------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/15/2009 at 02:36:44 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod54.out | INPCRD: 116_1XCK_apo_temp350_prod53.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod54.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod54.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 77600.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 77601.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526797.2483 EKtot = 533253.9388 EPtot = -2060051.1871 BOND = 22060.4218 ANGLE = 58824.4485 DIHED = 77398.7188 1-4 NB = 25677.5000 1-4 EEL = 341138.5010 VDWAALS = 217634.4141 EELEC = -2802785.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 77602.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526796.6487 EKtot = 532431.1792 EPtot = -2059227.8279 BOND = 22187.3235 ANGLE = 58719.1977 DIHED = 77478.6370 1-4 NB = 25688.3573 1-4 EEL = 341269.3632 VDWAALS = 216390.9833 EELEC = -2800961.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 77603.000 TEMP(K) = 347.54 PRESS = 0.0 Etot = -1526794.0876 EKtot = 531644.8659 EPtot = -2058438.9535 BOND = 21972.9962 ANGLE = 59023.1381 DIHED = 77449.7197 1-4 NB = 25787.1257 1-4 EEL = 341087.3758 VDWAALS = 216116.2510 EELEC = -2799875.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 77604.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526796.7034 EKtot = 532806.6234 EPtot = -2059603.3268 BOND = 22214.6953 ANGLE = 58704.0923 DIHED = 77462.3029 1-4 NB = 25666.6963 1-4 EEL = 341271.8190 VDWAALS = 217306.0324 EELEC = -2802228.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 77605.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526793.4018 EKtot = 532669.4364 EPtot = -2059462.8382 BOND = 22153.4529 ANGLE = 58811.0616 DIHED = 77518.5766 1-4 NB = 25683.0373 1-4 EEL = 341030.7791 VDWAALS = 217226.2575 EELEC = -2801886.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 77606.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526793.6083 EKtot = 533123.2570 EPtot = -2059916.8653 BOND = 22102.6193 ANGLE = 58442.3643 DIHED = 77656.4653 1-4 NB = 25714.2285 1-4 EEL = 341281.0657 VDWAALS = 217389.5825 EELEC = -2802503.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 77607.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526795.7243 EKtot = 532688.5942 EPtot = -2059484.3185 BOND = 22463.8072 ANGLE = 58417.2884 DIHED = 77356.5329 1-4 NB = 25603.3885 1-4 EEL = 341057.4468 VDWAALS = 217227.6573 EELEC = -2801610.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 77608.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526792.8518 EKtot = 533505.3425 EPtot = -2060298.1943 BOND = 22018.9857 ANGLE = 58864.3109 DIHED = 77285.6478 1-4 NB = 25726.3813 1-4 EEL = 341019.7074 VDWAALS = 217857.8350 EELEC = -2803071.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 77609.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526795.0882 EKtot = 532347.9405 EPtot = -2059143.0288 BOND = 22113.0832 ANGLE = 58601.7874 DIHED = 77450.8299 1-4 NB = 25550.4417 1-4 EEL = 341066.0928 VDWAALS = 217242.3054 EELEC = -2801167.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 77610.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526796.6963 EKtot = 533231.1242 EPtot = -2060027.8205 BOND = 21891.9227 ANGLE = 58604.1493 DIHED = 77238.1768 1-4 NB = 25702.4795 1-4 EEL = 341024.5438 VDWAALS = 217335.8726 EELEC = -2801824.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 77611.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526795.0065 EKtot = 532707.5922 EPtot = -2059502.5988 BOND = 21916.1565 ANGLE = 58881.6883 DIHED = 77232.3939 1-4 NB = 25730.1003 1-4 EEL = 341390.7781 VDWAALS = 217418.3721 EELEC = -2802072.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 77612.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526798.5221 EKtot = 533286.7704 EPtot = -2060085.2924 BOND = 22198.6694 ANGLE = 58865.3031 DIHED = 77288.6975 1-4 NB = 25648.1570 1-4 EEL = 341017.8040 VDWAALS = 217757.3752 EELEC = -2802861.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 77613.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526806.8042 EKtot = 533363.7642 EPtot = -2060170.5684 BOND = 22188.9162 ANGLE = 58588.1139 DIHED = 77372.2690 1-4 NB = 25645.0253 1-4 EEL = 341091.2303 VDWAALS = 216994.8017 EELEC = -2802050.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 77614.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526800.0839 EKtot = 532764.2639 EPtot = -2059564.3479 BOND = 22113.0098 ANGLE = 58689.1696 DIHED = 77289.5404 1-4 NB = 25770.1845 1-4 EEL = 341286.9349 VDWAALS = 216011.0097 EELEC = -2800724.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 77615.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526793.9564 EKtot = 532784.4093 EPtot = -2059578.3657 BOND = 22239.3767 ANGLE = 58797.6777 DIHED = 77363.5343 1-4 NB = 25733.3360 1-4 EEL = 341178.6785 VDWAALS = 217306.0250 EELEC = -2802196.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 77616.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526797.9085 EKtot = 532976.3323 EPtot = -2059774.2408 BOND = 22227.2419 ANGLE = 58574.8046 DIHED = 77417.4072 1-4 NB = 25710.5501 1-4 EEL = 341195.4395 VDWAALS = 217171.1792 EELEC = -2802070.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 77617.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526796.5331 EKtot = 532795.8864 EPtot = -2059592.4195 BOND = 22119.7659 ANGLE = 58734.8345 DIHED = 77433.9853 1-4 NB = 25683.7767 1-4 EEL = 341210.9039 VDWAALS = 217163.4974 EELEC = -2801939.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 77618.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526787.6104 EKtot = 533405.9043 EPtot = -2060193.5147 BOND = 21972.4114 ANGLE = 58686.3015 DIHED = 77584.5152 1-4 NB = 25717.5733 1-4 EEL = 341217.3208 VDWAALS = 218435.4338 EELEC = -2803807.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 77619.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526790.2815 EKtot = 532610.4461 EPtot = -2059400.7276 BOND = 22087.7832 ANGLE = 58497.4848 DIHED = 77314.5126 1-4 NB = 25657.2017 1-4 EEL = 341163.3516 VDWAALS = 217299.0978 EELEC = -2801420.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 77620.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526797.4934 EKtot = 532705.8126 EPtot = -2059503.3060 BOND = 22152.7022 ANGLE = 58311.4018 DIHED = 77359.2739 1-4 NB = 25650.5372 1-4 EEL = 340931.7653 VDWAALS = 216560.4087 EELEC = -2800469.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 77621.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526794.1175 EKtot = 533097.4181 EPtot = -2059891.5356 BOND = 21905.5407 ANGLE = 58426.2321 DIHED = 77316.8509 1-4 NB = 25652.1374 1-4 EEL = 341153.7776 VDWAALS = 216552.3420 EELEC = -2800898.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 77622.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526790.7716 EKtot = 533350.9675 EPtot = -2060141.7392 BOND = 22184.4175 ANGLE = 58735.3333 DIHED = 77463.5213 1-4 NB = 25724.4941 1-4 EEL = 341394.5805 VDWAALS = 218095.9771 EELEC = -2803740.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 77623.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526795.3977 EKtot = 533857.1953 EPtot = -2060652.5930 BOND = 22001.7605 ANGLE = 58695.1700 DIHED = 77253.3417 1-4 NB = 25775.2765 1-4 EEL = 341305.1982 VDWAALS = 217177.1002 EELEC = -2802860.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 77624.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526796.1688 EKtot = 532494.4704 EPtot = -2059290.6392 BOND = 22179.4909 ANGLE = 58595.7653 DIHED = 77470.2741 1-4 NB = 25779.8426 1-4 EEL = 341653.9383 VDWAALS = 216969.4783 EELEC = -2801939.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 77625.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526791.5992 EKtot = 533235.9692 EPtot = -2060027.5683 BOND = 22104.9395 ANGLE = 58886.0018 DIHED = 77362.3000 1-4 NB = 25706.4984 1-4 EEL = 341299.6535 VDWAALS = 217853.2358 EELEC = -2803240.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 77626.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526789.3794 EKtot = 533565.7716 EPtot = -2060355.1509 BOND = 21978.5765 ANGLE = 58867.6674 DIHED = 77336.5803 1-4 NB = 25765.5296 1-4 EEL = 341368.7239 VDWAALS = 219121.8126 EELEC = -2804794.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 77627.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526796.9174 EKtot = 533160.9933 EPtot = -2059957.9108 BOND = 22222.3104 ANGLE = 58560.9019 DIHED = 77419.0148 1-4 NB = 25798.0195 1-4 EEL = 341128.1801 VDWAALS = 215152.8221 EELEC = -2800239.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 77628.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526794.8301 EKtot = 533247.4618 EPtot = -2060042.2919 BOND = 22163.5543 ANGLE = 58600.7997 DIHED = 77432.5848 1-4 NB = 25580.0578 1-4 EEL = 341136.6580 VDWAALS = 215951.1142 EELEC = -2800907.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 77629.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526793.3335 EKtot = 532841.5166 EPtot = -2059634.8501 BOND = 22228.2716 ANGLE = 58550.2838 DIHED = 77346.9491 1-4 NB = 25670.4922 1-4 EEL = 341450.6285 VDWAALS = 216884.7617 EELEC = -2801766.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 77630.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526802.7253 EKtot = 533787.2888 EPtot = -2060590.0141 BOND = 22045.5555 ANGLE = 58531.7807 DIHED = 77489.3323 1-4 NB = 25691.5385 1-4 EEL = 341060.2578 VDWAALS = 216814.7805 EELEC = -2802223.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 77631.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526799.3930 EKtot = 533059.7086 EPtot = -2059859.1016 BOND = 21936.7762 ANGLE = 58681.7221 DIHED = 77380.2182 1-4 NB = 25806.3077 1-4 EEL = 341577.2807 VDWAALS = 216502.8377 EELEC = -2801744.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 77632.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526799.9032 EKtot = 533413.2743 EPtot = -2060213.1774 BOND = 22052.0954 ANGLE = 58764.0524 DIHED = 77213.9786 1-4 NB = 25629.0051 1-4 EEL = 341054.2360 VDWAALS = 217571.6713 EELEC = -2802498.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 77633.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526795.4482 EKtot = 533039.6632 EPtot = -2059835.1114 BOND = 22182.0981 ANGLE = 58585.3618 DIHED = 77415.4631 1-4 NB = 25740.6109 1-4 EEL = 341255.0500 VDWAALS = 217573.8185 EELEC = -2802587.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 77634.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526799.1238 EKtot = 532867.8905 EPtot = -2059667.0143 BOND = 21884.3193 ANGLE = 58566.9862 DIHED = 77398.3583 1-4 NB = 25700.8151 1-4 EEL = 341351.9135 VDWAALS = 217902.5628 EELEC = -2802471.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 77635.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526796.5000 EKtot = 532474.8616 EPtot = -2059271.3616 BOND = 22109.1986 ANGLE = 58848.1346 DIHED = 77674.4712 1-4 NB = 25645.6549 1-4 EEL = 341090.7913 VDWAALS = 217533.1336 EELEC = -2802172.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 77636.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526798.1106 EKtot = 532801.5083 EPtot = -2059599.6189 BOND = 22065.1919 ANGLE = 58575.5381 DIHED = 77371.7821 1-4 NB = 25665.9300 1-4 EEL = 341330.7669 VDWAALS = 217228.4085 EELEC = -2801837.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 77637.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526791.6512 EKtot = 532805.3611 EPtot = -2059597.0122 BOND = 22203.8670 ANGLE = 58549.2467 DIHED = 77598.4298 1-4 NB = 25543.0153 1-4 EEL = 341141.0140 VDWAALS = 217553.3016 EELEC = -2802185.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 77638.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526794.5795 EKtot = 532534.1018 EPtot = -2059328.6813 BOND = 21983.3754 ANGLE = 58520.5540 DIHED = 77401.3976 1-4 NB = 25762.3000 1-4 EEL = 341218.0815 VDWAALS = 217072.1693 EELEC = -2801286.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 77639.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526802.3843 EKtot = 532647.7872 EPtot = -2059450.1715 BOND = 21886.3744 ANGLE = 58606.6972 DIHED = 77390.2936 1-4 NB = 25636.7418 1-4 EEL = 341494.6654 VDWAALS = 216738.9081 EELEC = -2801203.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 77640.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526796.8510 EKtot = 533697.2112 EPtot = -2060494.0622 BOND = 22017.7650 ANGLE = 58662.9565 DIHED = 77289.6204 1-4 NB = 25618.7714 1-4 EEL = 341522.4481 VDWAALS = 217266.9959 EELEC = -2802872.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 77641.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526791.2295 EKtot = 532895.9797 EPtot = -2059687.2093 BOND = 22095.3402 ANGLE = 58249.4286 DIHED = 77409.0690 1-4 NB = 25753.2439 1-4 EEL = 341203.3609 VDWAALS = 216962.8723 EELEC = -2801360.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 77642.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526795.3767 EKtot = 533429.4935 EPtot = -2060224.8701 BOND = 22124.4598 ANGLE = 58511.6484 DIHED = 77261.1634 1-4 NB = 25657.0175 1-4 EEL = 341374.2062 VDWAALS = 216382.8157 EELEC = -2801536.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 77643.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526792.1404 EKtot = 533040.6917 EPtot = -2059832.8320 BOND = 21996.8710 ANGLE = 58524.3506 DIHED = 77489.6399 1-4 NB = 25732.4684 1-4 EEL = 341472.4698 VDWAALS = 218496.8032 EELEC = -2803545.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 77644.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526796.3810 EKtot = 533226.0677 EPtot = -2060022.4487 BOND = 22018.3651 ANGLE = 58492.2746 DIHED = 77449.5768 1-4 NB = 25773.5635 1-4 EEL = 341273.3968 VDWAALS = 217455.4075 EELEC = -2802485.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 77645.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526795.0197 EKtot = 532742.5268 EPtot = -2059537.5465 BOND = 21980.0462 ANGLE = 58507.0394 DIHED = 77548.7474 1-4 NB = 25547.1745 1-4 EEL = 341258.8365 VDWAALS = 218497.6688 EELEC = -2802877.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 77646.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526794.6785 EKtot = 533494.4369 EPtot = -2060289.1154 BOND = 21998.4346 ANGLE = 58616.9477 DIHED = 77227.3662 1-4 NB = 25597.7852 1-4 EEL = 341210.6302 VDWAALS = 217288.2298 EELEC = -2802228.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 77647.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526796.4222 EKtot = 533070.3833 EPtot = -2059866.8055 BOND = 21967.2625 ANGLE = 58444.5988 DIHED = 77366.8794 1-4 NB = 25792.6215 1-4 EEL = 341478.7360 VDWAALS = 217366.4948 EELEC = -2802283.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 77648.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526796.8024 EKtot = 533837.5182 EPtot = -2060634.3206 BOND = 21867.9708 ANGLE = 58621.3106 DIHED = 77406.9545 1-4 NB = 25706.1776 1-4 EEL = 341552.0334 VDWAALS = 217122.2926 EELEC = -2802911.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 77649.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526793.9706 EKtot = 532830.7291 EPtot = -2059624.6996 BOND = 22157.0430 ANGLE = 58592.4820 DIHED = 77330.3078 1-4 NB = 25691.9630 1-4 EEL = 341272.4571 VDWAALS = 216542.8445 EELEC = -2801211.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 77650.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526794.3302 EKtot = 533669.4622 EPtot = -2060463.7924 BOND = 22199.5559 ANGLE = 58472.6616 DIHED = 77592.5944 1-4 NB = 25751.6308 1-4 EEL = 341344.4844 VDWAALS = 217972.6029 EELEC = -2803797.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 77651.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526796.2989 EKtot = 532320.4212 EPtot = -2059116.7202 BOND = 22147.4466 ANGLE = 58584.9187 DIHED = 77452.6779 1-4 NB = 25622.9608 1-4 EEL = 341279.8194 VDWAALS = 218094.6548 EELEC = -2802299.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 77652.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526797.1464 EKtot = 532957.9144 EPtot = -2059755.0609 BOND = 22015.0515 ANGLE = 58612.2879 DIHED = 77503.0797 1-4 NB = 25558.8429 1-4 EEL = 341171.4628 VDWAALS = 217703.2155 EELEC = -2802319.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 77653.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526796.5232 EKtot = 532323.1390 EPtot = -2059119.6623 BOND = 21951.0755 ANGLE = 58818.2309 DIHED = 77593.0767 1-4 NB = 25630.8529 1-4 EEL = 341407.5834 VDWAALS = 218079.4763 EELEC = -2802599.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 77654.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526797.0231 EKtot = 532813.9526 EPtot = -2059610.9757 BOND = 21823.4804 ANGLE = 58662.4804 DIHED = 77412.2250 1-4 NB = 25607.6765 1-4 EEL = 341493.6100 VDWAALS = 216393.7123 EELEC = -2801004.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 77655.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526793.4907 EKtot = 532613.6525 EPtot = -2059407.1433 BOND = 21825.7060 ANGLE = 58787.1733 DIHED = 77681.0810 1-4 NB = 25778.8745 1-4 EEL = 341476.5546 VDWAALS = 217680.6292 EELEC = -2802637.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 77656.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526797.3167 EKtot = 533107.6864 EPtot = -2059905.0031 BOND = 21927.5469 ANGLE = 58519.8123 DIHED = 77448.6836 1-4 NB = 25674.6784 1-4 EEL = 341350.7908 VDWAALS = 216814.4779 EELEC = -2801640.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 77657.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526791.4870 EKtot = 532393.4772 EPtot = -2059184.9641 BOND = 22125.6264 ANGLE = 58954.6596 DIHED = 77522.3432 1-4 NB = 25703.2890 1-4 EEL = 341352.7028 VDWAALS = 217621.8915 EELEC = -2802465.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 77658.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526796.5401 EKtot = 533316.3706 EPtot = -2060112.9107 BOND = 22004.9772 ANGLE = 58821.5221 DIHED = 77516.8566 1-4 NB = 25657.4260 1-4 EEL = 341279.8833 VDWAALS = 217354.8182 EELEC = -2802748.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 77659.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526798.9749 EKtot = 532969.2583 EPtot = -2059768.2332 BOND = 21854.3592 ANGLE = 58488.5987 DIHED = 77411.7628 1-4 NB = 25693.0236 1-4 EEL = 341615.3221 VDWAALS = 217375.6680 EELEC = -2802206.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 77660.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526793.1285 EKtot = 532708.3726 EPtot = -2059501.5011 BOND = 22005.5723 ANGLE = 59030.6303 DIHED = 77394.1647 1-4 NB = 25662.5862 1-4 EEL = 341142.6142 VDWAALS = 216734.4787 EELEC = -2801471.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 77661.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526803.3053 EKtot = 533445.5878 EPtot = -2060248.8931 BOND = 22116.3610 ANGLE = 58122.9192 DIHED = 77350.7779 1-4 NB = 25576.0620 1-4 EEL = 341483.6688 VDWAALS = 217000.4902 EELEC = -2801899.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 77662.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526793.1967 EKtot = 532671.8915 EPtot = -2059465.0882 BOND = 22116.4750 ANGLE = 58462.6406 DIHED = 77274.7336 1-4 NB = 25535.8736 1-4 EEL = 341344.8911 VDWAALS = 217446.3913 EELEC = -2801646.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 77663.