------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/27/2008 at 19:56:50 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod47.out | INPCRD: 128_1XCK_hepta_MGATP_prod46.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod47.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod47.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 10000, &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 = 64.710 | New format PARM file being parsed. | Version = 1.000 Date = 05/19/08 Time = 13:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 307984 NTYPES = 20 NBONH = 280768 MBONA = 27419 NTHETH = 63805 MTHETA = 37079 NPHIH = 119161 MPHIA = 86989 NHPARM = 0 NPARM = 0 NNB = 641062 NRES = 87959 NBONA = 27419 NTHETA = 37079 NPHIA = 86989 NUMBND = 54 NUMANG = 108 NPTRA = 66 NATYP = 38 NPHB = 1 IFBOX = 2 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 23 23 23 | Direct force subcell size = 6.8916 6.8916 6.8916 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 = 10000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 158.507 Box Y = 158.507 Box Z = 158.507 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 160 NFFT2 = 160 NFFT3 = 160 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 = 48300.000 ps Number of triangulated 3-point waters found: 84277 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 9703586 | Integers 11355482 | Nonbonded Pairs Initial Allocation: 1508350 | Running AMBER/MPI version on 160 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) = 48301.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702979.7787 EKtot = 193996.8066 EPtot = -896976.5853 BOND = 9849.5752 ANGLE = 26296.9073 DIHED = 37996.0134 1-4 NB = 12659.7635 1-4 EEL = 163242.7243 VDWAALS = 87458.4020 EELEC = -1234479.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 48302.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702979.2525 EKtot = 193517.5015 EPtot = -896496.7540 BOND = 9890.8547 ANGLE = 26204.7663 DIHED = 37960.2601 1-4 NB = 12663.9857 1-4 EEL = 163064.6424 VDWAALS = 88208.4275 EELEC = -1234489.6908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 48303.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702980.0187 EKtot = 193584.1776 EPtot = -896564.1963 BOND = 9905.2168 ANGLE = 26258.5923 DIHED = 37938.6903 1-4 NB = 12597.8384 1-4 EEL = 163116.3121 VDWAALS = 87137.1425 EELEC = -1233517.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 48304.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702979.5295 EKtot = 193715.9397 EPtot = -896695.4692 BOND = 9882.0311 ANGLE = 26231.2027 DIHED = 37947.8267 1-4 NB = 12577.7139 1-4 EEL = 163166.7171 VDWAALS = 88040.3307 EELEC = -1234541.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 48305.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702979.6660 EKtot = 193941.0401 EPtot = -896920.7060 BOND = 9925.1677 ANGLE = 26099.6568 DIHED = 38026.4946 1-4 NB = 12642.9168 1-4 EEL = 163092.6212 VDWAALS = 88156.7996 EELEC = -1234864.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 48306.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702975.4404 EKtot = 193229.3718 EPtot = -896204.8122 BOND = 10018.0329 ANGLE = 26437.1353 DIHED = 37918.6835 1-4 NB = 12611.3042 1-4 EEL = 163252.7535 VDWAALS = 87988.1064 EELEC = -1234430.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 48307.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702981.2375 EKtot = 193595.5570 EPtot = -896576.7945 BOND = 9905.7473 ANGLE = 26377.9916 DIHED = 38021.5384 1-4 NB = 12630.4679 1-4 EEL = 163152.7330 VDWAALS = 88066.0628 EELEC = -1234731.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 48308.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702982.0087 EKtot = 193819.2743 EPtot = -896801.2830 BOND = 10038.3266 ANGLE = 26229.5152 DIHED = 37948.4316 1-4 NB = 12573.0197 1-4 EEL = 163169.2746 VDWAALS = 88277.1045 EELEC = -1235036.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 48309.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702981.9547 EKtot = 193765.5783 EPtot = -896747.5330 BOND = 9907.3520 ANGLE = 26372.0704 DIHED = 38116.7395 1-4 NB = 12637.7916 1-4 EEL = 163206.1809 VDWAALS = 88280.9896 EELEC = -1235268.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 48310.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702982.3397 EKtot = 194058.8215 EPtot = -897041.1611 BOND = 9843.7419 ANGLE = 26275.1355 DIHED = 37975.3410 1-4 NB = 12641.7367 1-4 EEL = 162935.6141 VDWAALS = 88429.9886 EELEC = -1235142.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 48311.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702981.7867 EKtot = 193660.3618 EPtot = -896642.1485 BOND = 9800.8889 ANGLE = 26483.9052 DIHED = 38007.7414 1-4 NB = 12644.5750 1-4 EEL = 162926.4611 VDWAALS = 87952.8042 EELEC = -1234458.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 48312.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702981.9586 EKtot = 193709.4615 EPtot = -896691.4201 BOND = 9810.8354 ANGLE = 26274.5277 DIHED = 38044.0439 1-4 NB = 12692.2994 1-4 EEL = 163152.7068 VDWAALS = 88595.8438 EELEC = -1235261.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 48313.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702976.9302 EKtot = 193459.6585 EPtot = -896436.5887 BOND = 9964.5439 ANGLE = 26344.2828 DIHED = 37923.0982 1-4 NB = 12657.0684 1-4 EEL = 162970.5765 VDWAALS = 88307.2608 EELEC = -1234603.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 48314.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702978.0928 EKtot = 193766.5107 EPtot = -896744.6034 BOND = 9953.6212 ANGLE = 26432.0009 DIHED = 38049.8185 1-4 NB = 12525.9302 1-4 EEL = 162884.4864 VDWAALS = 87444.5947 EELEC = -1234035.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 48315.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702977.1119 EKtot = 193805.4925 EPtot = -896782.6044 BOND = 9931.7589 ANGLE = 26207.0173 DIHED = 37907.7114 1-4 NB = 12665.5783 1-4 EEL = 163094.7924 VDWAALS = 87994.5441 EELEC = -1234584.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 48316.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702980.1482 EKtot = 193567.4994 EPtot = -896547.6476 BOND = 9991.3571 ANGLE = 26450.7460 DIHED = 37881.8563 1-4 NB = 12597.5180 1-4 EEL = 163158.4558 VDWAALS = 87643.5429 EELEC = -1234271.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 48317.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702983.4354 EKtot = 194175.7695 EPtot = -897159.2049 BOND = 9918.5146 ANGLE = 26372.1857 DIHED = 37886.0910 1-4 NB = 12639.4872 1-4 EEL = 163318.2819 VDWAALS = 87880.4152 EELEC = -1235174.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 48318.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702978.8806 EKtot = 193350.4986 EPtot = -896329.3791 BOND = 10060.6171 ANGLE = 26211.0677 DIHED = 37989.2828 1-4 NB = 12684.4795 1-4 EEL = 163151.8036 VDWAALS = 87821.6706 EELEC = -1234248.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 48319.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702982.1489 EKtot = 193890.4773 EPtot = -896872.6262 BOND = 9931.0229 ANGLE = 26394.3796 DIHED = 37891.8444 1-4 NB = 12710.9387 1-4 EEL = 163098.0587 VDWAALS = 87603.9835 EELEC = -1234502.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 48320.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702981.1453 EKtot = 193909.9463 EPtot = -896891.0916 BOND = 9951.9712 ANGLE = 26239.7449 DIHED = 37969.7411 1-4 NB = 12637.2245 1-4 EEL = 163271.0613 VDWAALS = 89486.1535 EELEC = -1236446.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 48321.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702979.3402 EKtot = 193984.3267 EPtot = -896963.6670 BOND = 9930.0320 ANGLE = 26487.8448 DIHED = 38029.2949 1-4 NB = 12544.1240 1-4 EEL = 162961.4809 VDWAALS = 88524.8333 EELEC = -1235441.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 48322.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702981.0744 EKtot = 193922.5394 EPtot = -896903.6139 BOND = 9933.0965 ANGLE = 26353.6844 DIHED = 37896.1558 1-4 NB = 12644.1113 1-4 EEL = 162900.7987 VDWAALS = 88015.4158 EELEC = -1234646.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 48323.