB = 1803.7357 1-4 EEL = 24304.6111 VDWAALS = 52363.5940 EELEC = -484944.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 178775.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318180.2728 EKtot = 78101.8018 EPtot = -396282.0746 BOND = 1358.1269 ANGLE = 3749.8717 DIHED = 5393.2953 1-4 NB = 1777.1142 1-4 EEL = 24348.6688 VDWAALS = 51782.3978 EELEC = -484691.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 178776.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318179.3349 EKtot = 78164.6771 EPtot = -396344.0120 BOND = 1429.8825 ANGLE = 3755.4557 DIHED = 5396.0553 1-4 NB = 1755.8022 1-4 EEL = 24378.2242 VDWAALS = 52872.7648 EELEC = -485932.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 178777.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318177.8091 EKtot = 78103.6028 EPtot = -396281.4119 BOND = 1421.1798 ANGLE = 3739.0970 DIHED = 5374.1618 1-4 NB = 1787.7033 1-4 EEL = 24350.5344 VDWAALS = 52793.3709 EELEC = -485747.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 178778.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318181.1415 EKtot = 78216.7090 EPtot = -396397.8505 BOND = 1436.6058 ANGLE = 3623.7756 DIHED = 5440.1709 1-4 NB = 1791.2307 1-4 EEL = 24434.4927 VDWAALS = 52084.4076 EELEC = -485208.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 178779.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318178.5911 EKtot = 78214.3103 EPtot = -396392.9014 BOND = 1447.4905 ANGLE = 3745.0645 DIHED = 5381.5002 1-4 NB = 1794.8195 1-4 EEL = 24430.6921 VDWAALS = 52765.0651 EELEC = -485957.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6862E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 178780.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318180.8851 EKtot = 78177.3508 EPtot = -396358.2359 BOND = 1398.2994 ANGLE = 3729.5016 DIHED = 5400.7730 1-4 NB = 1825.9929 1-4 EEL = 24284.6527 VDWAALS = 52578.7965 EELEC = -485576.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 178781.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318178.1111 EKtot = 78017.2509 EPtot = -396195.3621 BOND = 1334.3470 ANGLE = 3695.7192 DIHED = 5369.3601 1-4 NB = 1796.9502 1-4 EEL = 24415.0818 VDWAALS = 52255.0222 EELEC = -485061.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 178782.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318177.7973 EKtot = 78054.8756 EPtot = -396232.6730 BOND = 1401.2091 ANGLE = 3643.9951 DIHED = 5348.9491 1-4 NB = 1830.7744 1-4 EEL = 24368.5731 VDWAALS = 52253.9816 EELEC = -485080.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2895E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 178783.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318181.3734 EKtot = 78310.0579 EPtot = -396491.4313 BOND = 1372.0743 ANGLE = 3665.3463 DIHED = 5387.3633 1-4 NB = 1789.7147 1-4 EEL = 24360.1060 VDWAALS = 52800.2941 EELEC = -485866.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 178784.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318180.3588 EKtot = 78029.9582 EPtot = -396210.3169 BOND = 1401.4413 ANGLE = 3709.3427 DIHED = 5359.7503 1-4 NB = 1786.9507 1-4 EEL = 24292.3821 VDWAALS = 52369.2390 EELEC = -485129.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 178785.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318179.7388 EKtot = 78187.9045 EPtot = -396367.6433 BOND = 1319.9111 ANGLE = 3729.7774 DIHED = 5412.9939 1-4 NB = 1787.6942 1-4 EEL = 24362.3317 VDWAALS = 52067.0183 EELEC = -485047.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 178786.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318178.6981 EKtot = 78094.7370 EPtot = -396273.4351 BOND = 1376.8828 ANGLE = 3743.6168 DIHED = 5431.6446 1-4 NB = 1788.1810 1-4 EEL = 24340.8697 VDWAALS = 52037.9357 EELEC = -484992.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 178787.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318179.6533 EKtot = 78013.2990 EPtot = -396192.9523 BOND = 1421.4959 ANGLE = 3726.1721 DIHED = 5368.4243 1-4 NB = 1750.6377 1-4 EEL = 24369.7729 VDWAALS = 52233.1290 EELEC = -485062.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 178788.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318179.8806 EKtot = 77869.9541 EPtot = -396049.8347 BOND = 1429.9186 ANGLE = 3673.3885 DIHED = 5400.6272 1-4 NB = 1767.8572 1-4 EEL = 24386.5042 VDWAALS = 52014.9202 EELEC = -484723.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 178789.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318178.6159 EKtot = 78094.7241 EPtot = -396273.3400 BOND = 1443.0233 ANGLE = 3704.6502 DIHED = 5318.2660 1-4 NB = 1782.4407 1-4 EEL = 24410.9482 VDWAALS = 52043.3751 EELEC = -484976.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 178790.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318179.9472 EKtot = 77715.9672 EPtot = -395895.9144 BOND = 1355.5485 ANGLE = 3709.5084 DIHED = 5383.2585 1-4 NB = 1783.2441 1-4 EEL = 24433.5131 VDWAALS = 52654.3780 EELEC = -485215.