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526793.9707 EKtot = 532329.4778 EPtot = -2059123.4485 BOND = 21868.9659 ANGLE = 58346.6129 DIHED = 77450.0295 1-4 NB = 25727.8664 1-4 EEL = 341568.6473 VDWAALS = 216801.9536 EELEC = -2800887.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 77664.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526795.4887 EKtot = 532464.5523 EPtot = -2059260.0411 BOND = 22036.2547 ANGLE = 58445.8896 DIHED = 77709.2089 1-4 NB = 25852.2477 1-4 EEL = 341098.7338 VDWAALS = 218877.5682 EELEC = -2803279.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 77665.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526794.3879 EKtot = 533179.0342 EPtot = -2059973.4221 BOND = 22060.8688 ANGLE = 58565.0393 DIHED = 77484.7867 1-4 NB = 25577.0512 1-4 EEL = 341325.8533 VDWAALS = 217417.9903 EELEC = -2802405.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 77666.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526799.0331 EKtot = 532606.4616 EPtot = -2059405.4948 BOND = 22347.3227 ANGLE = 58250.6491 DIHED = 77432.0443 1-4 NB = 25656.7037 1-4 EEL = 341366.0614 VDWAALS = 217090.8243 EELEC = -2801549.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 77667.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526794.8534 EKtot = 532542.3290 EPtot = -2059337.1825 BOND = 21869.7725 ANGLE = 58594.9909 DIHED = 77324.2236 1-4 NB = 25769.1159 1-4 EEL = 341307.3325 VDWAALS = 217421.1376 EELEC = -2801623.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 77668.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526793.6170 EKtot = 532786.1053 EPtot = -2059579.7223 BOND = 22160.9890 ANGLE = 58485.5387 DIHED = 77503.5927 1-4 NB = 25613.8836 1-4 EEL = 341257.1688 VDWAALS = 217362.8503 EELEC = -2801963.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 77669.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526792.7967 EKtot = 533240.6127 EPtot = -2060033.4094 BOND = 22151.2465 ANGLE = 58226.8342 DIHED = 77434.1507 1-4 NB = 25748.8540 1-4 EEL = 341448.8084 VDWAALS = 217297.5482 EELEC = -2802340.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 77670.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526792.7870 EKtot = 533135.7151 EPtot = -2059928.5021 BOND = 21993.8169 ANGLE = 58446.5444 DIHED = 77396.3229 1-4 NB = 25682.5933 1-4 EEL = 341556.2708 VDWAALS = 216670.9089 EELEC = -2801674.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 77671.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526792.9650 EKtot = 532566.5491 EPtot = -2059359.5141 BOND = 22070.3777 ANGLE = 58819.7457 DIHED = 77517.0847 1-4 NB = 25557.6010 1-4 EEL = 341067.7652 VDWAALS = 216192.0675 EELEC = -2800584.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 77672.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526795.0394 EKtot = 534029.3175 EPtot = -2060824.3569 BOND = 22062.2792 ANGLE = 58079.6116 DIHED = 77527.3482 1-4 NB = 25723.8984 1-4 EEL = 341403.7148 VDWAALS = 217406.4750 EELEC = -2803027.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 77673.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526787.4700 EKtot = 533066.0050 EPtot = -2059853.4750 BOND = 21981.3802 ANGLE = 58837.1756 DIHED = 77575.9446 1-4 NB = 25539.2763 1-4 EEL = 340982.6097 VDWAALS = 216518.5564 EELEC = -2801288.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 77674.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526788.0429 EKtot = 532629.3724 EPtot = -2059417.4152 BOND = 21911.9676 ANGLE = 58609.7655 DIHED = 77395.0195 1-4 NB = 25729.8157 1-4 EEL = 341358.9864 VDWAALS = 218111.1981 EELEC = -2802534.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 77675.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526791.3269 EKtot = 532895.3167 EPtot = -2059686.6436 BOND = 22155.4592 ANGLE = 58459.2405 DIHED = 77239.3159 1-4 NB = 25628.9371 1-4 EEL = 341305.3154 VDWAALS = 217240.1663 EELEC = -2801715.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 77676.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526788.4652 EKtot = 532736.2758 EPtot = -2059524.7410 BOND = 22030.6885 ANGLE = 58466.1820 DIHED = 77502.4800 1-4 NB = 25752.0918 1-4 EEL = 341494.3870 VDWAALS = 217007.6877 EELEC = -2801778.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 77677.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526793.5174 EKtot = 532217.4800 EPtot = -2059010.9973 BOND = 22188.1669 ANGLE = 58291.9610 DIHED = 77378.6730 1-4 NB = 25704.7939 1-4 EEL = 341220.1730 VDWAALS = 216783.4633 EELEC = -2800578.2284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 77678.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526793.1115 EKtot = 533117.9448 EPtot = -2059911.0563 BOND = 22044.2346 ANGLE = 58425.5112 DIHED = 77347.4498 1-4 NB = 25623.8742 1-4 EEL = 341454.4398 VDWAALS = 217289.3321 EELEC = -2802095.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 77679.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526792.7785 EKtot = 532733.8007 EPtot = -2059526.5792 BOND = 22144.5261 ANGLE = 58456.7434 DIHED = 77405.1334 1-4 NB = 25561.9343 1-4 EEL = 340986.1053 VDWAALS = 216145.8604 EELEC = -2800226.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 77680.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526795.5232 EKtot = 533118.9756 EPtot = -2059914.4988 BOND = 21839.2146 ANGLE = 58485.7856 DIHED = 77565.6424 1-4 NB = 25682.2365 1-4 EEL = 341543.3327 VDWAALS = 216937.7631 EELEC = -2801968.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 77681.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526791.6628 EKtot = 532871.8288 EPtot = -2059663.4916 BOND = 22141.5655 ANGLE = 58613.5972 DIHED = 77433.3651 1-4 NB = 25685.7925 1-4 EEL = 341221.3161 VDWAALS = 217523.8032 EELEC = -2802282.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 77682.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526789.8323 EKtot = 532578.0629 EPtot = -2059367.8953 BOND = 22133.7627 ANGLE = 58793.7145 DIHED = 77313.6665 1-4 NB = 25586.6154 1-4 EEL = 341149.3518 VDWAALS = 216710.8793 EELEC = -2801055.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 77683.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526793.7549 EKtot = 532384.4417 EPtot = -2059178.1966 BOND = 22246.4165 ANGLE = 58578.1623 DIHED = 77398.8761 1-4 NB = 25502.4832 1-4 EEL = 341151.3468 VDWAALS = 216339.6032 EELEC = -2800395.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 77684.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526789.7591 EKtot = 533406.1988 EPtot = -2060195.9579 BOND = 21971.7910 ANGLE = 58419.2208 DIHED = 77428.9119 1-4 NB = 25612.4512 1-4 EEL = 341456.7136 VDWAALS = 217719.5961 EELEC = -2802804.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 77685.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526794.2420 EKtot = 532972.9263 EPtot = -2059767.1683 BOND = 21930.6796 ANGLE = 58529.6900 DIHED = 77384.7167 1-4 NB = 25794.3012 1-4 EEL = 341386.9101 VDWAALS = 217123.2426 EELEC = -2801916.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 77686.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526791.3709 EKtot = 533031.6393 EPtot = -2059823.0103 BOND = 22157.8129 ANGLE = 58401.2034 DIHED = 77398.9401 1-4 NB = 25664.3538 1-4 EEL = 341386.7790 VDWAALS = 216446.7392 EELEC = -2801278.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 77687.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526789.0556 EKtot = 532338.2880 EPtot = -2059127.3437 BOND = 22052.8727 ANGLE = 58828.4667 DIHED = 77430.1920 1-4 NB = 25575.2904 1-4 EEL = 341474.1599 VDWAALS = 217865.8136 EELEC = -2802354.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 77688.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526791.9892 EKtot = 532774.3952 EPtot = -2059566.3844 BOND = 22137.0035 ANGLE = 58398.9962 DIHED = 77414.4557 1-4 NB = 25833.4867 1-4 EEL = 341664.2808 VDWAALS = 217639.9165 EELEC = -2802654.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 77689.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526797.4152 EKtot = 533722.8277 EPtot = -2060520.2429 BOND = 21863.8619 ANGLE = 58350.5523 DIHED = 77582.9211 1-4 NB = 25695.6824 1-4 EEL = 341539.5633 VDWAALS = 217458.5267 EELEC = -2803011.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 77690.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526799.3073 EKtot = 533507.8855 EPtot = -2060307.1928 BOND = 21894.2885 ANGLE = 58153.0909 DIHED = 77435.4138 1-4 NB = 25747.4812 1-4 EEL = 341805.3431 VDWAALS = 218063.9249 EELEC = -2803406.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 77691.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526800.9807 EKtot = 533211.8442 EPtot = -2060012.8249 BOND = 21955.1773 ANGLE = 58382.5422 DIHED = 77554.7154 1-4 NB = 25552.5074 1-4 EEL = 341384.6092 VDWAALS = 217778.2160 EELEC = -2802620.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 77692.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526788.1786 EKtot = 532077.1987 EPtot = -2058865.3773 BOND = 22030.2442 ANGLE = 58760.2979 DIHED = 77481.2317 1-4 NB = 25514.7899 1-4 EEL = 340868.6294 VDWAALS = 216134.6780 EELEC = -2799655.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 77693.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526788.3574 EKtot = 532819.2154 EPtot = -2059607.5728 BOND = 22015.9582 ANGLE = 58333.9682 DIHED = 77349.3726 1-4 NB = 25648.7318 1-4 EEL = 341326.0169 VDWAALS = 218447.1137 EELEC = -2802728.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 77694.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526791.4959 EKtot = 533473.7028 EPtot = -2060265.1986 BOND = 22004.4446 ANGLE = 58395.5003 DIHED = 77342.4494 1-4 NB = 25711.6273 1-4 EEL = 341279.1323 VDWAALS = 217390.4273 EELEC = -2802388.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 77695.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526784.8201 EKtot = 532303.3632 EPtot = -2059088.1833 BOND = 21962.1449 ANGLE = 58520.1868 DIHED = 77487.8493 1-4 NB = 25582.7841 1-4 EEL = 341319.7612 VDWAALS = 217551.5068 EELEC = -2801512.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 77696.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526790.0348 EKtot = 532796.2297 EPtot = -2059586.2645 BOND = 22043.0924 ANGLE = 58418.3228 DIHED = 77509.2851 1-4 NB = 25659.8226 1-4 EEL = 341109.6910 VDWAALS = 217130.7861 EELEC = -2801457.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 77697.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526790.3390 EKtot = 532381.0596 EPtot = -2059171.3987 BOND = 22143.3467 ANGLE = 58222.1380 DIHED = 77385.1581 1-4 NB = 25735.0088 1-4 EEL = 341229.6299 VDWAALS = 216304.3427 EELEC = -2800191.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 77698.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526799.0949 EKtot = 533624.9316 EPtot = -2060424.0265 BOND = 21799.2980 ANGLE = 58401.8176 DIHED = 77532.1894 1-4 NB = 25678.2307 1-4 EEL = 341167.5337 VDWAALS = 216894.8802 EELEC = -2801897.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 77699.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526795.6527 EKtot = 533622.3943 EPtot = -2060418.0470 BOND = 21821.3341 ANGLE = 58355.3169 DIHED = 77351.2518 1-4 NB = 25850.0089 1-4 EEL = 341410.6255 VDWAALS = 218015.4380 EELEC = -2803222.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 77700.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526794.5364 EKtot = 532729.4836 EPtot = -2059524.0200 BOND = 21801.5736 ANGLE = 58552.6477 DIHED = 77377.4354 1-4 NB = 25738.0872 1-4 EEL = 341252.6832 VDWAALS = 215999.6837 EELEC = -2800246.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 77701.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526796.9885 EKtot = 533778.6728 EPtot = -2060575.6612 BOND = 22047.1854 ANGLE = 58257.2869 DIHED = 77524.3218 1-4 NB = 25758.0058 1-4 EEL = 341672.1318 VDWAALS = 217324.8163 EELEC = -2803159.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 77702.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526794.5503 EKtot = 532838.0691 EPtot = -2059632.6194 BOND = 22006.7439 ANGLE = 58153.3331 DIHED = 77319.8667 1-4 NB = 25685.5525 1-4 EEL = 341542.3705 VDWAALS = 217887.7572 EELEC = -2802228.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 77703.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526792.7401 EKtot = 533142.9003 EPtot = -2059935.6404 BOND = 21836.5833 ANGLE = 58490.7946 DIHED = 77313.4441 1-4 NB = 25824.3315 1-4 EEL = 341331.9599 VDWAALS = 217399.7020 EELEC = -2802132.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 77704.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526796.0145 EKtot = 532777.5043 EPtot = -2059573.5188 BOND = 21871.5410 ANGLE = 58513.5821 DIHED = 77271.5510 1-4 NB = 25764.7456 1-4 EEL = 341451.3446 VDWAALS = 217769.0516 EELEC = -2802215.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 77705.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526793.3547 EKtot = 532338.1915 EPtot = -2059131.5461 BOND = 22054.8929 ANGLE = 58574.9310 DIHED = 77330.1832 1-4 NB = 25627.7145 1-4 EEL = 341194.7249 VDWAALS = 217737.8828 EELEC = -2801651.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 77706.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526800.6434 EKtot = 534038.6411 EPtot = -2060839.2845 BOND = 21825.5580 ANGLE = 58262.2634 DIHED = 77401.0469 1-4 NB = 25693.8610 1-4 EEL = 341223.0224 VDWAALS = 217794.3959 EELEC = -2803039.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 77707.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526799.8525 EKtot = 532584.5103 EPtot = -2059384.3628 BOND = 21907.0486 ANGLE = 58286.0718 DIHED = 77565.5215 1-4 NB = 25571.9271 1-4 EEL = 341357.2028 VDWAALS = 216032.9295 EELEC = -2800105.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 77708.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526797.2230 EKtot = 532543.2363 EPtot = -2059340.4593 BOND = 21984.5085 ANGLE = 58267.6752 DIHED = 77376.4364 1-4 NB = 25627.5693 1-4 EEL = 341363.6451 VDWAALS = 216324.0647 EELEC = -2800284.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 77709.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526799.1802 EKtot = 534190.9686 EPtot = -2060990.1488 BOND = 21900.4764 ANGLE = 58278.9352 DIHED = 77412.1303 1-4 NB = 25723.6608 1-4 EEL = 341384.9187 VDWAALS = 217731.8681 EELEC = -2803422.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 77710.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526794.5266 EKtot = 533254.9843 EPtot = -2060049.5109 BOND = 22039.6098 ANGLE = 58171.0127 DIHED = 77273.6950 1-4 NB = 25739.1197 1-4 EEL = 341394.3881 VDWAALS = 217399.9165 EELEC = -2802067.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 77711.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526797.7540 EKtot = 532901.7929 EPtot = -2059699.5469 BOND = 21934.9451 ANGLE = 58445.9118 DIHED = 77394.6782 1-4 NB = 25650.1185 1-4 EEL = 341360.8119 VDWAALS = 217445.6656 EELEC = -2801931.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 77712.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526789.1759 EKtot = 532782.3955 EPtot = -2059571.5714 BOND = 21980.7729 ANGLE = 58663.0154 DIHED = 77369.7517 1-4 NB = 25751.5408 1-4 EEL = 341099.2074 VDWAALS = 218048.4166 EELEC = -2802484.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 77713.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526797.9287 EKtot = 533113.3361 EPtot = -2059911.2648 BOND = 22296.8487 ANGLE = 58431.8606 DIHED = 77415.8721 1-4 NB = 25630.7067 1-4 EEL = 341227.2627 VDWAALS = 217381.5679 EELEC = -2802295.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 77714.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526794.4908 EKtot = 532690.4809 EPtot = -2059484.9717 BOND = 21975.0398 ANGLE = 58582.9841 DIHED = 77404.3260 1-4 NB = 25661.5991 1-4 EEL = 341459.9709 VDWAALS = 217876.1445 EELEC = -2802445.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 77715.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526788.7061 EKtot = 532633.1015 EPtot = -2059421.8076 BOND = 21960.1392 ANGLE = 58704.7573 DIHED = 77469.8743 1-4 NB = 25712.3769 1-4 EEL = 341484.7617 VDWAALS = 216321.5484 EELEC = -2801075.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 77716.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526797.6733 EKtot = 533016.3021 EPtot = -2059813.9754 BOND = 22095.0990 ANGLE = 58479.7311 DIHED = 77443.5310 1-4 NB = 25669.5120 1-4 EEL = 341057.7774 VDWAALS = 217970.1384 EELEC = -2802529.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 77717.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526801.1563 EKtot = 533213.1726 EPtot = -2060014.3289 BOND = 22088.9434 ANGLE = 58481.4065 DIHED = 77390.1880 1-4 NB = 25683.4243 1-4 EEL = 341220.0564 VDWAALS = 217581.0718 EELEC = -2802459.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 77718.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526799.0929 EKtot = 533055.4576 EPtot = -2059854.5505 BOND = 22105.4944 ANGLE = 58227.0633 DIHED = 77650.8555 1-4 NB = 25762.7540 1-4 EEL = 341202.1064 VDWAALS = 216752.5526 EELEC = -2801555.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 77719.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526794.1561 EKtot = 532307.4619 EPtot = -2059101.6180 BOND = 22054.3460 ANGLE = 58253.0293 DIHED = 77532.7904 1-4 NB = 25741.1311 1-4 EEL = 341407.5038 VDWAALS = 217183.0785 EELEC = -2801273.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 77720.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526798.2245 EKtot = 533254.9387 EPtot = -2060053.1632 BOND = 22168.5476 ANGLE = 58353.4319 DIHED = 77464.6405 1-4 NB = 25604.6069 1-4 EEL = 341365.5231 VDWAALS = 217952.6589 EELEC = -2802962.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 77721.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526792.9634 EKtot = 532481.3759 EPtot = -2059274.3393 BOND = 22042.5767 ANGLE = 58484.0914 DIHED = 77500.9526 1-4 NB = 25798.1227 1-4 EEL = 341497.2501 VDWAALS = 217036.2052 EELEC = -2801633.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 77722.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526787.5378 EKtot = 533259.4429 EPtot = -2060046.9807 BOND = 22172.7844 ANGLE = 58561.1627 DIHED = 77311.5470 1-4 NB = 25582.1795 1-4 EEL = 341032.4618 VDWAALS = 216730.3897 EELEC = -2801437.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 77723.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526792.1355 EKtot = 532331.3785 EPtot = -2059123.5140 BOND = 22034.1443 ANGLE = 58481.5369 DIHED = 77515.9387 1-4 NB = 25633.1276 1-4 EEL = 341341.3573 VDWAALS = 217241.8453 EELEC = -2801371.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 77724.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526795.7865 EKtot = 533083.3387 EPtot = -2059879.1253 BOND = 21957.3672 ANGLE = 58339.4949 DIHED = 77395.3200 1-4 NB = 25657.5450 1-4 EEL = 341385.2090 VDWAALS = 219054.8791 EELEC = -2803668.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 77725.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526791.7633 EKtot = 532899.3010 EPtot = -2059691.0643 BOND = 22076.8239 ANGLE = 58501.7087 DIHED = 77483.0759 1-4 NB = 25622.2367 1-4 EEL = 341142.1400 VDWAALS = 217130.4220 EELEC = -2801647.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 77726.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526787.4197 EKtot = 532658.3393 EPtot = -2059445.7589 BOND = 22318.6004 ANGLE = 58777.1688 DIHED = 77195.2251 1-4 NB = 25664.3847 1-4 EEL = 341132.1434 VDWAALS = 217359.2314 EELEC = -2801892.