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702983.3806 EKtot = 194116.8716 EPtot = -897100.2522 BOND = 10067.7632 ANGLE = 26305.2722 DIHED = 37888.6020 1-4 NB = 12665.7615 1-4 EEL = 163146.8347 VDWAALS = 88575.1189 EELEC = -1235749.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 48324.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702982.7717 EKtot = 193905.8842 EPtot = -896888.6559 BOND = 10120.2899 ANGLE = 26281.5487 DIHED = 37922.2017 1-4 NB = 12620.8310 1-4 EEL = 163019.5022 VDWAALS = 87810.4526 EELEC = -1234663.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 48325.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702982.8165 EKtot = 193959.7116 EPtot = -896942.5281 BOND = 9810.3445 ANGLE = 26376.4942 DIHED = 37955.5136 1-4 NB = 12676.2675 1-4 EEL = 163013.5111 VDWAALS = 87226.1579 EELEC = -1234000.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 48326.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702983.7527 EKtot = 194097.7084 EPtot = -897081.4611 BOND = 10003.1615 ANGLE = 26167.3040 DIHED = 37951.8169 1-4 NB = 12675.5754 1-4 EEL = 163057.3512 VDWAALS = 87526.7143 EELEC = -1234463.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 48327.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702980.4647 EKtot = 193830.1532 EPtot = -896810.6179 BOND = 10000.3257 ANGLE = 26157.2514 DIHED = 37913.5497 1-4 NB = 12659.5483 1-4 EEL = 163134.7302 VDWAALS = 87934.9838 EELEC = -1234611.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 48328.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702981.2284 EKtot = 194106.0699 EPtot = -897087.2983 BOND = 9980.7261 ANGLE = 26138.2881 DIHED = 37913.9121 1-4 NB = 12700.9544 1-4 EEL = 163066.3521 VDWAALS = 89023.5806 EELEC = -1235911.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 48329.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -702978.6983 EKtot = 192978.3314 EPtot = -895957.0297 BOND = 9965.1203 ANGLE = 26366.4084 DIHED = 37975.8826 1-4 NB = 12649.7131 1-4 EEL = 163234.4643 VDWAALS = 87897.7416 EELEC = -1234046.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 48330.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702980.8179 EKtot = 193492.2308 EPtot = -896473.0488 BOND = 10094.3218 ANGLE = 26186.1133 DIHED = 37906.3023 1-4 NB = 12640.2644 1-4 EEL = 163108.0408 VDWAALS = 88329.5268 EELEC = -1234737.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 48331.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702976.7382 EKtot = 193740.9584 EPtot = -896717.6966 BOND = 9844.3049 ANGLE = 26334.6457 DIHED = 37959.7912 1-4 NB = 12643.8178 1-4 EEL = 163140.4981 VDWAALS = 88170.5952 EELEC = -1234811.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 48332.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702978.2398 EKtot = 193658.5128 EPtot = -896636.7526 BOND = 9945.2797 ANGLE = 26253.6485 DIHED = 37970.1167 1-4 NB = 12694.6224 1-4 EEL = 163093.5831 VDWAALS = 88737.4673 EELEC = -1235331.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 48333.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702978.8278 EKtot = 193583.5007 EPtot = -896562.3285 BOND = 10021.0011 ANGLE = 26416.1174 DIHED = 37978.1813 1-4 NB = 12651.6364 1-4 EEL = 163282.9093 VDWAALS = 87785.8690 EELEC = -1234698.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 48334.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702978.6825 EKtot = 193848.8192 EPtot = -896827.5017 BOND = 9959.6723 ANGLE = 26391.2036 DIHED = 38031.8269 1-4 NB = 12583.0066 1-4 EEL = 162929.4354 VDWAALS = 88511.3551 EELEC = -1235234.0017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 48335.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702980.2110 EKtot = 193546.1088 EPtot = -896526.3198 BOND = 9987.7381 ANGLE = 26378.7881 DIHED = 37900.9442 1-4 NB = 12634.2777 1-4 EEL = 162815.2952 VDWAALS = 88208.9175 EELEC = -1234452.2807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 48336.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702979.7014 EKtot = 193966.9706 EPtot = -896946.6720 BOND = 9900.8735 ANGLE = 26263.7661 DIHED = 37926.3729 1-4 NB = 12653.4342 1-4 EEL = 163138.1095 VDWAALS = 88502.6452 EELEC = -1235331.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 48337.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702976.9912 EKtot = 193467.3216 EPtot = -896444.3129 BOND = 9981.9612 ANGLE = 26325.3812 DIHED = 38025.1817 1-4 NB = 12626.6642 1-4 EEL = 163059.4726 VDWAALS = 88265.1965 EELEC = -1234728.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 48338.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702977.5244 EKtot = 193428.1338 EPtot = -896405.6582 BOND = 9909.3511 ANGLE = 26250.4718 DIHED = 38050.6238 1-4 NB = 12674.8632 1-4 EEL = 162792.6111 VDWAALS = 87774.2426 EELEC = -1233857.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 48339.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702977.6704 EKtot = 193982.6279 EPtot = -896960.2983 BOND = 9792.6281 ANGLE = 26324.4947 DIHED = 37963.7089 1-4 NB = 12574.7567 1-4 EEL = 163018.5803 VDWAALS = 87299.8265 EELEC = -1233934.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 48340.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702978.6014 EKtot = 193817.5638 EPtot = -896796.1652 BOND = 9861.6863 ANGLE = 26180.3573 DIHED = 38020.3575 1-4 NB = 12693.0775 1-4 EEL = 162911.8127 VDWAALS = 87814.1509 EELEC = -1234277.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 48341.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702981.0141 EKtot = 193720.1464 EPtot = -896701.1605 BOND = 9923.1843 ANGLE = 26199.0818 DIHED = 37992.8572 1-4 NB = 12654.2442 1-4 EEL = 163107.3478 VDWAALS = 88242.8530 EELEC = -1234820.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 48342.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702979.6355 EKtot = 193744.9241 EPtot = -896724.5596 BOND = 9920.5334 ANGLE = 26030.8581 DIHED = 37956.3737 1-4 NB = 12700.3134 1-4 EEL = 163017.4836 VDWAALS = 88408.0870 EELEC = -1234758.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 48343.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702979.9738 EKtot = 193532.7807 EPtot = -896512.7545 BOND = 9820.5373 ANGLE = 26252.8586 DIHED = 38016.1456 1-4 NB = 12596.8372 1-4 EEL = 162818.7169 VDWAALS = 87765.6664 EELEC = -1233783.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 48344.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702978.2490 EKtot = 193346.8670 EPtot = -896325.1160 BOND = 9976.5135 ANGLE = 26155.7452 DIHED = 38126.9488 1-4 NB = 12669.2123 1-4 EEL = 163028.3014 VDWAALS = 87984.4265 EELEC = -1234266.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 48345.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702982.1707 EKtot = 193850.1832 EPtot = -896832.3538 BOND = 9901.4007 ANGLE = 26050.3640 DIHED = 37973.7072 1-4 NB = 12705.0047 1-4 EEL = 163082.2670 VDWAALS = 88287.3848 EELEC = -1234832.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 48346.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702976.0721 EKtot = 194044.9537 EPtot = -897021.0258 BOND = 9837.1336 ANGLE = 26294.7388 DIHED = 38013.4565 1-4 NB = 12569.5465 1-4 EEL = 162940.2548 VDWAALS = 87244.0989 EELEC = -1233920.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 48347.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702977.8393 EKtot = 194032.3374 EPtot = -897010.1767 BOND = 9972.5215 ANGLE = 26195.8080 DIHED = 37958.9606 1-4 NB = 12628.8501 1-4 EEL = 163107.5902 VDWAALS = 88195.3281 EELEC = -1235069.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 48348.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702975.8733 EKtot = 193179.3607 EPtot = -896155.2339 BOND = 9890.9794 ANGLE = 26310.9285 DIHED = 37944.3404 1-4 NB = 12619.6122 1-4 EEL = 162996.0030 VDWAALS = 88314.8840 EELEC = -1234231.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 48349.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702977.0557 EKtot = 193832.6945 EPtot = -896809.7502 BOND = 9759.9004 ANGLE = 26239.5685 DIHED = 38048.3044 1-4 NB = 12673.5126 1-4 EEL = 163146.9967 VDWAALS = 88167.9375 EELEC = -1234845.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 48350.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702975.9420 EKtot = 193771.1711 EPtot = -896747.1131 BOND = 9860.2056 ANGLE = 26332.6822 DIHED = 37975.5146 1-4 NB = 12655.9758 1-4 EEL = 163124.5592 VDWAALS = 87883.4593 EELEC = -1234579.