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 178791.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318180.8244 EKtot = 78171.5891 EPtot = -396352.4135 BOND = 1422.6813 ANGLE = 3732.7503 DIHED = 5362.7701 1-4 NB = 1765.8129 1-4 EEL = 24427.0024 VDWAALS = 52485.0815 EELEC = -485548.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 178792.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318179.0507 EKtot = 77980.6684 EPtot = -396159.7192 BOND = 1367.8548 ANGLE = 3719.0781 DIHED = 5382.6403 1-4 NB = 1790.9613 1-4 EEL = 24428.3398 VDWAALS = 52842.7650 EELEC = -485691.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 178793.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318178.4597 EKtot = 77833.2582 EPtot = -396011.7179 BOND = 1323.6384 ANGLE = 3666.1854 DIHED = 5391.8710 1-4 NB = 1789.3567 1-4 EEL = 24445.6122 VDWAALS = 51963.5538 EELEC = -484591.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 178794.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318179.6439 EKtot = 78242.9597 EPtot = -396422.6036 BOND = 1387.3458 ANGLE = 3635.9448 DIHED = 5404.6887 1-4 NB = 1772.7437 1-4 EEL = 24439.6913 VDWAALS = 53142.6962 EELEC = -486205.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 178795.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318178.7370 EKtot = 78169.4914 EPtot = -396348.2285 BOND = 1368.9622 ANGLE = 3638.4375 DIHED = 5432.7607 1-4 NB = 1793.8134 1-4 EEL = 24412.2068 VDWAALS = 52797.7674 EELEC = -485792.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 178796.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318178.4481 EKtot = 77975.3394 EPtot = -396153.7876 BOND = 1374.4043 ANGLE = 3670.1551 DIHED = 5370.6965 1-4 NB = 1836.5749 1-4 EEL = 24414.4914 VDWAALS = 52441.6600 EELEC = -485261.7697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 178797.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318178.4007 EKtot = 77922.6404 EPtot = -396101.0412 BOND = 1373.5416 ANGLE = 3700.3819 DIHED = 5436.0755 1-4 NB = 1818.8140 1-4 EEL = 24423.2843 VDWAALS = 52286.5397 EELEC = -485139.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 178798.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318179.3243 EKtot = 77811.9873 EPtot = -395991.3116 BOND = 1376.3080 ANGLE = 3747.2737 DIHED = 5341.4391 1-4 NB = 1830.0049 1-4 EEL = 24423.2004 VDWAALS = 52394.0976 EELEC = -485103.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 178799.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318179.2326 EKtot = 78053.6083 EPtot = -396232.8408 BOND = 1384.0769 ANGLE = 3697.6420 DIHED = 5349.0130 1-4 NB = 1783.3809 1-4 EEL = 24414.5068 VDWAALS = 51838.0676 EELEC = -484699.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 178800.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318179.2682 EKtot = 78252.3674 EPtot = -396431.6355 BOND = 1396.1300 ANGLE = 3787.0398 DIHED = 5422.4292 1-4 NB = 1797.9630 1-4 EEL = 24380.9975 VDWAALS = 52670.9172 EELEC = -485887.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9558E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 178800.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318179.8664 EKtot = 78098.8362 EPtot = -396278.7025 BOND = 1390.7293 ANGLE = 3698.6774 DIHED = 5383.1379 1-4 NB = 1788.2568 1-4 EEL = 24347.1542 VDWAALS = 52460.3687 EELEC = -485347.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 178800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 1.0166 EKtot = 172.9213 EPtot = 173.3081 BOND = 29.7545 ANGLE = 45.4476 DIHED = 25.5539 1-4 NB = 18.4205 1-4 EEL = 45.0351 VDWAALS = 311.3694 EELEC = 374.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0910 Ewald error estimate: 0.4321E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10972.66 35.08 | Nonbond 19593.79 62.64 | Bond 3.48 0.01 | Angle 28.78 0.09 | Dihedral 115.80 0.37 | Shake 152.85 0.49 | RunMD 412.65 1.32 | Other 1.20 0.00 | ------------------------------ | Total 31281.22 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 862.85 2.76 | Build List 912.12 2.92 | --------------------------------- | Total 1774.98 5.67 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11364.44 36.33 | Exclude Masked 229.44 0.73 | Other 1206.35 3.86 | --------------------------------- | Total 12800.22 40.92 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 359.50 1.15 | Grid Charges 299.83 0.96 | Scalar Sum 1310.16 4.19 | Gradient Sum 462.68 1.48 | FFT 2531.93 8.09 | --------------------------------- | Total 4964.11 15.87 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 44.45 0.14 | Image Reassign 9.50 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 54.02 0.17 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 30856.02 seconds | Master Total CPU time: 30857.03 seconds 8.57 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 32828 seconds | Master Total wall time: 32829 seconds 9.12 hours