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 77727.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526802.1164 EKtot = 532367.5101 EPtot = -2059169.6265 BOND = 21939.1677 ANGLE = 58691.2627 DIHED = 77433.1339 1-4 NB = 25648.0364 1-4 EEL = 341059.9653 VDWAALS = 215348.7932 EELEC = -2799289.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 77728.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526793.1095 EKtot = 533340.5767 EPtot = -2060133.6862 BOND = 21983.2632 ANGLE = 58442.8690 DIHED = 77351.4856 1-4 NB = 25737.0036 1-4 EEL = 341316.2024 VDWAALS = 218429.6016 EELEC = -2803394.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 77729.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526793.8283 EKtot = 532123.8681 EPtot = -2058917.6964 BOND = 21909.2956 ANGLE = 58610.5262 DIHED = 77475.9642 1-4 NB = 25683.3832 1-4 EEL = 341153.8699 VDWAALS = 217916.4124 EELEC = -2801667.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 77730.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526792.0652 EKtot = 533052.2810 EPtot = -2059844.3463 BOND = 22097.7483 ANGLE = 58407.8511 DIHED = 77345.8739 1-4 NB = 25700.4473 1-4 EEL = 341265.5811 VDWAALS = 216333.9786 EELEC = -2800995.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 77731.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526782.7965 EKtot = 532956.3394 EPtot = -2059739.1358 BOND = 21958.9456 ANGLE = 58559.6805 DIHED = 77346.1520 1-4 NB = 25643.9592 1-4 EEL = 341331.9064 VDWAALS = 217121.4341 EELEC = -2801701.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 77732.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526793.3740 EKtot = 533416.3467 EPtot = -2060209.7207 BOND = 22081.5499 ANGLE = 58227.8306 DIHED = 77252.5533 1-4 NB = 25695.4119 1-4 EEL = 341114.1214 VDWAALS = 216436.9098 EELEC = -2801018.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 77733.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526793.3606 EKtot = 532912.4889 EPtot = -2059705.8495 BOND = 22002.3325 ANGLE = 58706.0987 DIHED = 77398.9837 1-4 NB = 25738.8858 1-4 EEL = 341170.7624 VDWAALS = 217287.1232 EELEC = -2802010.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 77734.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526788.5879 EKtot = 533505.1828 EPtot = -2060293.7708 BOND = 22293.6382 ANGLE = 58807.2408 DIHED = 77220.2135 1-4 NB = 25646.5969 1-4 EEL = 340804.1669 VDWAALS = 217341.1468 EELEC = -2802406.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 77735.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526790.2101 EKtot = 532551.2469 EPtot = -2059341.4570 BOND = 21897.0474 ANGLE = 58666.9595 DIHED = 77332.4202 1-4 NB = 25551.3787 1-4 EEL = 340889.2062 VDWAALS = 217549.2761 EELEC = -2801227.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 77736.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526800.5809 EKtot = 532830.8553 EPtot = -2059631.4362 BOND = 21943.9529 ANGLE = 58399.5508 DIHED = 77443.7454 1-4 NB = 25581.3781 1-4 EEL = 340853.8230 VDWAALS = 216594.9775 EELEC = -2800448.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 77737.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526794.1205 EKtot = 533006.6172 EPtot = -2059800.7377 BOND = 22265.7914 ANGLE = 58369.8266 DIHED = 77291.7663 1-4 NB = 25772.6923 1-4 EEL = 341136.7709 VDWAALS = 215386.6167 EELEC = -2800024.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 77738.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526787.7653 EKtot = 532237.0739 EPtot = -2059024.8392 BOND = 22112.3807 ANGLE = 58507.6602 DIHED = 77395.0189 1-4 NB = 25679.4829 1-4 EEL = 341177.0322 VDWAALS = 216989.5752 EELEC = -2800885.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 77739.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526788.7836 EKtot = 533078.7197 EPtot = -2059867.5033 BOND = 22262.6796 ANGLE = 58625.3266 DIHED = 77358.1363 1-4 NB = 25695.9974 1-4 EEL = 340943.8004 VDWAALS = 216740.7048 EELEC = -2801494.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 77740.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526787.5309 EKtot = 532181.2415 EPtot = -2058968.7723 BOND = 22031.0405 ANGLE = 58547.3050 DIHED = 77389.5794 1-4 NB = 25783.3835 1-4 EEL = 341426.1288 VDWAALS = 216555.9707 EELEC = -2800702.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 77741.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526795.0310 EKtot = 532778.1120 EPtot = -2059573.1430 BOND = 22099.9919 ANGLE = 58286.2159 DIHED = 77376.4545 1-4 NB = 25595.3876 1-4 EEL = 341002.7204 VDWAALS = 217712.9863 EELEC = -2801646.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 77742.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526794.0344 EKtot = 533171.2877 EPtot = -2059965.3221 BOND = 22286.1908 ANGLE = 58198.2914 DIHED = 77413.2234 1-4 NB = 25734.1080 1-4 EEL = 341171.1350 VDWAALS = 216597.9971 EELEC = -2801366.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 77743.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526792.7089 EKtot = 533246.4041 EPtot = -2060039.1130 BOND = 22120.1585 ANGLE = 58621.1271 DIHED = 77308.7975 1-4 NB = 25606.3305 1-4 EEL = 341147.0044 VDWAALS = 216410.7098 EELEC = -2801253.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 77744.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526791.1777 EKtot = 532907.4374 EPtot = -2059698.6151 BOND = 22028.1811 ANGLE = 58518.1754 DIHED = 77371.7426 1-4 NB = 25620.5697 1-4 EEL = 341203.4833 VDWAALS = 216558.5299 EELEC = -2800999.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 77745.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526801.2545 EKtot = 533090.5865 EPtot = -2059891.8409 BOND = 22097.3104 ANGLE = 58172.3410 DIHED = 77418.5729 1-4 NB = 25724.6892 1-4 EEL = 341449.7602 VDWAALS = 217743.0883 EELEC = -2802497.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 77746.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526792.9100 EKtot = 533130.8664 EPtot = -2059923.7764 BOND = 22005.3159 ANGLE = 58418.1070 DIHED = 77498.1860 1-4 NB = 25629.9507 1-4 EEL = 341048.6128 VDWAALS = 216462.0054 EELEC = -2800985.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 77747.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526792.6180 EKtot = 533939.6803 EPtot = -2060732.2983 BOND = 21934.5460 ANGLE = 58271.1142 DIHED = 77221.7109 1-4 NB = 25688.0816 1-4 EEL = 341175.1328 VDWAALS = 217055.1420 EELEC = -2802078.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 77748.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526794.5881 EKtot = 533313.6880 EPtot = -2060108.2762 BOND = 22127.9243 ANGLE = 58109.0351 DIHED = 77189.0731 1-4 NB = 25831.2914 1-4 EEL = 341146.7462 VDWAALS = 217198.1664 EELEC = -2801710.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 77749.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526791.1415 EKtot = 533272.0491 EPtot = -2060063.1906 BOND = 22075.0689 ANGLE = 58471.2740 DIHED = 77437.7643 1-4 NB = 25742.1360 1-4 EEL = 341332.7732 VDWAALS = 217752.9225 EELEC = -2802875.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 77750.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526790.5222 EKtot = 532790.0905 EPtot = -2059580.6127 BOND = 21957.9916 ANGLE = 58251.2213 DIHED = 77586.0850 1-4 NB = 25812.1338 1-4 EEL = 341375.8147 VDWAALS = 217575.3277 EELEC = -2802139.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 77751.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526795.1184 EKtot = 533163.7089 EPtot = -2059958.8273 BOND = 22194.5756 ANGLE = 58417.3374 DIHED = 77350.0933 1-4 NB = 25686.9855 1-4 EEL = 341091.1687 VDWAALS = 218867.9147 EELEC = -2803566.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 77752.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526794.8573 EKtot = 532886.3619 EPtot = -2059681.2193 BOND = 21889.8751 ANGLE = 58540.7418 DIHED = 77243.2957 1-4 NB = 25716.1311 1-4 EEL = 341422.1671 VDWAALS = 217326.3904 EELEC = -2801819.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 77753.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526790.4529 EKtot = 533399.1891 EPtot = -2060189.6420 BOND = 22237.5701 ANGLE = 58096.2883 DIHED = 77479.4490 1-4 NB = 25622.7135 1-4 EEL = 341478.2157 VDWAALS = 216114.1739 EELEC = -2801218.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 77754.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526794.9926 EKtot = 533593.6545 EPtot = -2060388.6471 BOND = 22004.4163 ANGLE = 58295.9158 DIHED = 77577.1959 1-4 NB = 25626.9399 1-4 EEL = 341256.1162 VDWAALS = 216805.0889 EELEC = -2801954.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 77755.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526794.2298 EKtot = 533758.8676 EPtot = -2060553.0974 BOND = 21987.7278 ANGLE = 58326.4794 DIHED = 77497.2723 1-4 NB = 25708.5847 1-4 EEL = 341048.1953 VDWAALS = 217324.0332 EELEC = -2802445.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 77756.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526794.3044 EKtot = 533329.9343 EPtot = -2060124.2387 BOND = 22112.9912 ANGLE = 58644.7168 DIHED = 77396.3956 1-4 NB = 25738.4249 1-4 EEL = 341108.4211 VDWAALS = 218127.9183 EELEC = -2803253.1066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 77757.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526791.6296 EKtot = 533069.7157 EPtot = -2059861.3453 BOND = 21997.7040 ANGLE = 58328.3747 DIHED = 77349.5551 1-4 NB = 25776.0113 1-4 EEL = 341195.1783 VDWAALS = 216506.5943 EELEC = -2801014.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 77758.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526792.6147 EKtot = 532495.0822 EPtot = -2059287.6968 BOND = 22331.2851 ANGLE = 58342.9382 DIHED = 77341.0410 1-4 NB = 25639.8443 1-4 EEL = 341272.2915 VDWAALS = 216030.7760 EELEC = -2800245.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 77759.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526793.3607 EKtot = 532126.0426 EPtot = -2058919.4033 BOND = 22028.3480 ANGLE = 58251.5276 DIHED = 77598.7820 1-4 NB = 25720.2221 1-4 EEL = 341516.6426 VDWAALS = 216638.6107 EELEC = -2800673.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 77760.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526789.3220 EKtot = 532648.1308 EPtot = -2059437.4528 BOND = 21923.8367 ANGLE = 58629.1224 DIHED = 77594.8150 1-4 NB = 25635.1090 1-4 EEL = 341202.9837 VDWAALS = 217019.4132 EELEC = -2801442.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 77761.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526792.1637 EKtot = 532834.2388 EPtot = -2059626.4025 BOND = 22054.3361 ANGLE = 58184.6089 DIHED = 77644.0858 1-4 NB = 25603.9335 1-4 EEL = 341272.2065 VDWAALS = 217526.3451 EELEC = -2801911.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 77762.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526795.2067 EKtot = 532699.9870 EPtot = -2059495.1937 BOND = 21914.3012 ANGLE = 58465.8440 DIHED = 77466.4823 1-4 NB = 25610.4472 1-4 EEL = 341401.5841 VDWAALS = 217750.6497 EELEC = -2802104.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 77763.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526793.0127 EKtot = 533413.8121 EPtot = -2060206.8249 BOND = 21928.1846 ANGLE = 58513.5496 DIHED = 77571.8880 1-4 NB = 25755.1798 1-4 EEL = 341020.0494 VDWAALS = 217230.4808 EELEC = -2802226.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 77764.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526792.9309 EKtot = 533230.1988 EPtot = -2060023.1296 BOND = 22083.9490 ANGLE = 58491.0599 DIHED = 77527.6103 1-4 NB = 25679.1807 1-4 EEL = 341418.1866 VDWAALS = 217785.7159 EELEC = -2803008.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 77765.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526792.0827 EKtot = 532189.2406 EPtot = -2058981.3233 BOND = 22018.9373 ANGLE = 58620.1273 DIHED = 77354.1924 1-4 NB = 25657.7863 1-4 EEL = 341230.5333 VDWAALS = 217647.9781 EELEC = -2801510.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 77766.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526792.3044 EKtot = 532675.6469 EPtot = -2059467.9513 BOND = 22005.2516 ANGLE = 58484.3931 DIHED = 77346.9151 1-4 NB = 25645.7228 1-4 EEL = 341259.9861 VDWAALS = 216333.3141 EELEC = -2800543.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 77767.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526793.3051 EKtot = 533551.0624 EPtot = -2060344.3675 BOND = 22078.8451 ANGLE = 58550.5689 DIHED = 77558.0174 1-4 NB = 25724.3267 1-4 EEL = 341549.1129 VDWAALS = 217976.0941 EELEC = -2803781.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 77768.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526796.2008 EKtot = 532770.2049 EPtot = -2059566.4057 BOND = 22193.8158 ANGLE = 58500.4617 DIHED = 77240.1566 1-4 NB = 25762.8349 1-4 EEL = 341440.6381 VDWAALS = 218528.3719 EELEC = -2803232.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 77769.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526788.0805 EKtot = 533826.6715 EPtot = -2060614.7520 BOND = 22266.7171 ANGLE = 58299.4944 DIHED = 77497.7818 1-4 NB = 25671.5900 1-4 EEL = 341189.7996 VDWAALS = 217582.1741 EELEC = -2803122.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 77770.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526792.5888 EKtot = 533155.7191 EPtot = -2059948.3079 BOND = 21953.7265 ANGLE = 58246.5328 DIHED = 77533.9543 1-4 NB = 25576.3298 1-4 EEL = 341279.7587 VDWAALS = 218922.8055 EELEC = -2803461.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 77771.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526787.1490 EKtot = 532831.4979 EPtot = -2059618.6470 BOND = 22311.6420 ANGLE = 58545.3819 DIHED = 77615.4923 1-4 NB = 25616.1545 1-4 EEL = 340931.8306 VDWAALS = 219082.1425 EELEC = -2803721.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 77772.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526784.1477 EKtot = 533064.0763 EPtot = -2059848.2240 BOND = 22405.9588 ANGLE = 58627.9815 DIHED = 77693.6040 1-4 NB = 25547.4920 1-4 EEL = 341182.8866 VDWAALS = 218115.3451 EELEC = -2803421.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 77773.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526789.4957 EKtot = 533192.4076 EPtot = -2059981.9033 BOND = 22104.9770 ANGLE = 58430.3660 DIHED = 77480.9375 1-4 NB = 25705.4913 1-4 EEL = 341252.0885 VDWAALS = 216680.2266 EELEC = -2801635.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 77774.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526792.7189 EKtot = 533268.0998 EPtot = -2060060.8187 BOND = 21932.8080 ANGLE = 58174.8545 DIHED = 77502.7734 1-4 NB = 25801.7467 1-4 EEL = 341369.9556 VDWAALS = 217229.3296 EELEC = -2802072.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 77775.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526791.4172 EKtot = 533101.6482 EPtot = -2059893.0654 BOND = 21913.3428 ANGLE = 58196.3776 DIHED = 77536.8909 1-4 NB = 25645.2982 1-4 EEL = 341201.4001 VDWAALS = 217302.3752 EELEC = -2801688.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 77776.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526785.0500 EKtot = 532339.9961 EPtot = -2059125.0461 BOND = 22043.0449 ANGLE = 58527.1454 DIHED = 77483.2211 1-4 NB = 25734.6605 1-4 EEL = 341274.3632 VDWAALS = 217356.5120 EELEC = -2801543.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 77777.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526791.6879 EKtot = 533007.0100 EPtot = -2059798.6979 BOND = 22086.2574 ANGLE = 58190.1331 DIHED = 77451.7372 1-4 NB = 25417.0597 1-4 EEL = 341058.0787 VDWAALS = 216680.9644 EELEC = -2800682.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 77778.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526788.8203 EKtot = 532992.2554 EPtot = -2059781.0757 BOND = 21925.0175 ANGLE = 58409.5427 DIHED = 77414.8604 1-4 NB = 25697.3572 1-4 EEL = 341260.9374 VDWAALS = 216644.1072 EELEC = -2801132.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 77779.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526788.8143 EKtot = 532517.7214 EPtot = -2059306.5358 BOND = 21839.4161 ANGLE = 58627.2929 DIHED = 77535.6248 1-4 NB = 25589.0517 1-4 EEL = 341029.8702 VDWAALS = 218368.6099 EELEC = -2802296.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 77780.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526786.0628 EKtot = 533137.5313 EPtot = -2059923.5941 BOND = 22156.8783 ANGLE = 58833.7556 DIHED = 77420.1450 1-4 NB = 25589.9649 1-4 EEL = 341506.5357 VDWAALS = 217630.0613 EELEC = -2803060.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 77781.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526790.1484 EKtot = 532569.2603 EPtot = -2059359.4086 BOND = 22351.9873 ANGLE = 58300.5288 DIHED = 77489.2911 1-4 NB = 25608.9219 1-4 EEL = 341343.5756 VDWAALS = 218187.5017 EELEC = -2802641.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 77782.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526791.5638 EKtot = 532916.5818 EPtot = -2059708.1456 BOND = 22085.1261 ANGLE = 58331.3001 DIHED = 77432.9846 1-4 NB = 25597.7097 1-4 EEL = 341155.3061 VDWAALS = 217251.6414 EELEC = -2801562.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 77783.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526787.3164 EKtot = 532912.6227 EPtot = -2059699.9390 BOND = 22064.5799 ANGLE = 58333.8520 DIHED = 77357.2493 1-4 NB = 25773.3183 1-4 EEL = 341317.3872 VDWAALS = 217250.7018 EELEC = -2801797.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 77784.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526796.3065 EKtot = 533230.3984 EPtot = -2060026.7049 BOND = 22316.7667 ANGLE = 58444.6932 DIHED = 77307.9530 1-4 NB = 25505.2344 1-4 EEL = 341153.4771 VDWAALS = 216911.9671 EELEC = -2801666.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 77785.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526789.5853 EKtot = 532394.5743 EPtot = -2059184.1596 BOND = 21945.5643 ANGLE = 58864.0094 DIHED = 77461.3172 1-4 NB = 25649.0391 1-4 EEL = 341067.7602 VDWAALS = 219059.6153 EELEC = -2803231.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 77786.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526790.1876 EKtot = 532527.9987 EPtot = -2059318.1863 BOND = 22013.0864 ANGLE = 58762.7352 DIHED = 77510.2317 1-4 NB = 25645.3746 1-4 EEL = 341278.8788 VDWAALS = 216574.2225 EELEC = -2801102.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 77787.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526789.2467 EKtot = 533521.1406 EPtot = -2060310.3874 BOND = 22163.7549 ANGLE = 58407.1131 DIHED = 77456.2706 1-4 NB = 25577.1171 1-4 EEL = 341195.7696 VDWAALS = 216550.0479 EELEC = -2801660.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 77788.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526787.1810 EKtot = 532528.7963 EPtot = -2059315.9773 BOND = 22317.7434 ANGLE = 58679.5344 DIHED = 77339.0692 1-4 NB = 25678.7932 1-4 EEL = 341269.7460 VDWAALS = 218442.0718 EELEC = -2803042.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 77789.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526792.3034 EKtot = 533449.8889 EPtot = -2060242.1923 BOND = 21988.0625 ANGLE = 58523.1888 DIHED = 77340.7328 1-4 NB = 25554.0393 1-4 EEL = 341315.7724 VDWAALS = 216625.1307 EELEC = -2801589.