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 48351.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702975.3889 EKtot = 193864.7328 EPtot = -896840.1217 BOND = 10027.9182 ANGLE = 25957.8881 DIHED = 37860.1847 1-4 NB = 12615.4539 1-4 EEL = 162935.0873 VDWAALS = 87817.7360 EELEC = -1234054.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 48352.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702980.6642 EKtot = 193843.2621 EPtot = -896823.9263 BOND = 9908.4782 ANGLE = 26342.9260 DIHED = 37930.5298 1-4 NB = 12617.9057 1-4 EEL = 162895.5828 VDWAALS = 86619.6029 EELEC = -1233138.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 48353.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702979.3160 EKtot = 194246.4067 EPtot = -897225.7228 BOND = 9992.7113 ANGLE = 26274.2179 DIHED = 37930.4674 1-4 NB = 12679.6499 1-4 EEL = 162892.6342 VDWAALS = 88302.8958 EELEC = -1235298.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 48354.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702976.1201 EKtot = 193657.3123 EPtot = -896633.4324 BOND = 9940.2243 ANGLE = 26399.5617 DIHED = 38028.1267 1-4 NB = 12629.8682 1-4 EEL = 162915.0293 VDWAALS = 88289.5042 EELEC = -1234835.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 48355.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702983.1098 EKtot = 193758.5209 EPtot = -896741.6306 BOND = 9982.5593 ANGLE = 26411.3980 DIHED = 37996.2342 1-4 NB = 12574.0334 1-4 EEL = 162852.5062 VDWAALS = 88526.4966 EELEC = -1235084.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 48356.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702982.9472 EKtot = 193739.0314 EPtot = -896721.9786 BOND = 9868.0971 ANGLE = 26113.9621 DIHED = 37944.6744 1-4 NB = 12679.5354 1-4 EEL = 162980.2475 VDWAALS = 87244.0267 EELEC = -1233552.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 48357.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702981.2128 EKtot = 193841.1170 EPtot = -896822.3298 BOND = 10022.1296 ANGLE = 26301.5777 DIHED = 37998.5837 1-4 NB = 12586.5207 1-4 EEL = 163044.0212 VDWAALS = 87888.6137 EELEC = -1234663.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 48358.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702977.8728 EKtot = 194063.5645 EPtot = -897041.4373 BOND = 9869.1781 ANGLE = 26289.5471 DIHED = 37974.0800 1-4 NB = 12718.0166 1-4 EEL = 162984.7651 VDWAALS = 87680.9882 EELEC = -1234558.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 48359.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702980.2614 EKtot = 193552.2563 EPtot = -896532.5178 BOND = 9972.4010 ANGLE = 26376.8563 DIHED = 37899.8845 1-4 NB = 12558.8018 1-4 EEL = 162961.9940 VDWAALS = 87977.0150 EELEC = -1234279.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 48360.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702982.9170 EKtot = 194039.4852 EPtot = -897022.4022 BOND = 9821.5054 ANGLE = 26172.2621 DIHED = 37889.4492 1-4 NB = 12713.1703 1-4 EEL = 163094.8019 VDWAALS = 87885.5205 EELEC = -1234599.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 48361.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702980.0996 EKtot = 194216.4242 EPtot = -897196.5239 BOND = 10019.6305 ANGLE = 26219.8897 DIHED = 38032.5853 1-4 NB = 12595.2118 1-4 EEL = 162930.5369 VDWAALS = 87459.9495 EELEC = -1234454.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 48362.000 TEMP(K) = 304.46 PRESS = 0.0 Etot = -702982.1356 EKtot = 194569.9393 EPtot = -897552.0749 BOND = 10126.8876 ANGLE = 26077.4173 DIHED = 37836.1790 1-4 NB = 12589.1446 1-4 EEL = 162929.4724 VDWAALS = 88229.2048 EELEC = -1235340.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 48363.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702979.8131 EKtot = 193534.3617 EPtot = -896514.1748 BOND = 9973.8320 ANGLE = 26329.0282 DIHED = 37990.3885 1-4 NB = 12687.5783 1-4 EEL = 163197.4090 VDWAALS = 87124.6362 EELEC = -1233817.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 48364.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -702978.5408 EKtot = 193205.1370 EPtot = -896183.6779 BOND = 9952.0059 ANGLE = 26418.8785 DIHED = 38148.0986 1-4 NB = 12531.3504 1-4 EEL = 162858.7637 VDWAALS = 88384.4533 EELEC = -1234477.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 48365.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702980.5081 EKtot = 193758.2033 EPtot = -896738.7114 BOND = 9855.3169 ANGLE = 26245.2328 DIHED = 37952.1922 1-4 NB = 12646.5727 1-4 EEL = 163080.0467 VDWAALS = 87890.8508 EELEC = -1234408.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 48366.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702979.3472 EKtot = 194015.8707 EPtot = -896995.2178 BOND = 9808.8266 ANGLE = 26362.7872 DIHED = 38034.7200 1-4 NB = 12614.9086 1-4 EEL = 163065.5771 VDWAALS = 88374.4335 EELEC = -1235256.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 48367.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702979.7232 EKtot = 193528.7314 EPtot = -896508.4546 BOND = 9738.5307 ANGLE = 26431.4781 DIHED = 38051.2830 1-4 NB = 12553.2793 1-4 EEL = 162971.9479 VDWAALS = 88044.2610 EELEC = -1234299.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 48368.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702977.1501 EKtot = 193642.4377 EPtot = -896619.5878 BOND = 9923.4133 ANGLE = 26376.9372 DIHED = 37888.7016 1-4 NB = 12657.2219 1-4 EEL = 163145.0450 VDWAALS = 88145.1548 EELEC = -1234756.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 48369.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702980.2415 EKtot = 193403.3691 EPtot = -896383.6106 BOND = 9974.7930 ANGLE = 26075.3146 DIHED = 38060.6069 1-4 NB = 12643.3465 1-4 EEL = 163152.8489 VDWAALS = 87980.1181 EELEC = -1234270.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 48370.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702977.6915 EKtot = 193728.9287 EPtot = -896706.6202 BOND = 9905.4857 ANGLE = 26162.9752 DIHED = 37932.5280 1-4 NB = 12711.3065 1-4 EEL = 163239.0694 VDWAALS = 87663.1548 EELEC = -1234321.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 48371.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702976.7741 EKtot = 193262.7939 EPtot = -896239.5680 BOND = 9885.4319 ANGLE = 26170.9921 DIHED = 37956.3319 1-4 NB = 12671.9502 1-4 EEL = 163186.4898 VDWAALS = 88027.9750 EELEC = -1234138.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 48372.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702981.5155 EKtot = 194279.6759 EPtot = -897261.1913 BOND = 9988.9823 ANGLE = 26306.4081 DIHED = 37840.7243 1-4 NB = 12714.1846 1-4 EEL = 163043.5071 VDWAALS = 88049.5914 EELEC = -1235204.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 48373.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702981.4467 EKtot = 193852.4138 EPtot = -896833.8604 BOND = 9877.2284 ANGLE = 26114.9317 DIHED = 38000.7824 1-4 NB = 12632.5048 1-4 EEL = 163355.9389 VDWAALS = 88638.4123 EELEC = -1235453.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 48374.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702978.0009 EKtot = 193549.4518 EPtot = -896527.4527 BOND = 10036.3109 ANGLE = 26335.9146 DIHED = 37960.5275 1-4 NB = 12565.1430 1-4 EEL = 163082.8890 VDWAALS = 88200.9531 EELEC = -1234709.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 48375.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702977.0622 EKtot = 193406.1338 EPtot = -896383.1959 BOND = 9994.0182 ANGLE = 26187.0365 DIHED = 38073.9867 1-4 NB = 12641.2028 1-4 EEL = 163244.8999 VDWAALS = 88516.5428 EELEC = -1235040.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 48376.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702976.9987 EKtot = 193450.5613 EPtot = -896427.5600 BOND = 9881.9328 ANGLE = 26469.2389 DIHED = 37931.4991 1-4 NB = 12650.0140 1-4 EEL = 162918.3228 VDWAALS = 87641.1063 EELEC = -1233919.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 48377.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702979.1283 EKtot = 193915.0307 EPtot = -896894.1590 BOND = 10016.9603 ANGLE = 26063.4957 DIHED = 38047.9922 1-4 NB = 12599.0750 1-4 EEL = 163224.5774 VDWAALS = 87649.6034 EELEC = -1234495.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 48378.