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 77790.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526791.0020 EKtot = 533241.0577 EPtot = -2060032.0598 BOND = 22078.6861 ANGLE = 58375.7716 DIHED = 77505.5339 1-4 NB = 25556.4875 1-4 EEL = 341106.2088 VDWAALS = 216401.6091 EELEC = -2801056.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 77791.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526787.1043 EKtot = 532936.7231 EPtot = -2059723.8274 BOND = 22219.7222 ANGLE = 58464.3544 DIHED = 77441.5254 1-4 NB = 25581.4998 1-4 EEL = 340959.5865 VDWAALS = 217477.8902 EELEC = -2801868.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 77792.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526788.2180 EKtot = 532365.0645 EPtot = -2059153.2825 BOND = 22122.2260 ANGLE = 58225.2403 DIHED = 77320.7660 1-4 NB = 25791.6032 1-4 EEL = 341480.4930 VDWAALS = 218431.6115 EELEC = -2802525.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 77793.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526788.9121 EKtot = 532110.2160 EPtot = -2058899.1281 BOND = 22020.6073 ANGLE = 58576.9142 DIHED = 77573.1567 1-4 NB = 25708.6133 1-4 EEL = 341256.2041 VDWAALS = 217549.2273 EELEC = -2801583.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 77794.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526788.8084 EKtot = 533101.0304 EPtot = -2059889.8388 BOND = 22094.0991 ANGLE = 58759.0520 DIHED = 77472.1314 1-4 NB = 25739.7738 1-4 EEL = 341422.4556 VDWAALS = 217144.0907 EELEC = -2802521.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 77795.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526796.5878 EKtot = 533277.3941 EPtot = -2060073.9819 BOND = 22189.4519 ANGLE = 58411.8650 DIHED = 77589.8819 1-4 NB = 25608.6437 1-4 EEL = 341227.6895 VDWAALS = 217730.1855 EELEC = -2802831.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 77796.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526789.8738 EKtot = 532383.7382 EPtot = -2059173.6120 BOND = 22213.6467 ANGLE = 58553.6604 DIHED = 77379.4885 1-4 NB = 25644.5341 1-4 EEL = 341277.7614 VDWAALS = 217748.1177 EELEC = -2801990.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 77797.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526793.2422 EKtot = 532921.2160 EPtot = -2059714.4582 BOND = 21924.5438 ANGLE = 58568.6223 DIHED = 77332.9427 1-4 NB = 25729.1318 1-4 EEL = 341268.0241 VDWAALS = 218602.6556 EELEC = -2803140.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 77798.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526789.6416 EKtot = 532501.6377 EPtot = -2059291.2792 BOND = 22300.3766 ANGLE = 58522.9813 DIHED = 77513.1082 1-4 NB = 25614.3970 1-4 EEL = 341208.5598 VDWAALS = 217743.6210 EELEC = -2802194.3233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 77799.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526787.2529 EKtot = 531934.0819 EPtot = -2058721.3348 BOND = 22151.0425 ANGLE = 58146.1292 DIHED = 77586.9192 1-4 NB = 25573.6384 1-4 EEL = 341337.6361 VDWAALS = 216863.5088 EELEC = -2800380.2090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 77800.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526792.2950 EKtot = 533237.6377 EPtot = -2060029.9327 BOND = 21918.1693 ANGLE = 58392.1223 DIHED = 77415.7986 1-4 NB = 25613.0508 1-4 EEL = 341196.2502 VDWAALS = 217695.8629 EELEC = -2802261.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 77801.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526793.7835 EKtot = 533132.5026 EPtot = -2059926.2861 BOND = 21887.1981 ANGLE = 58508.3845 DIHED = 77553.1026 1-4 NB = 25699.4740 1-4 EEL = 341125.2939 VDWAALS = 216983.8686 EELEC = -2801683.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 77802.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526789.4331 EKtot = 533356.4154 EPtot = -2060145.8485 BOND = 21899.7733 ANGLE = 58573.6764 DIHED = 77568.6228 1-4 NB = 25566.0535 1-4 EEL = 341234.2130 VDWAALS = 216020.2934 EELEC = -2801008.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 77803.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526793.1365 EKtot = 532628.0257 EPtot = -2059421.1622 BOND = 21782.4992 ANGLE = 58481.8894 DIHED = 77490.9449 1-4 NB = 25659.5618 1-4 EEL = 341274.6594 VDWAALS = 217349.3233 EELEC = -2801460.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 77804.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526788.3960 EKtot = 533010.8201 EPtot = -2059799.2161 BOND = 22079.4665 ANGLE = 58329.0000 DIHED = 77460.1690 1-4 NB = 25696.4785 1-4 EEL = 341530.4385 VDWAALS = 218352.8322 EELEC = -2803247.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 77805.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526795.7168 EKtot = 532712.6427 EPtot = -2059508.3595 BOND = 21950.8206 ANGLE = 58163.0603 DIHED = 77503.0413 1-4 NB = 25736.4579 1-4 EEL = 341532.0959 VDWAALS = 216620.1916 EELEC = -2801014.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 77806.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526795.3080 EKtot = 532509.0583 EPtot = -2059304.3663 BOND = 22058.9296 ANGLE = 58108.7698 DIHED = 77620.2704 1-4 NB = 25653.7010 1-4 EEL = 341142.4779 VDWAALS = 216854.9842 EELEC = -2800743.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 77807.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526788.9852 EKtot = 533691.7343 EPtot = -2060480.7196 BOND = 22151.3192 ANGLE = 58753.1962 DIHED = 77514.7246 1-4 NB = 25750.1698 1-4 EEL = 341455.0144 VDWAALS = 216851.3501 EELEC = -2802956.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 77808.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526790.6253 EKtot = 532920.9830 EPtot = -2059711.6083 BOND = 22018.7967 ANGLE = 58742.2309 DIHED = 77396.9958 1-4 NB = 25715.1367 1-4 EEL = 341389.4332 VDWAALS = 216900.8180 EELEC = -2801875.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 77809.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526794.0594 EKtot = 533302.5807 EPtot = -2060096.6401 BOND = 21995.7888 ANGLE = 58455.6242 DIHED = 77275.2987 1-4 NB = 25501.4339 1-4 EEL = 341126.1784 VDWAALS = 218177.6106 EELEC = -2802628.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 77810.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526791.1060 EKtot = 532751.3707 EPtot = -2059542.4767 BOND = 22057.3076 ANGLE = 58316.7098 DIHED = 77362.1639 1-4 NB = 25824.4503 1-4 EEL = 341216.3916 VDWAALS = 217771.5702 EELEC = -2802091.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 77811.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526795.6720 EKtot = 533318.4311 EPtot = -2060114.1032 BOND = 22055.0291 ANGLE = 58566.7845 DIHED = 77337.6959 1-4 NB = 25569.6827 1-4 EEL = 341217.9254 VDWAALS = 216059.6990 EELEC = -2800920.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 77812.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526793.7146 EKtot = 533536.2150 EPtot = -2060329.9296 BOND = 21832.0275 ANGLE = 58451.6081 DIHED = 77515.3513 1-4 NB = 25751.3639 1-4 EEL = 341612.2160 VDWAALS = 218090.5091 EELEC = -2803583.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 77813.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526793.3398 EKtot = 532909.6467 EPtot = -2059702.9864 BOND = 22158.5796 ANGLE = 58337.3616 DIHED = 77342.0000 1-4 NB = 25681.3363 1-4 EEL = 341148.0628 VDWAALS = 215655.5118 EELEC = -2800025.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 77814.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526789.4440 EKtot = 533124.1704 EPtot = -2059913.6145 BOND = 22171.5347 ANGLE = 58402.6244 DIHED = 77364.8491 1-4 NB = 25651.3042 1-4 EEL = 341231.3124 VDWAALS = 216950.5537 EELEC = -2801685.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 77815.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526784.2270 EKtot = 532660.3377 EPtot = -2059444.5647 BOND = 21971.7342 ANGLE = 58246.7846 DIHED = 77399.1816 1-4 NB = 25712.0361 1-4 EEL = 341441.0784 VDWAALS = 217196.4545 EELEC = -2801411.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 77816.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526797.6220 EKtot = 533274.8750 EPtot = -2060072.4971 BOND = 22062.4920 ANGLE = 58142.9020 DIHED = 77279.2989 1-4 NB = 25498.1140 1-4 EEL = 341201.5203 VDWAALS = 217788.1214 EELEC = -2802044.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 77817.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526793.7419 EKtot = 533496.3997 EPtot = -2060290.1416 BOND = 21997.8008 ANGLE = 58288.0003 DIHED = 77412.7547 1-4 NB = 25700.1546 1-4 EEL = 341269.5454 VDWAALS = 216231.5885 EELEC = -2801189.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 77818.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526790.2915 EKtot = 532064.6842 EPtot = -2058854.9757 BOND = 21843.9205 ANGLE = 58715.2312 DIHED = 77526.6985 1-4 NB = 25603.7329 1-4 EEL = 341328.8519 VDWAALS = 218278.0764 EELEC = -2802151.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 77819.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526791.1481 EKtot = 533280.5211 EPtot = -2060071.6691 BOND = 22126.5959 ANGLE = 58315.7294 DIHED = 77565.6646 1-4 NB = 25688.2468 1-4 EEL = 341059.8619 VDWAALS = 216358.6034 EELEC = -2801186.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 77820.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526790.3448 EKtot = 533149.0459 EPtot = -2059939.3907 BOND = 21982.4192 ANGLE = 58621.2210 DIHED = 77379.5016 1-4 NB = 25504.7788 1-4 EEL = 340918.8890 VDWAALS = 216538.5525 EELEC = -2800884.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 77821.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526784.4350 EKtot = 532219.2422 EPtot = -2059003.6771 BOND = 21997.1602 ANGLE = 58352.4951 DIHED = 77401.1483 1-4 NB = 25724.3934 1-4 EEL = 341499.5746 VDWAALS = 216555.8985 EELEC = -2800534.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 77822.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526790.5562 EKtot = 533489.4569 EPtot = -2060280.0131 BOND = 21911.8994 ANGLE = 58565.7314 DIHED = 77305.0825 1-4 NB = 25817.8786 1-4 EEL = 341522.1892 VDWAALS = 217433.9433 EELEC = -2802836.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 77823.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526785.1091 EKtot = 532451.2941 EPtot = -2059236.4032 BOND = 22126.9902 ANGLE = 58134.1016 DIHED = 77316.7610 1-4 NB = 25690.7866 1-4 EEL = 341188.4409 VDWAALS = 218143.0483 EELEC = -2801836.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 77824.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526787.3052 EKtot = 533178.4279 EPtot = -2059965.7331 BOND = 22164.3319 ANGLE = 58591.4331 DIHED = 77511.7850 1-4 NB = 25595.5526 1-4 EEL = 341152.1378 VDWAALS = 217598.2893 EELEC = -2802579.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 77825.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526790.4611 EKtot = 533058.6451 EPtot = -2059849.1062 BOND = 21958.5541 ANGLE = 58380.4522 DIHED = 77344.6969 1-4 NB = 25607.6356 1-4 EEL = 341122.7391 VDWAALS = 217710.5791 EELEC = -2801973.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 77826.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526796.5868 EKtot = 533569.2132 EPtot = -2060365.8001 BOND = 22205.8142 ANGLE = 58176.4279 DIHED = 77336.8782 1-4 NB = 25547.0463 1-4 EEL = 341162.0952 VDWAALS = 216817.7564 EELEC = -2801611.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 77827.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526788.2806 EKtot = 532515.1026 EPtot = -2059303.3832 BOND = 22200.2213 ANGLE = 58432.8464 DIHED = 77580.8458 1-4 NB = 25622.5897 1-4 EEL = 341166.8418 VDWAALS = 216402.5896 EELEC = -2800709.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 77828.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526794.2307 EKtot = 532513.4550 EPtot = -2059307.6857 BOND = 22011.9543 ANGLE = 58608.1114 DIHED = 77556.4953 1-4 NB = 25626.6200 1-4 EEL = 341306.4448 VDWAALS = 217483.6369 EELEC = -2801900.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 77829.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526797.6300 EKtot = 533254.9776 EPtot = -2060052.6077 BOND = 21998.2973 ANGLE = 58406.3328 DIHED = 77598.2330 1-4 NB = 25818.4984 1-4 EEL = 341365.3152 VDWAALS = 217521.4491 EELEC = -2802760.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 77830.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526792.3099 EKtot = 533153.1123 EPtot = -2059945.4221 BOND = 21902.5767 ANGLE = 58519.7351 DIHED = 77521.5734 1-4 NB = 25729.4594 1-4 EEL = 341184.6444 VDWAALS = 218438.2548 EELEC = -2803241.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 77831.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526787.7821 EKtot = 532948.2957 EPtot = -2059736.0779 BOND = 22247.1657 ANGLE = 58580.2785 DIHED = 77375.8866 1-4 NB = 25591.3282 1-4 EEL = 341142.8061 VDWAALS = 217536.8959 EELEC = -2802210.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 77832.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526783.5731 EKtot = 532992.4476 EPtot = -2059776.0207 BOND = 22046.8558 ANGLE = 58612.9769 DIHED = 77353.2070 1-4 NB = 25618.2485 1-4 EEL = 341498.6620 VDWAALS = 217058.1023 EELEC = -2801964.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 77833.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526787.9619 EKtot = 533071.0246 EPtot = -2059858.9866 BOND = 22267.2242 ANGLE = 58014.7192 DIHED = 77639.2602 1-4 NB = 25689.3508 1-4 EEL = 341428.6899 VDWAALS = 216775.9932 EELEC = -2801674.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 77834.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526786.0783 EKtot = 532878.3685 EPtot = -2059664.4469 BOND = 22040.7611 ANGLE = 58393.3354 DIHED = 77577.6875 1-4 NB = 25624.9439 1-4 EEL = 341387.5102 VDWAALS = 217492.3453 EELEC = -2802181.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 77835.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526796.1897 EKtot = 532937.3368 EPtot = -2059733.5264 BOND = 22052.0761 ANGLE = 58164.6718 DIHED = 77436.9136 1-4 NB = 25738.8310 1-4 EEL = 341387.6647 VDWAALS = 216289.0600 EELEC = -2800802.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 77836.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526797.8681 EKtot = 532919.3324 EPtot = -2059717.2005 BOND = 22012.7192 ANGLE = 58338.5563 DIHED = 77483.6897 1-4 NB = 25690.0655 1-4 EEL = 341259.4887 VDWAALS = 218396.6512 EELEC = -2802898.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 77837.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526788.6660 EKtot = 532963.7850 EPtot = -2059752.4510 BOND = 21967.4418 ANGLE = 58279.6876 DIHED = 77510.2457 1-4 NB = 25717.7318 1-4 EEL = 341452.2445 VDWAALS = 217134.8496 EELEC = -2801814.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 77838.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526783.5989 EKtot = 533049.2123 EPtot = -2059832.8112 BOND = 22099.8670 ANGLE = 58438.8111 DIHED = 77503.3115 1-4 NB = 25667.1226 1-4 EEL = 341078.8413 VDWAALS = 217088.2266 EELEC = -2801708.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 77839.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526790.0869 EKtot = 532688.3600 EPtot = -2059478.4469 BOND = 22130.5277 ANGLE = 58416.4264 DIHED = 77606.7012 1-4 NB = 25617.8446 1-4 EEL = 341203.8974 VDWAALS = 217466.8254 EELEC = -2801920.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 77840.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526782.0132 EKtot = 531875.3175 EPtot = -2058657.3307 BOND = 22182.3224 ANGLE = 58432.0468 DIHED = 77465.9961 1-4 NB = 25596.9644 1-4 EEL = 341241.9446 VDWAALS = 216751.7364 EELEC = -2800328.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 77841.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526787.9992 EKtot = 532381.4021 EPtot = -2059169.4013 BOND = 22352.9523 ANGLE = 58281.5776 DIHED = 77433.8072 1-4 NB = 25700.4261 1-4 EEL = 341292.2958 VDWAALS = 216191.6503 EELEC = -2800422.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 77842.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526785.3781 EKtot = 532228.3630 EPtot = -2059013.7411 BOND = 22217.5278 ANGLE = 58575.0163 DIHED = 77449.6819 1-4 NB = 25571.3949 1-4 EEL = 341287.7112 VDWAALS = 217309.5199 EELEC = -2801424.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 77843.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526788.0129 EKtot = 533426.0819 EPtot = -2060214.0948 BOND = 22127.2595 ANGLE = 58672.9714 DIHED = 77586.9418 1-4 NB = 25525.6688 1-4 EEL = 341362.6425 VDWAALS = 217046.3848 EELEC = -2802535.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 77844.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526789.6472 EKtot = 532720.5356 EPtot = -2059510.1828 BOND = 22050.0023 ANGLE = 58506.4331 DIHED = 77481.4282 1-4 NB = 25690.4210 1-4 EEL = 341425.0395 VDWAALS = 217184.9756 EELEC = -2801848.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 77845.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526791.7163 EKtot = 532409.8137 EPtot = -2059201.5300 BOND = 22164.6887 ANGLE = 58605.5612 DIHED = 77547.3123 1-4 NB = 25637.2766 1-4 EEL = 340818.9651 VDWAALS = 217298.6585 EELEC = -2801273.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 77846.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526786.1954 EKtot = 532101.5484 EPtot = -2058887.7437 BOND = 22113.2808 ANGLE = 58726.1727 DIHED = 77244.6224 1-4 NB = 25695.6490 1-4 EEL = 341217.4130 VDWAALS = 217010.1765 EELEC = -2800895.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 77847.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526788.8652 EKtot = 533155.4554 EPtot = -2059944.3206 BOND = 22064.3185 ANGLE = 58720.2254 DIHED = 77475.8005 1-4 NB = 25689.9318 1-4 EEL = 340965.8039 VDWAALS = 217485.9190 EELEC = -2802346.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 77848.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526790.9053 EKtot = 532349.3424 EPtot = -2059140.2477 BOND = 22157.7567 ANGLE = 58413.0501 DIHED = 77402.3430 1-4 NB = 25629.7653 1-4 EEL = 341203.1189 VDWAALS = 217819.1037 EELEC = -2801765.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 77849.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526794.1067 EKtot = 532166.2792 EPtot = -2058960.3859 BOND = 21804.2039 ANGLE = 58386.0703 DIHED = 77684.8348 1-4 NB = 25550.4402 1-4 EEL = 341145.9440 VDWAALS = 217873.1644 EELEC = -2801405.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 77850.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526790.8980 EKtot = 533676.1722 EPtot = -2060467.0702 BOND = 21950.3410 ANGLE = 58585.3824 DIHED = 77658.6325 1-4 NB = 25664.8215 1-4 EEL = 341054.9968 VDWAALS = 218283.9143 EELEC = -2803665.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 77851.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526790.0211 EKtot = 533092.3359 EPtot = -2059882.3569 BOND = 22155.9303 ANGLE = 58435.7243 DIHED = 77584.7215 1-4 NB = 25725.8720 1-4 EEL = 341417.5110 VDWAALS = 216583.6217 EELEC = -2801785.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 77852.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526788.1905 EKtot = 533586.7690 EPtot = -2060374.9595 BOND = 21955.2089 ANGLE = 58639.9439 DIHED = 77499.0424 1-4 NB = 25761.0657 1-4 EEL = 341145.6587 VDWAALS = 217240.0763 EELEC = -2802615.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 77853.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526795.3609 EKtot = 533657.6479 EPtot = -2060453.0088 BOND = 22095.8066 ANGLE = 58366.2021 DIHED = 77539.4445 1-4 NB = 25642.4454 1-4 EEL = 341082.4041 VDWAALS = 217331.3568 EELEC = -2802510.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 77854.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526786.6692 EKtot = 533054.8721 EPtot = -2059841.5413 BOND = 21967.7879 ANGLE = 58524.2142 DIHED = 77370.2821 1-4 NB = 25558.4527 1-4 EEL = 341149.8517 VDWAALS = 216628.8106 EELEC = -2801040.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 77855.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526790.7889 EKtot = 533100.0260 EPtot = -2059890.8148 BOND = 22104.8832 ANGLE = 58902.6990 DIHED = 77405.9658 1-4 NB = 25628.9786 1-4 EEL = 340763.9426 VDWAALS = 216912.8791 EELEC = -2801610.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 77856.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526794.7557 EKtot = 533036.4655 EPtot = -2059831.2212 BOND = 22162.8960 ANGLE = 58060.5302 DIHED = 77545.8977 1-4 NB = 25696.2133 1-4 EEL = 340937.1673 VDWAALS = 218308.0136 EELEC = -2802541.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 77857.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526792.5906 EKtot = 532130.0915 EPtot = -2058922.6821 BOND = 22008.5945 ANGLE = 58952.8078 DIHED = 77617.3978 1-4 NB = 25653.7135 1-4 EEL = 341050.3144 VDWAALS = 217219.2223 EELEC = -2801424.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 77858.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526786.4608 EKtot = 533250.0673 EPtot = -2060036.5281 BOND = 22047.4088 ANGLE = 58972.8953 DIHED = 77354.4516 1-4 NB = 25762.8749 1-4 EEL = 340955.5988 VDWAALS = 216045.1333 EELEC = -2801174.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 77859.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526786.7642 EKtot = 533015.1237 EPtot = -2059801.8880 BOND = 22161.0695 ANGLE = 58674.2047 DIHED = 77401.3205 1-4 NB = 25868.1229 1-4 EEL = 341410.3570 VDWAALS = 217783.7951 EELEC = -2803100.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 77860.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526784.1089 EKtot = 532442.0359 EPtot = -2059226.1448 BOND = 22247.1809 ANGLE = 58506.0848 DIHED = 77483.1537 1-4 NB = 25670.5093 1-4 EEL = 341239.5718 VDWAALS = 215916.9787 EELEC = -2800289.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 77861.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526791.5065 EKtot = 532503.1573 EPtot = -2059294.6638 BOND = 22012.8668 ANGLE = 58550.1333 DIHED = 77441.0938 1-4 NB = 25748.1781 1-4 EEL = 340995.7531 VDWAALS = 217251.5949 EELEC = -2801294.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 77862.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526789.5456 EKtot = 532667.5814 EPtot = -2059457.1270 BOND = 22085.9605 ANGLE = 58471.1503 DIHED = 77479.7813 1-4 NB = 25842.3684 1-4 EEL = 341251.2933 VDWAALS = 215677.0667 EELEC = -2800264.7475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 77863.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526791.3148 EKtot = 533019.5641 EPtot = -2059810.8789 BOND = 22044.0865 ANGLE = 58489.2828 DIHED = 77438.7221 1-4 NB = 25779.0484 1-4 EEL = 341353.4165 VDWAALS = 217937.2242 EELEC = -2802852.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 77864.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526796.6510 EKtot = 532526.5614 EPtot = -2059323.2125 BOND = 21900.2770 ANGLE = 58623.0052 DIHED = 77371.7906 1-4 NB = 25726.4055 1-4 EEL = 341303.3457 VDWAALS = 216096.0502 EELEC = -2800344.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 77865.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526785.6316 EKtot = 532578.6052 EPtot = -2059364.2369 BOND = 22336.4895 ANGLE = 58321.8118 DIHED = 77515.3461 1-4 NB = 25530.9861 1-4 EEL = 340983.8918 VDWAALS = 218288.1008 EELEC = -2802340.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 77866.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526787.6280 EKtot = 532858.9166 EPtot = -2059646.5446 BOND = 22271.2350 ANGLE = 58545.8818 DIHED = 77512.7519 1-4 NB = 25762.3567 1-4 EEL = 341299.2135 VDWAALS = 217743.9449 EELEC = -2802781.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 77867.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526791.6358 EKtot = 532838.0405 EPtot = -2059629.6763 BOND = 22048.2092 ANGLE = 58371.4584 DIHED = 77507.8034 1-4 NB = 25852.8129 1-4 EEL = 341326.3375 VDWAALS = 216982.2563 EELEC = -2801718.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 77868.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526788.2478 EKtot = 533337.7357 EPtot = -2060125.9835 BOND = 22122.0684 ANGLE = 58759.6274 DIHED = 77568.5812 1-4 NB = 25732.2321 1-4 EEL = 340922.7479 VDWAALS = 215866.0931 EELEC = -2801097.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 77869.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526789.1809 EKtot = 533374.9652 EPtot = -2060164.1461 BOND = 22192.3120 ANGLE = 58514.8800 DIHED = 77656.3938 1-4 NB = 25519.3571 1-4 EEL = 340937.6286 VDWAALS = 217864.2916 EELEC = -2802849.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 77870.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526791.2842 EKtot = 533000.0565 EPtot = -2059791.3407 BOND = 21998.9395 ANGLE = 58897.7488 DIHED = 77609.2538 1-4 NB = 25681.0033 1-4 EEL = 341255.1595 VDWAALS = 217575.3025 EELEC = -2802808.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 77871.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526789.5870 EKtot = 532600.0166 EPtot = -2059389.6037 BOND = 22070.9557 ANGLE = 58653.7121 DIHED = 77598.5692 1-4 NB = 25654.2526 1-4 EEL = 341106.1002 VDWAALS = 218472.3735 EELEC = -2802945.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 77872.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526791.3734 EKtot = 533196.3483 EPtot = -2059987.7217 BOND = 22198.0242 ANGLE = 58627.8713 DIHED = 77402.6033 1-4 NB = 25722.2877 1-4 EEL = 341202.5754 VDWAALS = 217642.0502 EELEC = -2802783.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 77873.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526790.0615 EKtot = 532248.5894 EPtot = -2059038.6509 BOND = 22159.8662 ANGLE = 58959.7362 DIHED = 77270.7183 1-4 NB = 25701.3274 1-4 EEL = 341134.5641 VDWAALS = 217031.5908 EELEC = -2801296.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 77874.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526790.7718 EKtot = 533676.2305 EPtot = -2060467.0023 BOND = 22426.5676 ANGLE = 58526.5937 DIHED = 77471.0207 1-4 NB = 25625.4527 1-4 EEL = 341009.2676 VDWAALS = 217573.3009 EELEC = -2803099.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 77875.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526795.0787 EKtot = 533637.8843 EPtot = -2060432.9630 BOND = 22063.2608 ANGLE = 58645.5895 DIHED = 77365.7259 1-4 NB = 25586.8704 1-4 EEL = 341194.1510 VDWAALS = 217729.2182 EELEC = -2803017.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 77876.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526798.8825 EKtot = 533292.2285 EPtot = -2060091.1109 BOND = 22164.0207 ANGLE = 58444.1084 DIHED = 77421.2533 1-4 NB = 25613.4456 1-4 EEL = 340930.6705 VDWAALS = 216567.4020 EELEC = -2801232.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 77877.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526796.2098 EKtot = 533251.3770 EPtot = -2060047.5869 BOND = 22092.5500 ANGLE = 58825.8698 DIHED = 77407.6208 1-4 NB = 25621.0707 1-4 EEL = 341160.2753 VDWAALS = 218200.9539 EELEC = -2803355.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 77878.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526793.5163 EKtot = 533171.7631 EPtot = -2059965.2794 BOND = 22015.9374 ANGLE = 58703.6777 DIHED = 77462.2709 1-4 NB = 25583.0797 1-4 EEL = 341035.4012 VDWAALS = 216991.3498 EELEC = -2801756.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 77879.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526790.1604 EKtot = 532627.4076 EPtot = -2059417.5680 BOND = 21791.4988 ANGLE = 58891.3571 DIHED = 77419.6457 1-4 NB = 25708.5227 1-4 EEL = 341168.6664 VDWAALS = 217305.1146 EELEC = -2801702.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 77880.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526785.4905 EKtot = 533035.2181 EPtot = -2059820.7086 BOND = 22184.7405 ANGLE = 58630.2617 DIHED = 77227.2655 1-4 NB = 25660.0331 1-4 EEL = 341137.5209 VDWAALS = 217305.5218 EELEC = -2801966.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 77881.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526789.4919 EKtot = 532900.5742 EPtot = -2059690.0660 BOND = 22113.5883 ANGLE = 58764.7329 DIHED = 77426.8268 1-4 NB = 25567.0341 1-4 EEL = 341295.0437 VDWAALS = 218323.6101 EELEC = -2803180.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 77882.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1526790.5989 EKtot = 531898.5894 EPtot = -2058689.1883 BOND = 21992.2299 ANGLE = 58691.6530 DIHED = 77389.3703 1-4 NB = 25766.0069 1-4 EEL = 341460.9402 VDWAALS = 215572.2721 EELEC = -2799561.6607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 77883.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526796.0178 EKtot = 533171.9279 EPtot = -2059967.9456 BOND = 22043.7995 ANGLE = 58414.9447 DIHED = 77436.6641 1-4 NB = 25755.3997 1-4 EEL = 341117.2960 VDWAALS = 218431.9393 EELEC = -2803167.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 77884.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526792.6882 EKtot = 532974.0708 EPtot = -2059766.7590 BOND = 22094.9888 ANGLE = 58614.8402 DIHED = 77630.1789 1-4 NB = 25741.9272 1-4 EEL = 341013.6866 VDWAALS = 216600.4967 EELEC = -2801462.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 77885.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526795.2969 EKtot = 533091.9285 EPtot = -2059887.2255 BOND = 22013.5449 ANGLE = 58451.7917 DIHED = 77520.4016 1-4 NB = 25796.9806 1-4 EEL = 341235.3920 VDWAALS = 217942.8729 EELEC = -2802848.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 77886.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526788.0261 EKtot = 532606.9286 EPtot = -2059394.9547 BOND = 22074.7999 ANGLE = 58325.9957 DIHED = 77459.1350 1-4 NB = 25823.8456 1-4 EEL = 341465.8516 VDWAALS = 217199.8207 EELEC = -2801744.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 77887.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526782.4297 EKtot = 532197.1574 EPtot = -2058979.5871 BOND = 22143.6655 ANGLE = 58846.6687 DIHED = 77330.0595 1-4 NB = 25628.7704 1-4 EEL = 341069.7032 VDWAALS = 217790.4683 EELEC = -2801788.9227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 77888.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526791.5981 EKtot = 533147.0928 EPtot = -2059938.6909 BOND = 22243.2788 ANGLE = 58554.4457 DIHED = 77534.9740 1-4 NB = 25543.4444 1-4 EEL = 341057.8146 VDWAALS = 217714.2116 EELEC = -2802586.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 77889.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526792.3594 EKtot = 533320.2842 EPtot = -2060112.6436 BOND = 22056.3938 ANGLE = 58299.3332 DIHED = 77543.7241 1-4 NB = 25604.6699 1-4 EEL = 340997.5252 VDWAALS = 217402.1171 EELEC = -2802016.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 77890.000 TEMP(K) = 347.43 PRESS = 0.0 Etot = -1526783.4493 EKtot = 531478.7567 EPtot = -2058262.2060 BOND = 22137.0150 ANGLE = 58621.0786 DIHED = 77390.6629 1-4 NB = 25623.8727 1-4 EEL = 341080.6015 VDWAALS = 217569.1405 EELEC = -2800684.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 77891.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526790.2788 EKtot = 533539.2067 EPtot = -2060329.4854 BOND = 21940.3284 ANGLE = 58546.7310 DIHED = 77549.3509 1-4 NB = 25683.8876 1-4 EEL = 341026.4979 VDWAALS = 217559.4832 EELEC = -2802635.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 77892.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526791.4326 EKtot = 532821.4150 EPtot = -2059612.8476 BOND = 22152.2427 ANGLE = 58819.5886 DIHED = 77411.3821 1-4 NB = 25664.4629 1-4 EEL = 341240.8705 VDWAALS = 217009.9736 EELEC = -2801911.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 77893.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526788.9399 EKtot = 533541.4607 EPtot = -2060330.4006 BOND = 22362.7862 ANGLE = 58521.7904 DIHED = 77358.1934 1-4 NB = 25670.1376 1-4 EEL = 341445.7664 VDWAALS = 217425.8187 EELEC = -2803114.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 77894.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526796.6694 EKtot = 533626.7638 EPtot = -2060423.4332 BOND = 21924.8113 ANGLE = 58680.9861 DIHED = 77180.2004 1-4 NB = 25578.5547 1-4 EEL = 340985.1976 VDWAALS = 216384.6159 EELEC = -2801157.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 77895.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526789.8274 EKtot = 533146.0678 EPtot = -2059935.8952 BOND = 22247.7953 ANGLE = 58842.5762 DIHED = 77292.7777 1-4 NB = 25479.4765 1-4 EEL = 340987.2413 VDWAALS = 218639.8199 EELEC = -2803425.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 77896.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526784.8845 EKtot = 532888.6200 EPtot = -2059673.5045 BOND = 22321.8101 ANGLE = 58568.3255 DIHED = 77486.2484 1-4 NB = 25535.6840 1-4 EEL = 340931.1445 VDWAALS = 218465.4355 EELEC = -2802982.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 77897.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526782.3480 EKtot = 532381.0812 EPtot = -2059163.4293 BOND = 22256.8929 ANGLE = 58614.5139 DIHED = 77450.7209 1-4 NB = 25719.4043 1-4 EEL = 341189.5049 VDWAALS = 219085.3240 EELEC = -2803479.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 77898.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526791.0195 EKtot = 533054.0922 EPtot = -2059845.1117 BOND = 22033.1107 ANGLE = 58593.6498 DIHED = 77542.8088 1-4 NB = 25739.3807 1-4 EEL = 341104.1008 VDWAALS = 217321.4102 EELEC = -2802179.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 77899.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526792.6881 EKtot = 533906.4064 EPtot = -2060699.0944 BOND = 22245.4730 ANGLE = 58307.5312 DIHED = 77562.5043 1-4 NB = 25635.2364 1-4 EEL = 340910.1801 VDWAALS = 217555.7394 EELEC = -2802915.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 77900.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526785.5206 EKtot = 533651.8003 EPtot = -2060437.3209 BOND = 22261.5183 ANGLE = 58656.2185 DIHED = 77433.8712 1-4 NB = 25736.5618 1-4 EEL = 341234.1222 VDWAALS = 217635.1183 EELEC = -2803394.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 77901.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526790.6401 EKtot = 532651.6912 EPtot = -2059442.3313 BOND = 21810.5015 ANGLE = 58541.0917 DIHED = 77343.6649 1-4 NB = 25635.4599 1-4 EEL = 341348.5542 VDWAALS = 218813.6006 EELEC = -2802935.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 77902.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526785.9450 EKtot = 533043.7177 EPtot = -2059829.6627 BOND = 22122.6273 ANGLE = 58823.1390 DIHED = 77579.5164 1-4 NB = 25759.8800 1-4 EEL = 341151.8535 VDWAALS = 217661.9807 EELEC = -2802928.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 77903.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526783.9413 EKtot = 532204.6267 EPtot = -2058988.5681 BOND = 22112.9696 ANGLE = 58675.9273 DIHED = 77392.1360 1-4 NB = 25698.4682 1-4 EEL = 341261.4279 VDWAALS = 217587.8700 EELEC = -2801717.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 77904.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526784.4665 EKtot = 532317.9042 EPtot = -2059102.3708 BOND = 22225.2991 ANGLE = 58434.3508 DIHED = 77505.5300 1-4 NB = 25717.5611 1-4 EEL = 341356.7868 VDWAALS = 217711.1243 EELEC = -2802053.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 77905.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526789.2663 EKtot = 533779.8273 EPtot = -2060569.0936 BOND = 22173.8905 ANGLE = 58462.9635 DIHED = 77267.5387 1-4 NB = 25723.8689 1-4 EEL = 341176.5698 VDWAALS = 216741.3763 EELEC = -2802115.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 77906.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526782.1569 EKtot = 532838.5459 EPtot = -2059620.7028 BOND = 22269.6083 ANGLE = 58613.2002 DIHED = 77426.3703 1-4 NB = 25553.4837 1-4 EEL = 341244.7796 VDWAALS = 218362.8553 EELEC = -2803091.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 77907.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526785.3219 EKtot = 533570.5408 EPtot = -2060355.8626 BOND = 22278.5457 ANGLE = 58141.0636 DIHED = 77474.7399 1-4 NB = 25545.4685 1-4 EEL = 341140.2133 VDWAALS = 217477.4717 EELEC = -2802413.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 77908.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526793.0257 EKtot = 533312.5911 EPtot = -2060105.6168 BOND = 22077.7715 ANGLE = 58393.0977 DIHED = 77320.6594 1-4 NB = 25636.5972 1-4 EEL = 341394.1540 VDWAALS = 217975.2702 EELEC = -2802903.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 77909.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526792.0075 EKtot = 534023.8787 EPtot = -2060815.8862 BOND = 21985.6786 ANGLE = 58583.7859 DIHED = 77400.7229 1-4 NB = 25760.4739 1-4 EEL = 341095.1083 VDWAALS = 217203.5295 EELEC = -2802845.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 77910.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526797.5687 EKtot = 533125.3272 EPtot = -2059922.8959 BOND = 22133.8743 ANGLE = 58352.5985 DIHED = 77276.5949 1-4 NB = 25799.9171 1-4 EEL = 341047.5232 VDWAALS = 217439.1547 EELEC = -2801972.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 77911.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526788.3814 EKtot = 533126.9747 EPtot = -2059915.3561 BOND = 22266.2668 ANGLE = 58663.2089 DIHED = 77434.6085 1-4 NB = 25777.3459 1-4 EEL = 341125.5770 VDWAALS = 216282.2042 EELEC = -2801464.5674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 77912.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526788.8439 EKtot = 532591.3827 EPtot = -2059380.2265 BOND = 22067.7519 ANGLE = 58565.2157 DIHED = 77424.6862 1-4 NB = 25710.6155 1-4 EEL = 341342.7463 VDWAALS = 217995.6818 EELEC = -2802486.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 77913.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526792.2919 EKtot = 533638.3056 EPtot = -2060430.5975 BOND = 22047.0885 ANGLE = 58778.3671 DIHED = 77344.7594 1-4 NB = 25687.2752 1-4 EEL = 341526.4647 VDWAALS = 217084.1213 EELEC = -2802898.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 77914.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526790.8452 EKtot = 532961.7168 EPtot = -2059752.5620 BOND = 22104.9175 ANGLE = 59189.5285 DIHED = 77298.1936 1-4 NB = 25650.4101 1-4 EEL = 341040.0987 VDWAALS = 216946.2465 EELEC = -2801981.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 77915.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526794.1524 EKtot = 533307.4140 EPtot = -2060101.5664 BOND = 21801.2862 ANGLE = 58684.8631 DIHED = 77318.2851 1-4 NB = 25731.5904 1-4 EEL = 341352.5715 VDWAALS = 218300.2601 EELEC = -2803290.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 77916.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526790.6049 EKtot = 532462.2659 EPtot = -2059252.8708 BOND = 22065.7446 ANGLE = 58553.2165 DIHED = 77609.0704 1-4 NB = 25838.2435 1-4 EEL = 341659.6091 VDWAALS = 216956.5799 EELEC = -2801935.