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702981.3052 EKtot = 193807.8399 EPtot = -896789.1452 BOND = 9845.3441 ANGLE = 25992.3776 DIHED = 38015.1706 1-4 NB = 12743.7307 1-4 EEL = 163179.4727 VDWAALS = 88719.7025 EELEC = -1235284.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 48379.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702979.6688 EKtot = 194209.4209 EPtot = -897189.0897 BOND = 9942.2803 ANGLE = 26175.1975 DIHED = 37797.4201 1-4 NB = 12600.5037 1-4 EEL = 162959.7490 VDWAALS = 88368.4385 EELEC = -1235032.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 48380.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702978.9302 EKtot = 193927.3542 EPtot = -896906.2844 BOND = 10029.3716 ANGLE = 26049.8362 DIHED = 37897.3486 1-4 NB = 12566.8501 1-4 EEL = 162983.2051 VDWAALS = 87808.0196 EELEC = -1234240.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 48381.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -702978.2713 EKtot = 193121.5252 EPtot = -896099.7965 BOND = 9921.1637 ANGLE = 26218.8223 DIHED = 37981.2869 1-4 NB = 12595.8040 1-4 EEL = 163218.6934 VDWAALS = 86506.6616 EELEC = -1232542.2285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 48382.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702980.7966 EKtot = 193864.6116 EPtot = -896845.4082 BOND = 9898.1343 ANGLE = 26170.0807 DIHED = 38004.4422 1-4 NB = 12688.8535 1-4 EEL = 163163.5026 VDWAALS = 88472.7192 EELEC = -1235243.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 48383.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702979.7102 EKtot = 193422.9161 EPtot = -896402.6262 BOND = 9904.9523 ANGLE = 26367.5188 DIHED = 37959.1119 1-4 NB = 12655.2657 1-4 EEL = 163191.7096 VDWAALS = 87685.1004 EELEC = -1234166.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 48384.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702976.2224 EKtot = 194018.1970 EPtot = -896994.4194 BOND = 10013.4115 ANGLE = 26087.9746 DIHED = 37960.1522 1-4 NB = 12604.1068 1-4 EEL = 163195.7568 VDWAALS = 88110.3724 EELEC = -1234966.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 48385.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702979.1360 EKtot = 193970.4671 EPtot = -896949.6031 BOND = 10040.7120 ANGLE = 26147.4393 DIHED = 38015.5720 1-4 NB = 12538.5225 1-4 EEL = 163178.9928 VDWAALS = 88088.0225 EELEC = -1234958.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 48386.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702979.8248 EKtot = 193902.0511 EPtot = -896881.8759 BOND = 9930.3516 ANGLE = 26189.6362 DIHED = 37985.6011 1-4 NB = 12554.2315 1-4 EEL = 163255.3848 VDWAALS = 87981.4952 EELEC = -1234778.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 48387.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702980.2322 EKtot = 194176.6771 EPtot = -897156.9093 BOND = 9890.8882 ANGLE = 26160.2613 DIHED = 37899.1870 1-4 NB = 12633.2213 1-4 EEL = 163079.5721 VDWAALS = 88289.4757 EELEC = -1235109.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 48388.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702978.0895 EKtot = 193858.6457 EPtot = -896836.7352 BOND = 9937.1472 ANGLE = 26154.3446 DIHED = 37982.0658 1-4 NB = 12623.4762 1-4 EEL = 162899.9437 VDWAALS = 87782.7379 EELEC = -1234216.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 48389.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702976.3529 EKtot = 193866.0892 EPtot = -896842.4421 BOND = 9971.5679 ANGLE = 26303.1488 DIHED = 37959.8598 1-4 NB = 12623.5538 1-4 EEL = 162808.0024 VDWAALS = 88712.6126 EELEC = -1235221.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 48390.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702982.4874 EKtot = 194295.8474 EPtot = -897278.3348 BOND = 9940.6158 ANGLE = 26141.1215 DIHED = 37999.3414 1-4 NB = 12648.5965 1-4 EEL = 163077.4745 VDWAALS = 88768.2134 EELEC = -1235853.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 48391.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702978.9086 EKtot = 193596.2271 EPtot = -896575.1357 BOND = 9841.7823 ANGLE = 26434.4361 DIHED = 37931.3328 1-4 NB = 12629.4680 1-4 EEL = 162951.2049 VDWAALS = 87328.6350 EELEC = -1233691.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 48392.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702981.6424 EKtot = 193966.6031 EPtot = -896948.2455 BOND = 9836.9642 ANGLE = 26140.1266 DIHED = 38019.1428 1-4 NB = 12611.2629 1-4 EEL = 162985.2722 VDWAALS = 88306.7260 EELEC = -1234847.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 48393.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702979.1314 EKtot = 193744.0885 EPtot = -896723.2199 BOND = 9864.7401 ANGLE = 26435.2492 DIHED = 37953.3537 1-4 NB = 12664.9214 1-4 EEL = 163142.5723 VDWAALS = 87327.9436 EELEC = -1234112.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 48394.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702978.0520 EKtot = 193469.6117 EPtot = -896447.6637 BOND = 9961.1398 ANGLE = 26248.6170 DIHED = 37976.0434 1-4 NB = 12675.3727 1-4 EEL = 163195.7529 VDWAALS = 87568.4924 EELEC = -1234073.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 48395.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702981.2219 EKtot = 193813.7797 EPtot = -896795.0016 BOND = 9983.1110 ANGLE = 26168.2336 DIHED = 37864.9661 1-4 NB = 12639.3936 1-4 EEL = 162840.7130 VDWAALS = 87921.6437 EELEC = -1234213.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 48396.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702976.5262 EKtot = 193521.0443 EPtot = -896497.5705 BOND = 10013.6786 ANGLE = 26291.8972 DIHED = 37904.8978 1-4 NB = 12624.2295 1-4 EEL = 162780.0584 VDWAALS = 88504.7976 EELEC = -1234617.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 48397.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702979.8286 EKtot = 193791.3412 EPtot = -896771.1697 BOND = 10000.3033 ANGLE = 26248.2382 DIHED = 37879.9346 1-4 NB = 12601.7403 1-4 EEL = 162890.4543 VDWAALS = 87801.6191 EELEC = -1234193.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 48398.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702979.1265 EKtot = 194052.1212 EPtot = -897031.2477 BOND = 9930.7682 ANGLE = 26444.9560 DIHED = 37870.4289 1-4 NB = 12600.4537 1-4 EEL = 163048.4314 VDWAALS = 87395.1883 EELEC = -1234321.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 48399.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702977.3008 EKtot = 194255.7672 EPtot = -897233.0680 BOND = 10066.0985 ANGLE = 26402.9797 DIHED = 37903.4494 1-4 NB = 12580.3011 1-4 EEL = 162819.8652 VDWAALS = 87460.0489 EELEC = -1234465.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 48400.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702977.3198 EKtot = 193282.4815 EPtot = -896259.8013 BOND = 9806.8688 ANGLE = 26283.0102 DIHED = 37929.4278 1-4 NB = 12721.7756 1-4 EEL = 163022.8050 VDWAALS = 88136.1714 EELEC = -1234159.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 48401.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702978.5872 EKtot = 194015.2772 EPtot = -896993.8643 BOND = 9981.8091 ANGLE = 26286.4258 DIHED = 37927.8197 1-4 NB = 12616.7017 1-4 EEL = 162840.4477 VDWAALS = 87771.0081 EELEC = -1234418.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 48402.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702978.9791 EKtot = 193682.3340 EPtot = -896661.3130 BOND = 9809.1690 ANGLE = 26378.6462 DIHED = 38100.8658 1-4 NB = 12638.7980 1-4 EEL = 163232.4407 VDWAALS = 87495.0796 EELEC = -1234316.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 48403.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702972.6000 EKtot = 193745.7219 EPtot = -896718.3219 BOND = 9816.3027 ANGLE = 26393.8626 DIHED = 37935.1703 1-4 NB = 12695.3072 1-4 EEL = 163087.1412 VDWAALS = 87353.9181 EELEC = -1234000.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 48404.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -702975.5546 EKtot = 193125.1671 EPtot = -896100.7217 BOND = 9942.6331 ANGLE = 26552.9142 DIHED = 38061.0180 1-4 NB = 12642.7125 1-4 EEL = 162966.7498 VDWAALS = 87379.9575 EELEC = -1233646.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 48405.