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 77917.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526784.6043 EKtot = 533131.9651 EPtot = -2059916.5695 BOND = 22039.8864 ANGLE = 58615.8788 DIHED = 77311.8821 1-4 NB = 25633.9839 1-4 EEL = 341179.3865 VDWAALS = 217964.5602 EELEC = -2802662.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 77918.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526789.3505 EKtot = 533334.7286 EPtot = -2060124.0791 BOND = 22199.7445 ANGLE = 58125.7306 DIHED = 77500.1241 1-4 NB = 25714.1246 1-4 EEL = 341407.1468 VDWAALS = 217624.3768 EELEC = -2802695.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 77919.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526790.8439 EKtot = 533062.2110 EPtot = -2059853.0549 BOND = 22124.9047 ANGLE = 58497.7288 DIHED = 77336.3937 1-4 NB = 25746.7068 1-4 EEL = 341370.2612 VDWAALS = 217302.4018 EELEC = -2802231.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 77920.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526789.2065 EKtot = 532763.1932 EPtot = -2059552.3998 BOND = 22250.1691 ANGLE = 58445.0130 DIHED = 77309.7583 1-4 NB = 25651.9420 1-4 EEL = 341322.4890 VDWAALS = 217707.4975 EELEC = -2802239.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 77921.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526783.8879 EKtot = 533042.3746 EPtot = -2059826.2625 BOND = 21983.0415 ANGLE = 58587.7695 DIHED = 77454.5924 1-4 NB = 25718.6891 1-4 EEL = 341217.0621 VDWAALS = 216735.1035 EELEC = -2801522.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 77922.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526791.8067 EKtot = 533041.5897 EPtot = -2059833.3964 BOND = 22164.6474 ANGLE = 58314.7181 DIHED = 77445.0263 1-4 NB = 25683.2198 1-4 EEL = 341193.9189 VDWAALS = 217983.5825 EELEC = -2802618.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 77923.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526791.0041 EKtot = 532749.9506 EPtot = -2059540.9547 BOND = 22259.0433 ANGLE = 58432.1192 DIHED = 77305.9671 1-4 NB = 25666.7937 1-4 EEL = 341179.2742 VDWAALS = 218259.1118 EELEC = -2802643.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 77924.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526794.0861 EKtot = 533676.6871 EPtot = -2060470.7732 BOND = 21935.8120 ANGLE = 58739.9258 DIHED = 77443.4473 1-4 NB = 25711.5758 1-4 EEL = 341427.1430 VDWAALS = 217374.5053 EELEC = -2803103.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 77925.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526783.5248 EKtot = 532451.4203 EPtot = -2059234.9451 BOND = 22068.0841 ANGLE = 58871.4446 DIHED = 77455.8219 1-4 NB = 25682.5527 1-4 EEL = 341316.8596 VDWAALS = 216736.4717 EELEC = -2801366.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 77926.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526786.7900 EKtot = 533603.1607 EPtot = -2060389.9506 BOND = 21976.4473 ANGLE = 58769.7112 DIHED = 77329.1998 1-4 NB = 25676.6162 1-4 EEL = 341126.6649 VDWAALS = 216273.5032 EELEC = -2801542.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 77927.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526788.0645 EKtot = 533096.1826 EPtot = -2059884.2470 BOND = 22173.1507 ANGLE = 58879.9430 DIHED = 77331.4034 1-4 NB = 25650.0861 1-4 EEL = 341341.8871 VDWAALS = 217247.8295 EELEC = -2802508.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 77928.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526788.8688 EKtot = 533043.0772 EPtot = -2059831.9460 BOND = 22102.5379 ANGLE = 58730.9866 DIHED = 77412.8721 1-4 NB = 25616.9727 1-4 EEL = 341124.8664 VDWAALS = 217107.2981 EELEC = -2801927.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 77929.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526791.6742 EKtot = 533122.7757 EPtot = -2059914.4499 BOND = 22082.3339 ANGLE = 58747.1739 DIHED = 77520.7684 1-4 NB = 25593.5482 1-4 EEL = 341107.3786 VDWAALS = 216949.7863 EELEC = -2801915.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 77930.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526789.3658 EKtot = 533061.4678 EPtot = -2059850.8336 BOND = 22210.5639 ANGLE = 58673.8639 DIHED = 77261.0965 1-4 NB = 25658.8738 1-4 EEL = 341471.0995 VDWAALS = 217770.7114 EELEC = -2802897.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 77931.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526791.4886 EKtot = 532900.0434 EPtot = -2059691.5320 BOND = 22165.3274 ANGLE = 58763.5832 DIHED = 77300.2027 1-4 NB = 25672.3449 1-4 EEL = 341203.7991 VDWAALS = 218298.9699 EELEC = -2803095.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 77932.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526793.0607 EKtot = 533722.8861 EPtot = -2060515.9468 BOND = 22247.5800 ANGLE = 58664.1769 DIHED = 77517.9868 1-4 NB = 25686.2792 1-4 EEL = 341440.4688 VDWAALS = 218102.1276 EELEC = -2804174.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 77933.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526793.6087 EKtot = 534029.4809 EPtot = -2060823.0896 BOND = 22340.9076 ANGLE = 58497.6243 DIHED = 77216.6420 1-4 NB = 25690.1286 1-4 EEL = 341286.1373 VDWAALS = 218291.4295 EELEC = -2804145.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 77934.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526791.0145 EKtot = 533105.1681 EPtot = -2059896.1827 BOND = 22284.1372 ANGLE = 58633.2576 DIHED = 77293.5176 1-4 NB = 25729.2346 1-4 EEL = 341156.7414 VDWAALS = 216653.7720 EELEC = -2801646.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 77935.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526790.5955 EKtot = 533284.7274 EPtot = -2060075.3229 BOND = 22266.2698 ANGLE = 58583.4518 DIHED = 77490.4864 1-4 NB = 25614.6070 1-4 EEL = 341106.7971 VDWAALS = 217735.3377 EELEC = -2802872.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 77936.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526789.6714 EKtot = 533325.7032 EPtot = -2060115.3746 BOND = 22164.7149 ANGLE = 58497.2186 DIHED = 77430.4827 1-4 NB = 25615.6151 1-4 EEL = 341131.9743 VDWAALS = 217691.4752 EELEC = -2802646.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 77937.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526790.2175 EKtot = 532841.9525 EPtot = -2059632.1700 BOND = 22014.2108 ANGLE = 58049.5436 DIHED = 77281.2017 1-4 NB = 25785.8984 1-4 EEL = 341386.6040 VDWAALS = 217070.9081 EELEC = -2801220.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 77938.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526791.2205 EKtot = 532957.0127 EPtot = -2059748.2332 BOND = 22300.5588 ANGLE = 58579.3347 DIHED = 77500.9667 1-4 NB = 25588.5140 1-4 EEL = 341058.6797 VDWAALS = 217490.1195 EELEC = -2802266.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 77939.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526784.8583 EKtot = 533313.1372 EPtot = -2060097.9955 BOND = 22050.5793 ANGLE = 58666.3721 DIHED = 77483.7511 1-4 NB = 25722.5082 1-4 EEL = 341098.0192 VDWAALS = 215574.6489 EELEC = -2800693.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 77940.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526789.7377 EKtot = 532825.6088 EPtot = -2059615.3466 BOND = 22065.1852 ANGLE = 58443.7315 DIHED = 77511.4982 1-4 NB = 25563.4900 1-4 EEL = 340770.0261 VDWAALS = 217165.0571 EELEC = -2801134.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 77941.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526787.6139 EKtot = 533311.0005 EPtot = -2060098.6145 BOND = 22081.7064 ANGLE = 58628.3752 DIHED = 77402.3402 1-4 NB = 25690.6942 1-4 EEL = 341270.5802 VDWAALS = 217797.0712 EELEC = -2802969.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 77942.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526787.0902 EKtot = 532647.9445 EPtot = -2059435.0347 BOND = 21921.8067 ANGLE = 58668.9935 DIHED = 77353.3497 1-4 NB = 25807.3772 1-4 EEL = 341289.4181 VDWAALS = 216502.7849 EELEC = -2800978.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 77943.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526787.6852 EKtot = 533272.9255 EPtot = -2060060.6107 BOND = 22206.9019 ANGLE = 58416.7912 DIHED = 77493.9270 1-4 NB = 25733.1644 1-4 EEL = 341121.1213 VDWAALS = 217372.7739 EELEC = -2802405.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 77944.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526789.0439 EKtot = 532542.5580 EPtot = -2059331.6019 BOND = 22262.6022 ANGLE = 58182.6639 DIHED = 77550.6417 1-4 NB = 25571.2121 1-4 EEL = 341069.7481 VDWAALS = 214992.4902 EELEC = -2798960.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 77945.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526792.6695 EKtot = 532817.4238 EPtot = -2059610.0932 BOND = 21990.0418 ANGLE = 58664.8013 DIHED = 77500.8498 1-4 NB = 25754.9797 1-4 EEL = 341180.1307 VDWAALS = 217258.4708 EELEC = -2801959.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 77946.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526783.0842 EKtot = 532364.7968 EPtot = -2059147.8809 BOND = 21997.7420 ANGLE = 58444.3761 DIHED = 77557.7391 1-4 NB = 25653.3865 1-4 EEL = 341116.8495 VDWAALS = 216328.5050 EELEC = -2800246.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 77947.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526783.8008 EKtot = 533254.4418 EPtot = -2060038.2426 BOND = 21912.5221 ANGLE = 58514.5749 DIHED = 77476.7427 1-4 NB = 25634.6418 1-4 EEL = 341305.3255 VDWAALS = 216520.6720 EELEC = -2801402.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 77948.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526787.9388 EKtot = 533536.5899 EPtot = -2060324.5287 BOND = 21741.7727 ANGLE = 58314.7614 DIHED = 77249.0243 1-4 NB = 25552.7625 1-4 EEL = 341433.9527 VDWAALS = 218002.2103 EELEC = -2802619.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 77949.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526792.8953 EKtot = 533670.0135 EPtot = -2060462.9088 BOND = 21885.0056 ANGLE = 58388.1026 DIHED = 77471.6897 1-4 NB = 25705.8998 1-4 EEL = 341308.2129 VDWAALS = 216909.9371 EELEC = -2802131.7566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 77950.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526791.3226 EKtot = 532613.9751 EPtot = -2059405.2977 BOND = 22018.5689 ANGLE = 58368.2969 DIHED = 77529.1425 1-4 NB = 25771.5961 1-4 EEL = 341074.5577 VDWAALS = 215611.4500 EELEC = -2799778.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 77951.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526787.5135 EKtot = 532992.6603 EPtot = -2059780.1737 BOND = 22250.7283 ANGLE = 58613.4733 DIHED = 77342.4568 1-4 NB = 25629.9210 1-4 EEL = 341193.5348 VDWAALS = 217544.4029 EELEC = -2802354.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 77952.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526787.7577 EKtot = 532418.2581 EPtot = -2059206.0158 BOND = 21842.3436 ANGLE = 58779.4950 DIHED = 77555.3316 1-4 NB = 25559.9125 1-4 EEL = 341138.0131 VDWAALS = 215705.3138 EELEC = -2799786.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 77953.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526785.4350 EKtot = 533452.8386 EPtot = -2060238.2736 BOND = 22001.6985 ANGLE = 58656.7684 DIHED = 77434.9167 1-4 NB = 25591.4333 1-4 EEL = 341054.3164 VDWAALS = 216751.4598 EELEC = -2801728.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 77954.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526788.9380 EKtot = 532899.5546 EPtot = -2059688.4926 BOND = 22061.6300 ANGLE = 58306.0170 DIHED = 77525.1743 1-4 NB = 25704.4229 1-4 EEL = 341070.6635 VDWAALS = 217560.9947 EELEC = -2801917.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 77955.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526787.4527 EKtot = 532838.8741 EPtot = -2059626.3269 BOND = 22244.7778 ANGLE = 58644.6760 DIHED = 77496.0254 1-4 NB = 25589.4944 1-4 EEL = 341097.2118 VDWAALS = 216242.6366 EELEC = -2800941.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 77956.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526784.3675 EKtot = 533138.2550 EPtot = -2059922.6225 BOND = 22030.6881 ANGLE = 58478.0274 DIHED = 77491.0864 1-4 NB = 25689.0218 1-4 EEL = 341204.7903 VDWAALS = 217103.1574 EELEC = -2801919.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 77957.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526787.3091 EKtot = 532241.7018 EPtot = -2059029.0109 BOND = 22021.6578 ANGLE = 58470.2318 DIHED = 77460.6571 1-4 NB = 25671.3972 1-4 EEL = 341284.2054 VDWAALS = 217043.0834 EELEC = -2800980.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 77958.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526789.1572 EKtot = 532953.8037 EPtot = -2059742.9610 BOND = 22079.9234 ANGLE = 58681.1789 DIHED = 77496.4857 1-4 NB = 25638.6771 1-4 EEL = 340978.9423 VDWAALS = 217389.6517 EELEC = -2802007.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 77959.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526784.2853 EKtot = 532329.8358 EPtot = -2059114.1211 BOND = 22252.7507 ANGLE = 58788.0127 DIHED = 77538.4922 1-4 NB = 25590.3670 1-4 EEL = 340921.4166 VDWAALS = 216146.4945 EELEC = -2800351.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 77960.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526783.9882 EKtot = 532489.9049 EPtot = -2059273.8931 BOND = 22355.6641 ANGLE = 58617.8336 DIHED = 77395.0994 1-4 NB = 25658.7462 1-4 EEL = 341192.9141 VDWAALS = 216092.8456 EELEC = -2800586.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 77961.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526784.3689 EKtot = 531841.5692 EPtot = -2058625.9381 BOND = 22121.7117 ANGLE = 58813.3821 DIHED = 77310.1004 1-4 NB = 25754.7444 1-4 EEL = 341081.4304 VDWAALS = 217886.7371 EELEC = -2801594.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 77962.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526796.2555 EKtot = 533607.7014 EPtot = -2060403.9568 BOND = 21986.0591 ANGLE = 58513.5524 DIHED = 77473.1825 1-4 NB = 25670.7969 1-4 EEL = 341277.2393 VDWAALS = 217679.0930 EELEC = -2803003.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 77963.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526789.6069 EKtot = 532956.8306 EPtot = -2059746.4375 BOND = 21843.2936 ANGLE = 58425.3280 DIHED = 77369.6474 1-4 NB = 25767.9080 1-4 EEL = 341480.5428 VDWAALS = 218208.9066 EELEC = -2802842.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 77964.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526792.1497 EKtot = 533065.4698 EPtot = -2059857.6195 BOND = 22074.3911 ANGLE = 58680.2302 DIHED = 77340.7649 1-4 NB = 25698.9284 1-4 EEL = 340995.7564 VDWAALS = 215776.8517 EELEC = -2800424.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 77965.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526792.1996 EKtot = 533451.4538 EPtot = -2060243.6533 BOND = 22097.0815 ANGLE = 58765.2656 DIHED = 77288.7310 1-4 NB = 25671.7579 1-4 EEL = 340923.8461 VDWAALS = 217443.7426 EELEC = -2802434.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 77966.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526787.8092 EKtot = 533076.6573 EPtot = -2059864.4665 BOND = 22382.9923 ANGLE = 58274.3477 DIHED = 77368.7905 1-4 NB = 25566.2453 1-4 EEL = 340922.6371 VDWAALS = 216362.8730 EELEC = -2800742.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 77967.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526790.9908 EKtot = 532822.3585 EPtot = -2059613.3493 BOND = 22182.2507 ANGLE = 58674.5649 DIHED = 77357.6958 1-4 NB = 25755.6028 1-4 EEL = 341240.3858 VDWAALS = 218369.4168 EELEC = -2803193.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 77968.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526791.1293 EKtot = 533070.4173 EPtot = -2059861.5465 BOND = 22187.5111 ANGLE = 58728.9841 DIHED = 77449.5110 1-4 NB = 25568.4475 1-4 EEL = 340697.6716 VDWAALS = 217057.1753 EELEC = -2801550.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 77969.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526792.6828 EKtot = 533195.9270 EPtot = -2059988.6098 BOND = 22102.4488 ANGLE = 58448.0285 DIHED = 77475.9921 1-4 NB = 25694.2095 1-4 EEL = 340884.8677 VDWAALS = 216625.6014 EELEC = -2801219.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 77970.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526791.6422 EKtot = 532938.9222 EPtot = -2059730.5644 BOND = 21997.2274 ANGLE = 58397.8401 DIHED = 77447.2514 1-4 NB = 25615.1849 1-4 EEL = 341152.2808 VDWAALS = 216440.7731 EELEC = -2800781.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 77971.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526794.7507 EKtot = 533304.6525 EPtot = -2060099.4031 BOND = 21845.4322 ANGLE = 58333.5492 DIHED = 77584.8721 1-4 NB = 25783.6590 1-4 EEL = 341323.4154 VDWAALS = 217851.3757 EELEC = -2802821.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 77972.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526785.6116 EKtot = 532890.3704 EPtot = -2059675.9820 BOND = 22249.7619 ANGLE = 58290.1137 DIHED = 77587.7421 1-4 NB = 25747.2537 1-4 EEL = 341059.8795 VDWAALS = 217666.8317 EELEC = -2802277.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 77973.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526785.7662 EKtot = 532650.2728 EPtot = -2059436.0390 BOND = 21850.1323 ANGLE = 58580.4214 DIHED = 77436.2009 1-4 NB = 25666.2572 1-4 EEL = 341070.9607 VDWAALS = 215998.1595 EELEC = -2800038.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 77974.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526788.3182 EKtot = 532404.0079 EPtot = -2059192.3262 BOND = 22010.4486 ANGLE = 58218.1718 DIHED = 77580.2541 1-4 NB = 25748.6039 1-4 EEL = 341501.5557 VDWAALS = 216289.5144 EELEC = -2800540.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 77975.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526785.6869 EKtot = 533235.4577 EPtot = -2060021.1446 BOND = 21794.3569 ANGLE = 58623.9900 DIHED = 77377.1427 1-4 NB = 25677.1695 1-4 EEL = 340975.3286 VDWAALS = 217743.9612 EELEC = -2802213.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 77976.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526793.0342 EKtot = 533575.7703 EPtot = -2060368.8046 BOND = 21831.0076 ANGLE = 58281.8357 DIHED = 77562.5104 1-4 NB = 25720.7061 1-4 EEL = 341110.4958 VDWAALS = 217366.6627 EELEC = -2802242.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 77977.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526791.9930 EKtot = 533577.1216 EPtot = -2060369.1146 BOND = 21882.6451 ANGLE = 58495.3221 DIHED = 77340.9441 1-4 NB = 25702.0252 1-4 EEL = 340950.4937 VDWAALS = 217274.8466 EELEC = -2802015.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 77978.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526786.3698 EKtot = 532766.5207 EPtot = -2059552.8905 BOND = 22224.4826 ANGLE = 58072.2260 DIHED = 77322.1092 1-4 NB = 25567.5089 1-4 EEL = 341234.4200 VDWAALS = 217549.8268 EELEC = -2801523.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 77979.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526786.3594 EKtot = 533670.7642 EPtot = -2060457.1236 BOND = 22286.3462 ANGLE = 58130.4081 DIHED = 77585.1110 1-4 NB = 25670.3599 1-4 EEL = 340590.6311 VDWAALS = 216593.1953 EELEC = -2801313.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 77980.