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702975.2411 EKtot = 193982.3717 EPtot = -896957.6128 BOND = 9963.9291 ANGLE = 26270.1962 DIHED = 38040.1029 1-4 NB = 12662.1101 1-4 EEL = 163079.5044 VDWAALS = 88468.1721 EELEC = -1235441.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 48406.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702977.8186 EKtot = 193456.5572 EPtot = -896434.3758 BOND = 10050.1783 ANGLE = 26385.6024 DIHED = 38000.7797 1-4 NB = 12517.2795 1-4 EEL = 162946.7491 VDWAALS = 88345.1594 EELEC = -1234680.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 48407.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702982.0809 EKtot = 193905.4326 EPtot = -896887.5135 BOND = 9980.3421 ANGLE = 26385.0823 DIHED = 38038.6675 1-4 NB = 12691.5820 1-4 EEL = 162899.9709 VDWAALS = 88408.6087 EELEC = -1235291.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 48408.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702979.5690 EKtot = 193862.1628 EPtot = -896841.7318 BOND = 9937.8026 ANGLE = 26504.2619 DIHED = 38011.1334 1-4 NB = 12633.8951 1-4 EEL = 162731.5686 VDWAALS = 88524.1217 EELEC = -1235184.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 48409.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702980.6740 EKtot = 193859.1893 EPtot = -896839.8633 BOND = 9947.4854 ANGLE = 26441.8344 DIHED = 38041.5977 1-4 NB = 12533.7247 1-4 EEL = 162889.0036 VDWAALS = 88734.1940 EELEC = -1235427.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 48410.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702978.5868 EKtot = 193703.3618 EPtot = -896681.9486 BOND = 10051.5969 ANGLE = 26338.7274 DIHED = 37925.7172 1-4 NB = 12546.3205 1-4 EEL = 162834.1427 VDWAALS = 88164.4205 EELEC = -1234542.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 48411.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702979.5795 EKtot = 193967.5637 EPtot = -896947.1432 BOND = 9884.6070 ANGLE = 26207.9661 DIHED = 37974.8309 1-4 NB = 12668.1437 1-4 EEL = 163154.5608 VDWAALS = 88556.8405 EELEC = -1235394.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 48412.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702978.0254 EKtot = 193605.5452 EPtot = -896583.5706 BOND = 10118.0481 ANGLE = 26168.5941 DIHED = 38017.6298 1-4 NB = 12688.0222 1-4 EEL = 162933.9037 VDWAALS = 87519.5088 EELEC = -1234029.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 48413.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702979.4479 EKtot = 193510.6912 EPtot = -896490.1391 BOND = 9936.5153 ANGLE = 26299.3244 DIHED = 38067.5082 1-4 NB = 12676.5410 1-4 EEL = 163042.5508 VDWAALS = 87477.5529 EELEC = -1233990.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 48414.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702983.0411 EKtot = 194105.9984 EPtot = -897089.0395 BOND = 9859.0354 ANGLE = 26249.3609 DIHED = 38018.8577 1-4 NB = 12550.7848 1-4 EEL = 162940.4979 VDWAALS = 87831.5122 EELEC = -1234539.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 48415.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702978.5901 EKtot = 193600.1437 EPtot = -896578.7337 BOND = 10005.6695 ANGLE = 26254.6517 DIHED = 37999.3390 1-4 NB = 12543.7347 1-4 EEL = 162907.2487 VDWAALS = 88729.8481 EELEC = -1235019.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 48416.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702977.7845 EKtot = 193537.6243 EPtot = -896515.4088 BOND = 10014.7929 ANGLE = 26305.2160 DIHED = 37859.0712 1-4 NB = 12588.3079 1-4 EEL = 162959.0506 VDWAALS = 87815.0554 EELEC = -1234056.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 48417.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702977.0201 EKtot = 193929.0632 EPtot = -896906.0833 BOND = 10090.8517 ANGLE = 26314.2010 DIHED = 37875.1007 1-4 NB = 12612.9005 1-4 EEL = 163143.0976 VDWAALS = 88204.0013 EELEC = -1235146.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 48418.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702979.1528 EKtot = 194024.2765 EPtot = -897003.4294 BOND = 9975.0955 ANGLE = 26286.2221 DIHED = 38068.7992 1-4 NB = 12539.3053 1-4 EEL = 162797.4047 VDWAALS = 88435.6560 EELEC = -1235105.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 48419.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702981.9654 EKtot = 193749.3265 EPtot = -896731.2919 BOND = 9924.1420 ANGLE = 26102.3106 DIHED = 37977.0557 1-4 NB = 12727.0547 1-4 EEL = 163093.9844 VDWAALS = 87713.3579 EELEC = -1234269.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 48420.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702978.7596 EKtot = 193876.3532 EPtot = -896855.1128 BOND = 9948.2607 ANGLE = 26223.6915 DIHED = 37918.2056 1-4 NB = 12684.8835 1-4 EEL = 163043.7846 VDWAALS = 88706.8166 EELEC = -1235380.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 48421.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702977.4625 EKtot = 193726.0311 EPtot = -896703.4937 BOND = 10069.1406 ANGLE = 26137.4742 DIHED = 37942.1604 1-4 NB = 12647.9868 1-4 EEL = 163260.3073 VDWAALS = 88595.3889 EELEC = -1235355.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 48422.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702979.2184 EKtot = 193967.0314 EPtot = -896946.2498 BOND = 9913.7628 ANGLE = 26244.2387 DIHED = 37910.4371 1-4 NB = 12581.5612 1-4 EEL = 162938.8513 VDWAALS = 88464.9086 EELEC = -1235000.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 48423.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702983.4586 EKtot = 193739.5321 EPtot = -896722.9907 BOND = 9989.9226 ANGLE = 26096.3530 DIHED = 37988.9768 1-4 NB = 12649.3357 1-4 EEL = 163100.4107 VDWAALS = 87470.1987 EELEC = -1234018.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 48424.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -702980.0082 EKtot = 194552.7953 EPtot = -897532.8035 BOND = 9963.3422 ANGLE = 26250.3512 DIHED = 38002.0230 1-4 NB = 12583.2239 1-4 EEL = 163042.6300 VDWAALS = 87946.6155 EELEC = -1235320.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 48425.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702978.5954 EKtot = 193979.4744 EPtot = -896958.0699 BOND = 9981.3323 ANGLE = 26199.6190 DIHED = 38049.0109 1-4 NB = 12643.1827 1-4 EEL = 162959.2979 VDWAALS = 88236.9448 EELEC = -1235027.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 48426.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702976.6859 EKtot = 193380.5293 EPtot = -896357.2153 BOND = 9924.8210 ANGLE = 26315.3547 DIHED = 38044.4843 1-4 NB = 12505.3918 1-4 EEL = 163009.5855 VDWAALS = 87604.7277 EELEC = -1233761.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 48427.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702975.4074 EKtot = 193240.0348 EPtot = -896215.4422 BOND = 9991.3975 ANGLE = 26405.7065 DIHED = 38061.3345 1-4 NB = 12557.5986 1-4 EEL = 162777.0748 VDWAALS = 88236.4020 EELEC = -1234244.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 48428.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702980.2541 EKtot = 193853.0267 EPtot = -896833.2808 BOND = 9952.4694 ANGLE = 26195.2372 DIHED = 37963.2663 1-4 NB = 12636.4114 1-4 EEL = 162907.1841 VDWAALS = 87969.3567 EELEC = -1234457.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 48429.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702978.1461 EKtot = 193676.5447 EPtot = -896654.6907 BOND = 9934.1203 ANGLE = 26322.4845 DIHED = 37980.3187 1-4 NB = 12547.4137 1-4 EEL = 163123.9101 VDWAALS = 87808.2952 EELEC = -1234371.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 48430.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702979.9212 EKtot = 193669.3284 EPtot = -896649.2496 BOND = 9967.2241 ANGLE = 26137.3306 DIHED = 37968.2227 1-4 NB = 12623.3046 1-4 EEL = 163108.4785 VDWAALS = 89080.3494 EELEC = -1235534.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 48431.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702980.6457 EKtot = 193928.0255 EPtot = -896908.6712 BOND = 9908.8664 ANGLE = 26287.5145 DIHED = 37895.6663 1-4 NB = 12664.3650 1-4 EEL = 162912.2202 VDWAALS = 88668.2295 EELEC = -1235245.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 48432.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702984.1429 EKtot = 194268.9749 EPtot = -897253.1178 BOND = 9934.3418 ANGLE = 26169.8127 DIHED = 38023.9482 1-4 NB = 12615.5467 1-4 EEL = 162981.4148 VDWAALS = 88106.4516 EELEC = -1235084.