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526787.3986 EKtot = 532994.0426 EPtot = -2059781.4413 BOND = 22054.1309 ANGLE = 58523.9855 DIHED = 77370.2950 1-4 NB = 25607.4752 1-4 EEL = 340793.8683 VDWAALS = 216358.9198 EELEC = -2800490.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 77981.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526786.4606 EKtot = 533564.7744 EPtot = -2060351.2350 BOND = 21923.7732 ANGLE = 58383.5730 DIHED = 77258.4019 1-4 NB = 25707.9661 1-4 EEL = 340838.1472 VDWAALS = 217378.0685 EELEC = -2801841.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 77982.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526788.2674 EKtot = 533073.4943 EPtot = -2059861.7617 BOND = 22123.1282 ANGLE = 58386.2387 DIHED = 77389.6859 1-4 NB = 25727.2267 1-4 EEL = 341236.6319 VDWAALS = 217174.7983 EELEC = -2801899.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 77983.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526792.9534 EKtot = 533446.6038 EPtot = -2060239.5572 BOND = 21701.2379 ANGLE = 58388.9476 DIHED = 77353.0293 1-4 NB = 25874.2902 1-4 EEL = 341164.8046 VDWAALS = 216419.0528 EELEC = -2801140.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 77984.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526785.1350 EKtot = 532199.7757 EPtot = -2058984.9107 BOND = 22070.7554 ANGLE = 58784.2563 DIHED = 77351.7641 1-4 NB = 25658.7138 1-4 EEL = 341066.3240 VDWAALS = 217542.3204 EELEC = -2801459.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 77985.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526787.9191 EKtot = 533384.7614 EPtot = -2060172.6805 BOND = 21883.4680 ANGLE = 58817.4286 DIHED = 77366.0518 1-4 NB = 25686.8985 1-4 EEL = 341049.2002 VDWAALS = 217115.2463 EELEC = -2802090.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 77986.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526786.8305 EKtot = 532686.2265 EPtot = -2059473.0571 BOND = 21980.0668 ANGLE = 58391.4164 DIHED = 77240.3302 1-4 NB = 25676.6231 1-4 EEL = 340827.5918 VDWAALS = 217014.2016 EELEC = -2800603.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 77987.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526780.9385 EKtot = 532406.4633 EPtot = -2059187.4018 BOND = 22092.6796 ANGLE = 58713.0590 DIHED = 77527.5888 1-4 NB = 25557.3325 1-4 EEL = 340843.8759 VDWAALS = 217760.0716 EELEC = -2801682.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 77988.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526792.6630 EKtot = 532689.1575 EPtot = -2059481.8205 BOND = 21920.3723 ANGLE = 58590.0756 DIHED = 77385.4499 1-4 NB = 25777.6214 1-4 EEL = 341210.8725 VDWAALS = 216684.1506 EELEC = -2801050.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 77989.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526795.5656 EKtot = 532793.1355 EPtot = -2059588.7012 BOND = 21834.4243 ANGLE = 58375.0371 DIHED = 77473.3820 1-4 NB = 25696.8852 1-4 EEL = 341040.9332 VDWAALS = 217873.0859 EELEC = -2801882.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 77990.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526784.7361 EKtot = 532740.0032 EPtot = -2059524.7393 BOND = 22141.4338 ANGLE = 58751.8519 DIHED = 77459.6276 1-4 NB = 25656.1426 1-4 EEL = 341030.9823 VDWAALS = 218494.1584 EELEC = -2803058.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 77991.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526789.3437 EKtot = 532929.5236 EPtot = -2059718.8673 BOND = 22417.1622 ANGLE = 58438.1664 DIHED = 77429.1024 1-4 NB = 25728.9980 1-4 EEL = 341164.0225 VDWAALS = 218436.0477 EELEC = -2803332.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 77992.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526790.8044 EKtot = 533470.1373 EPtot = -2060260.9417 BOND = 22066.4188 ANGLE = 58764.0305 DIHED = 77324.2840 1-4 NB = 25680.6679 1-4 EEL = 341143.6643 VDWAALS = 218703.4517 EELEC = -2803943.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 77993.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526790.3320 EKtot = 533209.1368 EPtot = -2059999.4688 BOND = 22075.5134 ANGLE = 58687.8988 DIHED = 77197.6890 1-4 NB = 25642.0805 1-4 EEL = 341246.8152 VDWAALS = 216716.0029 EELEC = -2801565.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 77994.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526785.3403 EKtot = 532117.6024 EPtot = -2058902.9428 BOND = 22278.8157 ANGLE = 58639.1027 DIHED = 77523.6159 1-4 NB = 25646.3044 1-4 EEL = 341159.6976 VDWAALS = 216360.4219 EELEC = -2800510.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 77995.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526781.9682 EKtot = 533070.2876 EPtot = -2059852.2558 BOND = 22135.1416 ANGLE = 58712.5300 DIHED = 77590.7207 1-4 NB = 25664.3917 1-4 EEL = 340824.2380 VDWAALS = 218174.2158 EELEC = -2802953.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 77996.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526783.9355 EKtot = 532900.1915 EPtot = -2059684.1270 BOND = 22254.0991 ANGLE = 58666.0494 DIHED = 77427.9504 1-4 NB = 25661.9017 1-4 EEL = 341109.0870 VDWAALS = 216687.5282 EELEC = -2801490.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 77997.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526788.5896 EKtot = 533422.7524 EPtot = -2060211.3421 BOND = 22024.5111 ANGLE = 58585.5829 DIHED = 77409.0713 1-4 NB = 25653.4983 1-4 EEL = 341140.9722 VDWAALS = 217130.4828 EELEC = -2802155.4606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 77998.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526790.0495 EKtot = 533667.1431 EPtot = -2060457.1926 BOND = 22181.5249 ANGLE = 58420.7914 DIHED = 77487.0204 1-4 NB = 25742.9436 1-4 EEL = 341256.0705 VDWAALS = 217256.0183 EELEC = -2802801.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 77999.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526789.0826 EKtot = 533253.1346 EPtot = -2060042.2173 BOND = 22242.1029 ANGLE = 58363.4697 DIHED = 77423.4378 1-4 NB = 25690.2569 1-4 EEL = 341111.1863 VDWAALS = 217761.0629 EELEC = -2802633.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 78000.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526787.5592 EKtot = 533421.9943 EPtot = -2060209.5535 BOND = 22106.6859 ANGLE = 58559.9555 DIHED = 77458.9391 1-4 NB = 25743.0758 1-4 EEL = 341219.3875 VDWAALS = 217076.8124 EELEC = -2802374.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 78001.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526783.9297 EKtot = 532656.1311 EPtot = -2059440.0609 BOND = 22124.0640 ANGLE = 58855.5442 DIHED = 77642.0504 1-4 NB = 25565.7776 1-4 EEL = 341087.2773 VDWAALS = 216679.8948 EELEC = -2801394.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 78002.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526792.1088 EKtot = 532979.5601 EPtot = -2059771.6689 BOND = 21816.0329 ANGLE = 58467.6561 DIHED = 77483.4341 1-4 NB = 25727.7784 1-4 EEL = 341368.7529 VDWAALS = 217430.1319 EELEC = -2802065.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 78003.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526783.7788 EKtot = 532410.7100 EPtot = -2059194.4888 BOND = 22044.3134 ANGLE = 58500.5026 DIHED = 77300.1382 1-4 NB = 25846.6199 1-4 EEL = 341235.5475 VDWAALS = 216586.2478 EELEC = -2800707.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 78004.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526787.4626 EKtot = 533174.4143 EPtot = -2059961.8769 BOND = 22004.8130 ANGLE = 58451.2362 DIHED = 77577.5464 1-4 NB = 25566.9840 1-4 EEL = 340976.3360 VDWAALS = 216321.9259 EELEC = -2800860.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 78005.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526783.1127 EKtot = 532436.1887 EPtot = -2059219.3015 BOND = 22237.4634 ANGLE = 58531.6256 DIHED = 77330.0066 1-4 NB = 25608.1250 1-4 EEL = 341347.9199 VDWAALS = 217290.2363 EELEC = -2801564.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 78006.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526785.9571 EKtot = 533792.4220 EPtot = -2060578.3791 BOND = 22043.5474 ANGLE = 58886.5063 DIHED = 77384.4277 1-4 NB = 25604.7319 1-4 EEL = 340996.0691 VDWAALS = 218514.0282 EELEC = -2804007.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 78007.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526792.2279 EKtot = 533681.3678 EPtot = -2060473.5957 BOND = 21953.2007 ANGLE = 58561.0174 DIHED = 77511.3910 1-4 NB = 25700.9477 1-4 EEL = 341074.1535 VDWAALS = 216303.3855 EELEC = -2801577.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 78008.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526785.8705 EKtot = 533268.0967 EPtot = -2060053.9672 BOND = 22065.6193 ANGLE = 58671.7641 DIHED = 77445.9691 1-4 NB = 25804.4638 1-4 EEL = 341375.2328 VDWAALS = 218090.1249 EELEC = -2803507.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 78009.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526793.0526 EKtot = 533857.2398 EPtot = -2060650.2924 BOND = 22100.7753 ANGLE = 58408.0282 DIHED = 77374.4679 1-4 NB = 25520.8171 1-4 EEL = 340987.8384 VDWAALS = 217303.3648 EELEC = -2802345.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 78010.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526786.9592 EKtot = 532403.4580 EPtot = -2059190.4172 BOND = 22122.6450 ANGLE = 58822.7302 DIHED = 77424.3323 1-4 NB = 25674.4105 1-4 EEL = 341133.4754 VDWAALS = 216027.0536 EELEC = -2800395.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 78011.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526795.0398 EKtot = 533543.9374 EPtot = -2060338.9772 BOND = 22214.0009 ANGLE = 58599.5343 DIHED = 77280.6585 1-4 NB = 25697.4670 1-4 EEL = 341178.3313 VDWAALS = 217483.8832 EELEC = -2802792.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 78012.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526788.1119 EKtot = 532694.6842 EPtot = -2059482.7961 BOND = 22148.5062 ANGLE = 58860.4603 DIHED = 77454.2886 1-4 NB = 25606.4083 1-4 EEL = 340916.5989 VDWAALS = 217518.7053 EELEC = -2801987.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 78013.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526787.7595 EKtot = 532084.7327 EPtot = -2058872.4922 BOND = 22051.2917 ANGLE = 59028.7028 DIHED = 77510.6791 1-4 NB = 25596.4454 1-4 EEL = 341172.3620 VDWAALS = 217305.4880 EELEC = -2801537.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 78014.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526790.2849 EKtot = 533720.3431 EPtot = -2060510.6280 BOND = 22152.2301 ANGLE = 58749.8196 DIHED = 77550.8957 1-4 NB = 25668.7384 1-4 EEL = 341203.8662 VDWAALS = 218529.9344 EELEC = -2804366.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 78015.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526786.9925 EKtot = 533794.0584 EPtot = -2060581.0509 BOND = 22133.1663 ANGLE = 58953.4819 DIHED = 77525.9261 1-4 NB = 25741.0530 1-4 EEL = 341241.5305 VDWAALS = 217393.6409 EELEC = -2803569.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 78016.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526787.2391 EKtot = 532566.8275 EPtot = -2059354.0666 BOND = 22173.6867 ANGLE = 58927.5034 DIHED = 77323.0277 1-4 NB = 25684.3085 1-4 EEL = 341153.7152 VDWAALS = 217350.7515 EELEC = -2801967.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 78017.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526793.2821 EKtot = 533669.5992 EPtot = -2060462.8813 BOND = 22074.7610 ANGLE = 58817.0339 DIHED = 77436.0759 1-4 NB = 25581.0265 1-4 EEL = 341248.3578 VDWAALS = 217137.4097 EELEC = -2802757.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 78018.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526786.8217 EKtot = 532948.7562 EPtot = -2059735.5779 BOND = 22227.0957 ANGLE = 58800.5781 DIHED = 77598.3225 1-4 NB = 25563.6976 1-4 EEL = 341093.9741 VDWAALS = 217002.7971 EELEC = -2802022.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 78019.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526782.5935 EKtot = 532409.0129 EPtot = -2059191.6064 BOND = 22195.3572 ANGLE = 59031.3460 DIHED = 77544.3723 1-4 NB = 25684.6900 1-4 EEL = 341189.4520 VDWAALS = 218150.0280 EELEC = -2802986.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 78020.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526784.9757 EKtot = 532902.2446 EPtot = -2059687.2202 BOND = 21890.2593 ANGLE = 58828.7184 DIHED = 77392.9174 1-4 NB = 25714.7568 1-4 EEL = 341112.4911 VDWAALS = 217578.4166 EELEC = -2802204.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 78021.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526789.0752 EKtot = 532319.8719 EPtot = -2059108.9471 BOND = 22225.6081 ANGLE = 58703.0194 DIHED = 77460.2775 1-4 NB = 25649.3304 1-4 EEL = 341305.0595 VDWAALS = 217615.0081 EELEC = -2802067.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 78022.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526784.4075 EKtot = 532921.8202 EPtot = -2059706.2278 BOND = 22042.0607 ANGLE = 58393.5241 DIHED = 77381.2938 1-4 NB = 25626.6268 1-4 EEL = 341122.6360 VDWAALS = 216471.0360 EELEC = -2800743.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 78023.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526784.1390 EKtot = 532991.9348 EPtot = -2059776.0738 BOND = 21945.5352 ANGLE = 58668.5067 DIHED = 77392.6683 1-4 NB = 25758.9739 1-4 EEL = 341607.7064 VDWAALS = 217153.9048 EELEC = -2802303.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 78024.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526783.8257 EKtot = 532851.6876 EPtot = -2059635.5134 BOND = 22114.5699 ANGLE = 58769.2889 DIHED = 77395.1797 1-4 NB = 25745.3409 1-4 EEL = 341491.7550 VDWAALS = 216718.3043 EELEC = -2801869.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 78025.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526796.2582 EKtot = 533330.3502 EPtot = -2060126.6084 BOND = 22298.5017 ANGLE = 58556.9570 DIHED = 77426.4798 1-4 NB = 25575.4630 1-4 EEL = 341213.8846 VDWAALS = 218673.6277 EELEC = -2803871.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 78026.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526782.5729 EKtot = 532840.8552 EPtot = -2059623.4281 BOND = 22007.9821 ANGLE = 58727.7434 DIHED = 77455.1560 1-4 NB = 25623.7277 1-4 EEL = 341366.7857 VDWAALS = 217223.6498 EELEC = -2802028.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 78027.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526786.6464 EKtot = 532786.6185 EPtot = -2059573.2648 BOND = 22265.6201 ANGLE = 58537.2690 DIHED = 77546.4050 1-4 NB = 25654.2139 1-4 EEL = 341319.1146 VDWAALS = 217220.3054 EELEC = -2802116.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 78028.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526785.0855 EKtot = 533799.2657 EPtot = -2060584.3512 BOND = 22436.8920 ANGLE = 58878.7595 DIHED = 77516.4383 1-4 NB = 25589.3690 1-4 EEL = 341274.9516 VDWAALS = 216896.7982 EELEC = -2803177.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 78029.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526784.6742 EKtot = 532639.5579 EPtot = -2059424.2321 BOND = 22114.8980 ANGLE = 58889.7559 DIHED = 77416.6346 1-4 NB = 25680.5429 1-4 EEL = 340960.2273 VDWAALS = 217169.5605 EELEC = -2801655.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 78030.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526780.6345 EKtot = 532479.9737 EPtot = -2059260.6082 BOND = 21963.1088 ANGLE = 58644.9909 DIHED = 77498.2606 1-4 NB = 25728.4502 1-4 EEL = 341233.4289 VDWAALS = 217348.3064 EELEC = -2801677.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 78031.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526785.3871 EKtot = 533878.1219 EPtot = -2060663.5090 BOND = 22228.6948 ANGLE = 58624.7161 DIHED = 77446.8493 1-4 NB = 25617.6239 1-4 EEL = 340963.9871 VDWAALS = 217361.1514 EELEC = -2802906.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 78032.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526788.1435 EKtot = 532732.1566 EPtot = -2059520.3001 BOND = 22007.1331 ANGLE = 58467.1076 DIHED = 77586.1005 1-4 NB = 25572.2315 1-4 EEL = 341274.4085 VDWAALS = 217359.3271 EELEC = -2801786.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 78033.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526785.3459 EKtot = 532244.9965 EPtot = -2059030.3424 BOND = 22064.6084 ANGLE = 58490.3526 DIHED = 77545.1513 1-4 NB = 25773.0488 1-4 EEL = 341579.3959 VDWAALS = 216269.5353 EELEC = -2800752.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 78034.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526784.3007 EKtot = 533517.9610 EPtot = -2060302.2617 BOND = 21872.3973 ANGLE = 58402.3143 DIHED = 77588.8964 1-4 NB = 25736.6847 1-4 EEL = 341505.7851 VDWAALS = 217253.5429 EELEC = -2802661.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 78035.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526790.2049 EKtot = 533509.4024 EPtot = -2060299.6073 BOND = 21742.6635 ANGLE = 58358.2307 DIHED = 77469.9802 1-4 NB = 25777.6730 1-4 EEL = 341489.6840 VDWAALS = 217482.5927 EELEC = -2802620.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 78036.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526784.6798 EKtot = 532718.3653 EPtot = -2059503.0451 BOND = 22088.9362 ANGLE = 58395.4712 DIHED = 77717.1434 1-4 NB = 25663.3572 1-4 EEL = 341431.5965 VDWAALS = 217350.7643 EELEC = -2802150.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 78037.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526786.3902 EKtot = 532733.8481 EPtot = -2059520.2383 BOND = 22041.5188 ANGLE = 58591.2124 DIHED = 77507.7974 1-4 NB = 25638.0746 1-4 EEL = 341193.7266 VDWAALS = 218370.7073 EELEC = -2802863.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 78038.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526785.4576 EKtot = 533086.2867 EPtot = -2059871.7443 BOND = 21974.0688 ANGLE = 58567.8488 DIHED = 77387.5684 1-4 NB = 25637.3334 1-4 EEL = 341151.5339 VDWAALS = 217922.8411 EELEC = -2802512.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 78039.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526794.7131 EKtot = 533336.9932 EPtot = -2060131.7063 BOND = 22162.0232 ANGLE = 58078.1424 DIHED = 77539.6728 1-4 NB = 25656.6868 1-4 EEL = 341309.9052 VDWAALS = 216480.8609 EELEC = -2801358.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 78040.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526785.3135 EKtot = 532908.6298 EPtot = -2059693.9433 BOND = 22005.4622 ANGLE = 58706.7877 DIHED = 77317.0435 1-4 NB = 25694.9428 1-4 EEL = 341201.0287 VDWAALS = 216439.1451 EELEC = -2801058.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 78041.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526782.8310 EKtot = 533473.7069 EPtot = -2060256.5379 BOND = 22210.2548 ANGLE = 58578.4130 DIHED = 77418.7996 1-4 NB = 25595.9697 1-4 EEL = 341081.2357 VDWAALS = 217523.9590 EELEC = -2802665.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 78042.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526785.5690 EKtot = 533534.9737 EPtot = -2060320.5427 BOND = 22167.9267 ANGLE = 58348.6683 DIHED = 77506.3543 1-4 NB = 25699.6846 1-4 EEL = 341310.0863 VDWAALS = 216967.1719 EELEC = -2802320.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 78043.