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 48433.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702976.2861 EKtot = 193746.6846 EPtot = -896722.9707 BOND = 9917.1376 ANGLE = 26323.7238 DIHED = 38025.0513 1-4 NB = 12719.0271 1-4 EEL = 162931.8435 VDWAALS = 88697.1508 EELEC = -1235336.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 48434.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702975.2799 EKtot = 193440.2548 EPtot = -896415.5347 BOND = 10103.8665 ANGLE = 26137.2026 DIHED = 38116.9271 1-4 NB = 12577.3626 1-4 EEL = 163132.5655 VDWAALS = 88353.6012 EELEC = -1234837.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 48435.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702972.8601 EKtot = 193539.5004 EPtot = -896512.3605 BOND = 9926.6931 ANGLE = 26398.2645 DIHED = 37946.8074 1-4 NB = 12630.4170 1-4 EEL = 163105.3294 VDWAALS = 87874.9078 EELEC = -1234394.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 48436.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702979.0666 EKtot = 194046.2846 EPtot = -897025.3512 BOND = 9863.0504 ANGLE = 26273.6084 DIHED = 37995.1196 1-4 NB = 12590.7297 1-4 EEL = 162869.8818 VDWAALS = 87562.4071 EELEC = -1234180.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 48437.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702979.1068 EKtot = 193491.7360 EPtot = -896470.8428 BOND = 10021.0543 ANGLE = 26119.4095 DIHED = 38028.0952 1-4 NB = 12655.3139 1-4 EEL = 162983.5902 VDWAALS = 87928.0089 EELEC = -1234206.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 48438.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702976.7204 EKtot = 193587.9837 EPtot = -896564.7042 BOND = 9845.4448 ANGLE = 26276.2843 DIHED = 37984.7429 1-4 NB = 12706.4482 1-4 EEL = 163281.3300 VDWAALS = 88113.2179 EELEC = -1234772.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 48439.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702972.9486 EKtot = 193543.3119 EPtot = -896516.2605 BOND = 10086.0489 ANGLE = 26451.0873 DIHED = 38015.7678 1-4 NB = 12577.1256 1-4 EEL = 162939.9830 VDWAALS = 88131.2816 EELEC = -1234717.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 48440.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702979.7228 EKtot = 193615.9138 EPtot = -896595.6365 BOND = 9880.7939 ANGLE = 26449.1970 DIHED = 37950.3623 1-4 NB = 12596.5817 1-4 EEL = 163108.5593 VDWAALS = 88148.3430 EELEC = -1234729.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 48441.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702972.2183 EKtot = 193450.9026 EPtot = -896423.1209 BOND = 9872.9569 ANGLE = 26464.1953 DIHED = 37943.9225 1-4 NB = 12633.9408 1-4 EEL = 163007.5431 VDWAALS = 87190.7391 EELEC = -1233536.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 48442.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702980.5023 EKtot = 194401.5005 EPtot = -897382.0028 BOND = 9967.9815 ANGLE = 26219.6105 DIHED = 37952.2949 1-4 NB = 12624.2563 1-4 EEL = 162903.4741 VDWAALS = 88328.5824 EELEC = -1235378.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 48443.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702976.6468 EKtot = 193869.5992 EPtot = -896846.2460 BOND = 9942.4393 ANGLE = 26319.3604 DIHED = 37864.7435 1-4 NB = 12573.1275 1-4 EEL = 163070.1599 VDWAALS = 87571.0454 EELEC = -1234187.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 48444.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -702981.2782 EKtot = 194614.0696 EPtot = -897595.3478 BOND = 9898.2353 ANGLE = 26259.8547 DIHED = 37836.9973 1-4 NB = 12640.9200 1-4 EEL = 163181.8870 VDWAALS = 88832.9027 EELEC = -1236246.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 48445.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702979.6508 EKtot = 193440.8452 EPtot = -896420.4960 BOND = 9941.9289 ANGLE = 26507.3396 DIHED = 38019.4504 1-4 NB = 12674.4590 1-4 EEL = 162961.9686 VDWAALS = 88052.8984 EELEC = -1234578.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 48446.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702978.6423 EKtot = 193527.2175 EPtot = -896505.8598 BOND = 10024.9366 ANGLE = 26185.5647 DIHED = 37955.7196 1-4 NB = 12653.0007 1-4 EEL = 163367.0142 VDWAALS = 88212.5358 EELEC = -1234904.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 48447.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702981.0646 EKtot = 194149.7425 EPtot = -897130.8071 BOND = 9872.0678 ANGLE = 26362.7602 DIHED = 38041.3657 1-4 NB = 12627.9535 1-4 EEL = 162944.7300 VDWAALS = 87787.0712 EELEC = -1234766.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 48448.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -702975.3692 EKtot = 192990.5721 EPtot = -895965.9413 BOND = 10001.5330 ANGLE = 26452.4767 DIHED = 37980.2106 1-4 NB = 12645.6966 1-4 EEL = 163102.0626 VDWAALS = 88648.6073 EELEC = -1234796.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 48449.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702978.1660 EKtot = 193534.4132 EPtot = -896512.5792 BOND = 9985.0966 ANGLE = 26292.6574 DIHED = 38060.0824 1-4 NB = 12701.5110 1-4 EEL = 163110.4613 VDWAALS = 87419.8265 EELEC = -1234082.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 48450.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702977.9922 EKtot = 193719.7271 EPtot = -896697.7193 BOND = 10033.8199 ANGLE = 26181.2080 DIHED = 37868.1206 1-4 NB = 12568.1446 1-4 EEL = 163214.4006 VDWAALS = 88307.5566 EELEC = -1234870.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 48451.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702980.1878 EKtot = 194049.6158 EPtot = -897029.8036 BOND = 9960.8838 ANGLE = 26028.6100 DIHED = 37943.7160 1-4 NB = 12541.2597 1-4 EEL = 163063.1296 VDWAALS = 87970.2451 EELEC = -1234537.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 48452.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702981.5681 EKtot = 193893.7538 EPtot = -896875.3219 BOND = 9841.4376 ANGLE = 26218.4228 DIHED = 37855.9107 1-4 NB = 12640.9240 1-4 EEL = 163064.1677 VDWAALS = 87632.0136 EELEC = -1234128.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 48453.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702979.7181 EKtot = 194044.3780 EPtot = -897024.0961 BOND = 10031.8695 ANGLE = 26120.9965 DIHED = 37914.1423 1-4 NB = 12564.5029 1-4 EEL = 162943.8716 VDWAALS = 88379.6800 EELEC = -1234979.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 48454.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702975.8613 EKtot = 193607.9365 EPtot = -896583.7978 BOND = 9973.2423 ANGLE = 26198.1839 DIHED = 37932.4182 1-4 NB = 12725.2302 1-4 EEL = 163174.4964 VDWAALS = 87916.7723 EELEC = -1234504.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 48455.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702978.8437 EKtot = 193597.1952 EPtot = -896576.0389 BOND = 9741.2956 ANGLE = 26417.5014 DIHED = 38045.6911 1-4 NB = 12647.1042 1-4 EEL = 163078.6778 VDWAALS = 87663.0957 EELEC = -1234169.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 48456.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702974.2770 EKtot = 193459.0372 EPtot = -896433.3142 BOND = 9988.5327 ANGLE = 26355.3118 DIHED = 37954.7567 1-4 NB = 12650.8542 1-4 EEL = 163025.3086 VDWAALS = 87713.3699 EELEC = -1234121.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 48457.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -702975.8436 EKtot = 194458.0755 EPtot = -897433.9191 BOND = 9864.9684 ANGLE = 26205.2476 DIHED = 37983.3020 1-4 NB = 12648.8388 1-4 EEL = 162972.1726 VDWAALS = 87662.5361 EELEC = -1234770.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 48458.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702979.2543 EKtot = 193720.8017 EPtot = -896700.0560 BOND = 9961.1478 ANGLE = 26159.1115 DIHED = 37965.8451 1-4 NB = 12647.3465 1-4 EEL = 163205.8456 VDWAALS = 88791.2615 EELEC = -1235430.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 48459.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702978.7700 EKtot = 193674.5209 EPtot = -896653.2909 BOND = 9852.2151 ANGLE = 26283.0811 DIHED = 38052.4123 1-4 NB = 12587.9497 1-4 EEL = 163174.1390 VDWAALS = 88005.4781 EELEC = -1234608.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 48460.