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526787.3993 EKtot = 533535.0076 EPtot = -2060322.4069 BOND = 21808.4599 ANGLE = 58838.5046 DIHED = 77495.6777 1-4 NB = 25663.4064 1-4 EEL = 341104.1650 VDWAALS = 217729.9475 EELEC = -2802962.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 78044.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526788.0378 EKtot = 533460.6347 EPtot = -2060248.6725 BOND = 22082.9098 ANGLE = 58287.6694 DIHED = 77294.1149 1-4 NB = 25608.5975 1-4 EEL = 341040.7473 VDWAALS = 217778.1366 EELEC = -2802340.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 78045.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526791.0294 EKtot = 532876.4373 EPtot = -2059667.4667 BOND = 22009.9455 ANGLE = 58308.6054 DIHED = 77271.3830 1-4 NB = 25696.6117 1-4 EEL = 341393.7337 VDWAALS = 217205.8529 EELEC = -2801553.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 78046.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526789.5854 EKtot = 533068.5822 EPtot = -2059858.1675 BOND = 22127.1966 ANGLE = 58656.7135 DIHED = 77394.0121 1-4 NB = 25547.1352 1-4 EEL = 341249.5284 VDWAALS = 217853.0444 EELEC = -2802685.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 78047.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526788.8519 EKtot = 532820.1349 EPtot = -2059608.9868 BOND = 21946.1855 ANGLE = 58769.8314 DIHED = 77426.2267 1-4 NB = 25673.2280 1-4 EEL = 340961.2405 VDWAALS = 218214.7437 EELEC = -2802600.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 78048.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526788.4736 EKtot = 532831.3711 EPtot = -2059619.8448 BOND = 22116.4721 ANGLE = 58614.7718 DIHED = 77303.9686 1-4 NB = 25613.2925 1-4 EEL = 340993.0076 VDWAALS = 216024.4683 EELEC = -2800285.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 78049.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526790.0268 EKtot = 534043.9648 EPtot = -2060833.9915 BOND = 21923.5723 ANGLE = 58581.6203 DIHED = 77330.0289 1-4 NB = 25547.6502 1-4 EEL = 341081.2865 VDWAALS = 217989.5750 EELEC = -2803287.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 78050.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526782.5672 EKtot = 532454.7437 EPtot = -2059237.3108 BOND = 22253.4957 ANGLE = 58505.2789 DIHED = 77475.7586 1-4 NB = 25652.5948 1-4 EEL = 341266.8920 VDWAALS = 217486.2374 EELEC = -2801877.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 78051.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526790.2826 EKtot = 533096.3072 EPtot = -2059886.5897 BOND = 21905.7193 ANGLE = 58505.1478 DIHED = 77473.1595 1-4 NB = 25588.4418 1-4 EEL = 341350.7322 VDWAALS = 217182.6931 EELEC = -2801892.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 78052.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526789.1391 EKtot = 532881.4732 EPtot = -2059670.6124 BOND = 22082.2139 ANGLE = 58305.7939 DIHED = 77406.9684 1-4 NB = 25742.7950 1-4 EEL = 341063.8944 VDWAALS = 217442.8593 EELEC = -2801715.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 78053.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526789.8886 EKtot = 533702.5652 EPtot = -2060492.4538 BOND = 21953.8322 ANGLE = 58301.5191 DIHED = 77362.0589 1-4 NB = 25625.6611 1-4 EEL = 340892.4420 VDWAALS = 218410.1003 EELEC = -2803038.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 78054.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526782.1972 EKtot = 532421.3670 EPtot = -2059203.5642 BOND = 21929.5923 ANGLE = 58555.3449 DIHED = 77512.7975 1-4 NB = 25774.0594 1-4 EEL = 341266.0174 VDWAALS = 217024.3163 EELEC = -2801265.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 78055.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526788.9055 EKtot = 533156.8290 EPtot = -2059945.7345 BOND = 21906.8029 ANGLE = 58349.5502 DIHED = 77475.3936 1-4 NB = 25791.8977 1-4 EEL = 341166.5783 VDWAALS = 216998.2007 EELEC = -2801634.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 78056.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526790.5684 EKtot = 533520.9188 EPtot = -2060311.4872 BOND = 22172.5257 ANGLE = 58172.2201 DIHED = 77423.2542 1-4 NB = 25599.8604 1-4 EEL = 341089.3975 VDWAALS = 217613.3979 EELEC = -2802382.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 78057.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526785.3788 EKtot = 532654.3247 EPtot = -2059439.7035 BOND = 22071.1024 ANGLE = 58277.5782 DIHED = 77185.9145 1-4 NB = 25621.5667 1-4 EEL = 341391.4723 VDWAALS = 218804.4230 EELEC = -2802791.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 78058.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526783.5628 EKtot = 532617.6952 EPtot = -2059401.2580 BOND = 22148.5145 ANGLE = 58461.4875 DIHED = 77365.0911 1-4 NB = 25547.0329 1-4 EEL = 341045.9400 VDWAALS = 216919.9264 EELEC = -2800889.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 78059.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526783.5738 EKtot = 533480.5700 EPtot = -2060264.1438 BOND = 22034.4347 ANGLE = 58216.2671 DIHED = 77377.4194 1-4 NB = 25654.9049 1-4 EEL = 341147.4555 VDWAALS = 217553.4264 EELEC = -2802248.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 78060.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526778.7395 EKtot = 532344.7250 EPtot = -2059123.4644 BOND = 22046.9657 ANGLE = 58201.5090 DIHED = 77510.7304 1-4 NB = 25624.7024 1-4 EEL = 340924.4350 VDWAALS = 218072.3416 EELEC = -2801504.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 78061.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526782.3958 EKtot = 533642.2110 EPtot = -2060424.6068 BOND = 22069.2360 ANGLE = 58482.8308 DIHED = 77286.5451 1-4 NB = 25781.9917 1-4 EEL = 341423.6805 VDWAALS = 216668.3020 EELEC = -2802137.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 78062.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526784.7046 EKtot = 533525.6723 EPtot = -2060310.3769 BOND = 22041.7212 ANGLE = 58674.5513 DIHED = 77402.1958 1-4 NB = 25556.6920 1-4 EEL = 341003.1062 VDWAALS = 218258.7132 EELEC = -2803247.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 78063.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526789.0199 EKtot = 532930.1707 EPtot = -2059719.1906 BOND = 21954.4127 ANGLE = 58501.9735 DIHED = 77336.3001 1-4 NB = 25841.9479 1-4 EEL = 341104.0062 VDWAALS = 216227.6197 EELEC = -2800685.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 78064.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526790.0097 EKtot = 533108.8594 EPtot = -2059898.8690 BOND = 22155.0129 ANGLE = 58434.7433 DIHED = 77282.9163 1-4 NB = 25693.7368 1-4 EEL = 341100.0683 VDWAALS = 217178.9936 EELEC = -2801744.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 78065.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526788.2065 EKtot = 533266.2371 EPtot = -2060054.4436 BOND = 22348.0552 ANGLE = 58176.2381 DIHED = 77241.5890 1-4 NB = 25625.8242 1-4 EEL = 340927.9948 VDWAALS = 216857.6134 EELEC = -2801231.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 78066.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526783.3553 EKtot = 532975.2966 EPtot = -2059758.6520 BOND = 22084.2940 ANGLE = 58265.3317 DIHED = 77367.3592 1-4 NB = 25652.3154 1-4 EEL = 341240.8993 VDWAALS = 216604.1751 EELEC = -2800973.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 78067.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526790.4731 EKtot = 532746.7708 EPtot = -2059537.2439 BOND = 21915.8368 ANGLE = 58496.2118 DIHED = 77537.9357 1-4 NB = 25646.4182 1-4 EEL = 341258.5583 VDWAALS = 217296.5118 EELEC = -2801688.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 78068.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526788.7521 EKtot = 533050.6997 EPtot = -2059839.4518 BOND = 21949.3308 ANGLE = 58447.3805 DIHED = 77423.8138 1-4 NB = 25717.9783 1-4 EEL = 341279.8852 VDWAALS = 216610.0516 EELEC = -2801267.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 78069.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526784.6479 EKtot = 533401.6924 EPtot = -2060186.3404 BOND = 21967.8593 ANGLE = 58490.8113 DIHED = 77367.0727 1-4 NB = 25683.6269 1-4 EEL = 341324.9840 VDWAALS = 217266.5345 EELEC = -2802287.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 78070.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526786.9260 EKtot = 533069.2963 EPtot = -2059856.2224 BOND = 22071.3715 ANGLE = 58229.9974 DIHED = 77317.5345 1-4 NB = 25683.0368 1-4 EEL = 341250.1852 VDWAALS = 217011.0309 EELEC = -2801419.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 78071.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526790.2122 EKtot = 532795.2628 EPtot = -2059585.4750 BOND = 21905.5720 ANGLE = 58489.9457 DIHED = 77402.2733 1-4 NB = 25782.5674 1-4 EEL = 341213.7299 VDWAALS = 217548.3115 EELEC = -2801927.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 78072.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526796.5360 EKtot = 533171.3478 EPtot = -2059967.8838 BOND = 22041.3598 ANGLE = 58340.3290 DIHED = 77187.4132 1-4 NB = 25746.0203 1-4 EEL = 341264.0049 VDWAALS = 217118.8049 EELEC = -2801665.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 78073.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526791.3417 EKtot = 533299.1669 EPtot = -2060090.5086 BOND = 21860.9585 ANGLE = 58529.7520 DIHED = 77474.3023 1-4 NB = 25709.0726 1-4 EEL = 341235.5488 VDWAALS = 216726.0143 EELEC = -2801626.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 78074.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526785.2371 EKtot = 532856.1996 EPtot = -2059641.4367 BOND = 21930.1559 ANGLE = 58394.9351 DIHED = 77266.7495 1-4 NB = 25669.5687 1-4 EEL = 341284.7985 VDWAALS = 217737.8980 EELEC = -2801925.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 78075.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526788.7211 EKtot = 533560.3696 EPtot = -2060349.0907 BOND = 22016.1552 ANGLE = 58411.8971 DIHED = 77332.1629 1-4 NB = 25679.5153 1-4 EEL = 341334.3588 VDWAALS = 216943.5806 EELEC = -2802066.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 78076.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526783.3799 EKtot = 532027.4274 EPtot = -2058810.8072 BOND = 22040.3961 ANGLE = 58745.0177 DIHED = 77390.8750 1-4 NB = 25624.4403 1-4 EEL = 340904.2373 VDWAALS = 217117.4204 EELEC = -2800633.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 78077.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526783.4360 EKtot = 533028.6804 EPtot = -2059812.1164 BOND = 22228.5717 ANGLE = 58230.6692 DIHED = 77347.5152 1-4 NB = 25694.6042 1-4 EEL = 341045.8098 VDWAALS = 217341.2190 EELEC = -2801700.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 78078.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526789.7007 EKtot = 533599.6934 EPtot = -2060389.3941 BOND = 21822.0941 ANGLE = 58271.7633 DIHED = 77319.4984 1-4 NB = 25741.9098 1-4 EEL = 341364.6783 VDWAALS = 217865.1381 EELEC = -2802774.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 78079.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526782.3447 EKtot = 532475.3171 EPtot = -2059257.6618 BOND = 22041.1919 ANGLE = 58616.5623 DIHED = 77424.5534 1-4 NB = 25608.6453 1-4 EEL = 341102.2939 VDWAALS = 217180.7566 EELEC = -2801231.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 78080.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526784.7978 EKtot = 532367.8254 EPtot = -2059152.6232 BOND = 21837.6586 ANGLE = 58584.7352 DIHED = 77434.0906 1-4 NB = 25752.8782 1-4 EEL = 340988.1961 VDWAALS = 218597.8386 EELEC = -2802348.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 78081.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526778.5699 EKtot = 532355.1695 EPtot = -2059133.7394 BOND = 22080.6079 ANGLE = 58595.1228 DIHED = 77487.7235 1-4 NB = 25749.1728 1-4 EEL = 341520.7272 VDWAALS = 216697.6048 EELEC = -2801264.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 78082.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526782.8869 EKtot = 533251.7457 EPtot = -2060034.6326 BOND = 22048.2128 ANGLE = 58316.9195 DIHED = 77330.6277 1-4 NB = 25642.3842 1-4 EEL = 341246.6388 VDWAALS = 216672.1410 EELEC = -2801291.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 78083.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526784.6947 EKtot = 532535.5009 EPtot = -2059320.1956 BOND = 21863.7663 ANGLE = 58517.8906 DIHED = 77209.0788 1-4 NB = 25689.9600 1-4 EEL = 341468.7388 VDWAALS = 216337.7893 EELEC = -2800407.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 78084.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526793.9173 EKtot = 533224.0763 EPtot = -2060017.9937 BOND = 21912.4850 ANGLE = 58368.6631 DIHED = 77393.7691 1-4 NB = 25792.6498 1-4 EEL = 341161.1956 VDWAALS = 217898.1040 EELEC = -2802544.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 78085.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526782.6173 EKtot = 532462.4458 EPtot = -2059245.0631 BOND = 21712.5444 ANGLE = 58469.1464 DIHED = 77465.9900 1-4 NB = 25788.4528 1-4 EEL = 341366.9067 VDWAALS = 216989.3843 EELEC = -2801037.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 78086.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526785.4603 EKtot = 533025.9027 EPtot = -2059811.3630 BOND = 22174.6951 ANGLE = 58122.6480 DIHED = 77551.9310 1-4 NB = 25668.3866 1-4 EEL = 341693.5853 VDWAALS = 217357.8083 EELEC = -2802380.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 78087.000 TEMP(K) = 349.20 PRESS = 0.0 Etot = -1526790.2468 EKtot = 534182.6400 EPtot = -2060972.8869 BOND = 21876.4483 ANGLE = 58385.6238 DIHED = 77359.9390 1-4 NB = 25591.7951 1-4 EEL = 341284.1453 VDWAALS = 216482.1244 EELEC = -2801952.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 78088.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526790.0864 EKtot = 533298.6370 EPtot = -2060088.7234 BOND = 22139.9265 ANGLE = 58115.3137 DIHED = 77330.7778 1-4 NB = 25734.9863 1-4 EEL = 341275.6410 VDWAALS = 217339.8210 EELEC = -2802025.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 78089.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526789.3799 EKtot = 533499.9382 EPtot = -2060289.3181 BOND = 22214.6985 ANGLE = 58109.3280 DIHED = 77461.1418 1-4 NB = 25813.2723 1-4 EEL = 341492.9440 VDWAALS = 216908.5336 EELEC = -2802289.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 78090.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526787.0987 EKtot = 533859.2086 EPtot = -2060646.3073 BOND = 22156.8381 ANGLE = 58376.7879 DIHED = 77581.3198 1-4 NB = 25637.1610 1-4 EEL = 341055.8074 VDWAALS = 218653.4026 EELEC = -2804107.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 78091.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526790.2070 EKtot = 533479.9347 EPtot = -2060270.1417 BOND = 21923.3715 ANGLE = 58575.5632 DIHED = 77514.3682 1-4 NB = 25618.1264 1-4 EEL = 341104.0652 VDWAALS = 216810.1084 EELEC = -2801815.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 78092.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526782.3447 EKtot = 533264.7325 EPtot = -2060047.0773 BOND = 22200.2127 ANGLE = 58432.6950 DIHED = 77524.5493 1-4 NB = 25707.7238 1-4 EEL = 341322.9693 VDWAALS = 216101.2164 EELEC = -2801336.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 78093.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526785.9723 EKtot = 533707.8637 EPtot = -2060493.8360 BOND = 22159.5640 ANGLE = 58346.4490 DIHED = 77323.9000 1-4 NB = 25727.8857 1-4 EEL = 341301.8131 VDWAALS = 216879.5312 EELEC = -2802232.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 78094.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526781.3288 EKtot = 532883.5165 EPtot = -2059664.8453 BOND = 22118.6011 ANGLE = 58711.8881 DIHED = 77538.9086 1-4 NB = 25653.3350 1-4 EEL = 341286.9778 VDWAALS = 217671.0011 EELEC = -2802645.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 78095.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526785.4766 EKtot = 533308.7437 EPtot = -2060094.2204 BOND = 22074.2695 ANGLE = 58485.9061 DIHED = 77416.6657 1-4 NB = 25740.1337 1-4 EEL = 341200.9251 VDWAALS = 217362.2215 EELEC = -2802374.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 78096.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526781.0292 EKtot = 532345.8355 EPtot = -2059126.8646 BOND = 22001.0146 ANGLE = 58656.3421 DIHED = 77530.4097 1-4 NB = 25789.4341 1-4 EEL = 341464.3932 VDWAALS = 215453.4249 EELEC = -2800021.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 78097.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526792.8194 EKtot = 532679.8923 EPtot = -2059472.7117 BOND = 22106.9579 ANGLE = 58299.2851 DIHED = 77557.6768 1-4 NB = 25589.0546 1-4 EEL = 340857.5564 VDWAALS = 216066.3414 EELEC = -2799949.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 78098.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526786.6481 EKtot = 533427.5754 EPtot = -2060214.2234 BOND = 22076.9651 ANGLE = 58713.7543 DIHED = 77468.0086 1-4 NB = 25649.8681 1-4 EEL = 341227.2128 VDWAALS = 217445.6643 EELEC = -2802795.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 78099.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526786.7542 EKtot = 532178.5056 EPtot = -2058965.2598 BOND = 22187.9828 ANGLE = 58573.7779 DIHED = 77278.0427 1-4 NB = 25805.8245 1-4 EEL = 341234.8985 VDWAALS = 216356.2801 EELEC = -2800402.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 78100.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526788.1947 EKtot = 532402.0104 EPtot = -2059190.2051 BOND = 22108.3967 ANGLE = 58570.6192 DIHED = 77465.9077 1-4 NB = 25664.5162 1-4 EEL = 341298.7963 VDWAALS = 218233.1369 EELEC = -2802531.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 78100.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526790.6406 EKtot = 532985.3092 EPtot = -2059775.9498 BOND = 22068.8165 ANGLE = 58521.2887 DIHED = 77431.5460 1-4 NB = 25674.1108 1-4 EEL = 341221.4798 VDWAALS = 217264.8186 EELEC = -2801958.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 78100.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 4.6135 EKtot = 461.5219 EPtot = 462.5698 BOND = 135.2092 ANGLE = 203.1141 DIHED = 104.3642 1-4 NB = 76.4725 1-4 EEL = 180.4426 VDWAALS = 720.8862 EELEC = 928.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.0057 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11762.41 25.62 | Nonbond 32043.96 69.79 | Bond 11.76 0.03 | Angle 95.76 0.21 | Dihedral 386.49 0.84 | Shake 829.88 1.81 | RunMD 784.73 1.71 | Other 0.59 0.00 | ------------------------------ | Total 45915.58 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4374.70 9.53 | Build List 1483.55 3.23 | --------------------------------- | Total 5858.25 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16449.14 35.82 | Exclude Masked 447.10 0.97 | Other 1484.96 3.23 | --------------------------------- | Total 18381.20 40.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 516.45 1.12 | Grid Charges 542.59 1.18 | Scalar Sum 1976.79 4.31 | Gradient Sum 821.30 1.79 | FFT 3712.50 8.09 | --------------------------------- | Total 7569.62 16.49 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.09 0.48 | Image Reassign 14.66 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.51 0.51 | Master Setup CPU time: 5.88 seconds | Master NonSetup CPU time: 47815.88 seconds | Master Total CPU time: 47821.76 seconds 13.28 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47959 seconds | Master Total wall time: 47965 seconds 13.32 hours