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702978.0876 EKtot = 193953.4708 EPtot = -896931.5584 BOND = 9822.4822 ANGLE = 26322.2498 DIHED = 38076.2850 1-4 NB = 12657.1696 1-4 EEL = 162947.6902 VDWAALS = 88704.3901 EELEC = -1235461.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 48461.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -702974.1512 EKtot = 192931.9697 EPtot = -895906.1209 BOND = 10173.9823 ANGLE = 26435.2861 DIHED = 38043.7931 1-4 NB = 12593.3425 1-4 EEL = 162944.1937 VDWAALS = 87700.5728 EELEC = -1233797.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 48462.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702977.1217 EKtot = 193974.5302 EPtot = -896951.6519 BOND = 10068.9336 ANGLE = 26287.9202 DIHED = 38002.2218 1-4 NB = 12564.0736 1-4 EEL = 163137.3419 VDWAALS = 88005.7351 EELEC = -1235017.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 48463.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702980.2902 EKtot = 193769.6670 EPtot = -896749.9572 BOND = 9903.9773 ANGLE = 26325.2242 DIHED = 37964.4124 1-4 NB = 12622.3222 1-4 EEL = 163062.3541 VDWAALS = 88262.5049 EELEC = -1234890.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 48464.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702977.2491 EKtot = 194057.9260 EPtot = -897035.1751 BOND = 10075.8625 ANGLE = 26389.3057 DIHED = 38049.2673 1-4 NB = 12552.3613 1-4 EEL = 163051.3494 VDWAALS = 88588.0284 EELEC = -1235741.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 48465.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702977.4231 EKtot = 194400.2792 EPtot = -897377.7023 BOND = 10006.4328 ANGLE = 26191.2588 DIHED = 37948.4617 1-4 NB = 12604.9674 1-4 EEL = 163304.0862 VDWAALS = 89042.9223 EELEC = -1236475.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 48466.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702976.3431 EKtot = 194017.2603 EPtot = -896993.6035 BOND = 10083.5454 ANGLE = 26318.2993 DIHED = 37948.7624 1-4 NB = 12542.1523 1-4 EEL = 163022.5267 VDWAALS = 88648.2944 EELEC = -1235557.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 48467.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -702976.5003 EKtot = 193130.5545 EPtot = -896107.0548 BOND = 10028.6804 ANGLE = 26444.1826 DIHED = 37984.1765 1-4 NB = 12566.4524 1-4 EEL = 163004.7673 VDWAALS = 87671.4171 EELEC = -1233806.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 48468.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702975.0624 EKtot = 193716.0235 EPtot = -896691.0860 BOND = 10026.8097 ANGLE = 26280.0372 DIHED = 37977.8730 1-4 NB = 12634.1564 1-4 EEL = 162972.5416 VDWAALS = 87454.8960 EELEC = -1234037.3997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 48469.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702974.4815 EKtot = 193534.0905 EPtot = -896508.5720 BOND = 10036.4249 ANGLE = 26367.9438 DIHED = 37877.5616 1-4 NB = 12639.4679 1-4 EEL = 163036.0103 VDWAALS = 89137.1148 EELEC = -1235603.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 48470.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702977.6628 EKtot = 194269.2458 EPtot = -897246.9087 BOND = 9897.1097 ANGLE = 26280.4894 DIHED = 37872.5586 1-4 NB = 12654.5668 1-4 EEL = 163193.3198 VDWAALS = 88563.1196 EELEC = -1235708.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 48471.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702974.5808 EKtot = 193703.4711 EPtot = -896678.0519 BOND = 9985.9774 ANGLE = 26370.9499 DIHED = 37983.6213 1-4 NB = 12637.7914 1-4 EEL = 163329.9146 VDWAALS = 88405.9690 EELEC = -1235392.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 48472.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702979.8411 EKtot = 194119.4939 EPtot = -897099.3350 BOND = 9970.4974 ANGLE = 26240.0051 DIHED = 37883.4132 1-4 NB = 12698.3350 1-4 EEL = 163055.9163 VDWAALS = 88185.1960 EELEC = -1235132.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 48473.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702977.1779 EKtot = 194236.9980 EPtot = -897214.1759 BOND = 9916.6275 ANGLE = 26289.9852 DIHED = 37991.0822 1-4 NB = 12590.1177 1-4 EEL = 163252.4789 VDWAALS = 88451.5974 EELEC = -1235706.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 48474.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702975.6378 EKtot = 193779.4176 EPtot = -896755.0555 BOND = 9926.1349 ANGLE = 26322.3697 DIHED = 38016.9299 1-4 NB = 12723.5831 1-4 EEL = 163303.7994 VDWAALS = 88592.4893 EELEC = -1235640.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 48475.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702979.2398 EKtot = 193678.9820 EPtot = -896658.2218 BOND = 9960.5794 ANGLE = 26203.7771 DIHED = 37949.5839 1-4 NB = 12572.8066 1-4 EEL = 162964.9478 VDWAALS = 87195.4741 EELEC = -1233505.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 48476.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702975.0446 EKtot = 193934.2786 EPtot = -896909.3232 BOND = 9901.2545 ANGLE = 26245.9798 DIHED = 37895.3072 1-4 NB = 12667.3176 1-4 EEL = 163047.5930 VDWAALS = 87650.7768 EELEC = -1234317.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 48477.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702973.5116 EKtot = 193902.3001 EPtot = -896875.8118 BOND = 9988.5042 ANGLE = 26227.6321 DIHED = 37957.4407 1-4 NB = 12557.0287 1-4 EEL = 162939.3136 VDWAALS = 88611.1733 EELEC = -1235156.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 48478.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702976.5348 EKtot = 193868.2734 EPtot = -896844.8082 BOND = 9911.7606 ANGLE = 26284.7840 DIHED = 37918.5776 1-4 NB = 12692.3197 1-4 EEL = 163122.9442 VDWAALS = 87630.4038 EELEC = -1234405.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 48479.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702976.5869 EKtot = 193928.0987 EPtot = -896904.6856 BOND = 9945.7396 ANGLE = 26408.6614 DIHED = 37929.1522 1-4 NB = 12644.7597 1-4 EEL = 163296.4259 VDWAALS = 88330.2793 EELEC = -1235459.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 48480.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702977.9737 EKtot = 194057.9198 EPtot = -897035.8936 BOND = 9913.8239 ANGLE = 26401.6894 DIHED = 37895.9276 1-4 NB = 12583.1922 1-4 EEL = 163115.7498 VDWAALS = 87410.6804 EELEC = -1234356.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 48481.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702976.1297 EKtot = 193648.4795 EPtot = -896624.6092 BOND = 9970.4077 ANGLE = 26375.6802 DIHED = 38017.9950 1-4 NB = 12593.6284 1-4 EEL = 162992.0943 VDWAALS = 88788.4007 EELEC = -1235362.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 48482.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702976.6305 EKtot = 193882.1724 EPtot = -896858.8028 BOND = 10008.6971 ANGLE = 26444.8120 DIHED = 37953.7009 1-4 NB = 12704.4901 1-4 EEL = 162929.2431 VDWAALS = 89064.3495 EELEC = -1235964.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 48483.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702978.4546 EKtot = 194020.9711 EPtot = -896999.4257 BOND = 9874.4284 ANGLE = 26484.1527 DIHED = 38043.2793 1-4 NB = 12549.8324 1-4 EEL = 162957.9965 VDWAALS = 88209.4334 EELEC = -1235118.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 48484.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702974.8527 EKtot = 193213.8819 EPtot = -896188.7346 BOND = 9935.3183 ANGLE = 26436.7188 DIHED = 37965.9838 1-4 NB = 12604.2653 1-4 EEL = 163152.6818 VDWAALS = 87325.0282 EELEC = -1233608.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 48485.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702977.7759 EKtot = 193678.0921 EPtot = -896655.8680 BOND = 9864.3132 ANGLE = 26318.0870 DIHED = 37953.8990 1-4 NB = 12716.2767 1-4 EEL = 163202.9273 VDWAALS = 88032.0625 EELEC = -1234743.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 48486.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702974.7675 EKtot = 193799.7134 EPtot = -896774.4810 BOND = 9994.4481 ANGLE = 26497.9170 DIHED = 38004.1046 1-4 NB = 12642.2852 1-4 EEL = 163046.2291 VDWAALS = 87926.9561 EELEC = -1234886.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 48487.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702978.1390 EKtot = 193530.8203 EPtot = -896508.9593 BOND = 9834.4750 ANGLE = 26359.6808 DIHED = 37960.6234 1-4 NB = 12667.6273 1-4 EEL = 163228.5846 VDWAALS = 87508.1888 EELEC = -1234068.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 48488.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702979.6656 EKtot = 193822.9158 EPtot = -896802.5813 BOND = 10161.4257 ANGLE = 26127.8121 DIHED = 37972.8801 1-4 NB = 12721.9213 1-4 EEL = 162937.6675 VDWAALS = 88425.4193 EELEC = -1235149.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 48489.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702977.7103 EKtot = 194250.6298 EPtot = -897228.3401 BOND = 9933.0212 ANGLE = 26420.4001 DIHED = 37911.0544 1-4 NB = 12609.0487 1-4 EEL = 163004.8172 VDWAALS = 88547.7161 EELEC = -1235654.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 48490.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702978.4482 EKtot = 193994.7700 EPtot = -896973.2182 BOND = 9798.1484 ANGLE = 26266.8651 DIHED = 37949.9045 1-4 NB = 12690.3393 1-4 EEL = 163162.6985 VDWAALS = 87341.3769 EELEC = -1234182.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 48491.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702978.1266 EKtot = 193733.0681 EPtot = -896711.1947 BOND = 9830.7649 ANGLE = 26255.8036 DIHED = 37894.6204 1-4 NB = 12714.9385 1-4 EEL = 163197.1443 VDWAALS = 88550.9727 EELEC = -1235155.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 48492.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702974.4950 EKtot = 193643.4272 EPtot = -896617.9222 BOND = 9983.7923 ANGLE = 26504.7295 DIHED = 37862.3722 1-4 NB = 12645.3981 1-4 EEL = 163106.9298 VDWAALS = 87992.8277 EELEC = -1234713.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 48493.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702972.5413 EKtot = 193330.9776 EPtot = -896303.5188 BOND = 10061.5780 ANGLE = 26445.5155 DIHED = 37965.6629 1-4 NB = 12628.8368 1-4 EEL = 163111.9571 VDWAALS = 88353.9024 EELEC = -1234870.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 48494.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702976.9292 EKtot = 193932.3951 EPtot = -896909.3243 BOND = 9860.4322 ANGLE = 26608.0786 DIHED = 37917.4359 1-4 NB = 12674.7125 1-4 EEL = 163086.2655 VDWAALS = 87696.4873 EELEC = -1234752.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 48495.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702977.5747 EKtot = 193446.3520 EPtot = -896423.9267 BOND = 9930.1798 ANGLE = 26198.8631 DIHED = 37938.0783 1-4 NB = 12747.4223 1-4 EEL = 163204.5820 VDWAALS = 88154.0272 EELEC = -1234597.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 48496.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702978.3746 EKtot = 193988.2561 EPtot = -896966.6307 BOND = 9871.7335 ANGLE = 26370.1196 DIHED = 37933.0021 1-4 NB = 12628.1514 1-4 EEL = 163048.5218 VDWAALS = 88367.4938 EELEC = -1235185.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 48497.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702978.8639 EKtot = 193878.0698 EPtot = -896856.9337 BOND = 10024.0177 ANGLE = 26153.6563 DIHED = 37888.8827 1-4 NB = 12605.4440 1-4 EEL = 163086.8108 VDWAALS = 88266.8558 EELEC = -1234882.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 48498.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702979.2898 EKtot = 193517.7883 EPtot = -896497.0781 BOND = 9986.9240 ANGLE = 26409.8431 DIHED = 37917.2474 1-4 NB = 12651.3793 1-4 EEL = 163029.6407 VDWAALS = 88008.3474 EELEC = -1234500.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 48499.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702977.5678 EKtot = 193910.6666 EPtot = -896888.2344 BOND = 10139.6824 ANGLE = 26284.4785 DIHED = 37944.3948 1-4 NB = 12619.7766 1-4 EEL = 162972.5942 VDWAALS = 88199.0085 EELEC = -1235048.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 48500.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702982.2488 EKtot = 194086.0969 EPtot = -897068.3457 BOND = 9958.4146 ANGLE = 26203.3394 DIHED = 37889.4287 1-4 NB = 12608.1666 1-4 EEL = 163072.9501 VDWAALS = 87429.0445 EELEC = -1234229.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 48501.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702975.8556 EKtot = 193802.4135 EPtot = -896778.2691 BOND = 10025.8486 ANGLE = 26351.8903 DIHED = 37911.9026 1-4 NB = 12604.7165 1-4 EEL = 163032.4984 VDWAALS = 87724.8149 EELEC = -1234429.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 48502.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -702976.0444 EKtot = 192980.3084 EPtot = -895956.3528 BOND = 9908.2542 ANGLE = 26501.0092 DIHED = 37988.9044 1-4 NB = 12551.5775 1-4 EEL = 162917.5669 VDWAALS = 88231.6233 EELEC = -1234055.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 48503.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702981.2807 EKtot = 193999.2996 EPtot = -896980.5803 BOND = 9920.2663 ANGLE = 26314.6297 DIHED = 37994.9263 1-4 NB = 12727.3972 1-4 EEL = 163172.5393 VDWAALS = 88210.1534 EELEC = -1235320.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 48504.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702977.0583 EKtot = 193630.9075 EPtot = -896607.9658 BOND = 9906.3779 ANGLE = 26279.2935 DIHED = 37928.4538 1-4 NB = 12612.1046 1-4 EEL = 163048.9988 VDWAALS = 87858.4395 EELEC = -1234241.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 48505.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702977.0270 EKtot = 193610.4588 EPtot = -896587.4858 BOND = 9916.9353 ANGLE = 26281.9793 DIHED = 37935.5990 1-4 NB = 12668.4630 1-4 EEL = 163177.4367 VDWAALS = 87086.1232 EELEC = -1233654.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 48506.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702974.6740 EKtot = 193524.4292 EPtot = -896499.1032 BOND = 10052.0590 ANGLE = 26227.8401 DIHED = 37907.2245 1-4 NB = 12574.2344 1-4 EEL = 162787.6699 VDWAALS = 88199.5714 EELEC = -1234247.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 48507.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702977.3093 EKtot = 193828.2605 EPtot = -896805.5698 BOND = 9991.6956 ANGLE = 26233.7222 DIHED = 37868.4553 1-4 NB = 12632.4231 1-4 EEL = 163096.2267 VDWAALS = 88579.0785 EELEC = -1235207.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 48508.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702977.7536 EKtot = 193565.4681 EPtot = -896543.2218 BOND = 10011.2902 ANGLE = 26176.7711 DIHED = 37918.9971 1-4 NB = 12669.4759 1-4 EEL = 163063.2194 VDWAALS = 87940.9286 EELEC = -1234323.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 48509.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702974.5231 EKtot = 193608.0112 EPtot = -896582.5344 BOND = 9896.0126 ANGLE = 26296.2333 DIHED = 38050.7944 1-4 NB = 12532.4476 1-4 EEL = 162913.0782 VDWAALS = 87379.4055 EELEC = -1233650.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 48510.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702977.6782 EKtot = 193274.0875 EPtot = -896251.7657 BOND = 9896.3324 ANGLE = 26314.5707 DIHED = 37966.1431 1-4 NB = 12561.5055 1-4 EEL = 163085.6230 VDWAALS = 87056.7478 EELEC = -1233132.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 48511.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702975.7332 EKtot = 193368.7290 EPtot = -896344.4622 BOND = 10032.1397 ANGLE = 26270.3340 DIHED = 37912.1069 1-4 NB = 12548.7857 1-4 EEL = 163090.8042 VDWAALS = 87603.3519 EELEC = -1233801.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 48512.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702973.4974 EKtot = 193491.2302 EPtot = -896464.7276 BOND = 9979.4768 ANGLE = 26220.3988 DIHED = 37880.8730 1-4 NB = 12627.7127 1-4 EEL = 163079.5433 VDWAALS = 87730.0435 EELEC = -1233982.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 48513.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702979.7687 EKtot = 193862.1913 EPtot = -896841.9600 BOND = 9943.6196 ANGLE = 26198.6982 DIHED = 37917.2251 1-4 NB = 12575.0782 1-4 EEL = 162784.2000 VDWAALS = 87846.2000 EELEC = -1234106.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 48514.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702977.2319 EKtot = 193698.9483 EPtot = -896676.1802 BOND = 9988.5036 ANGLE = 26373.5777 DIHED = 38065.7259 1-4 NB = 12555.4671 1-4 EEL = 163135.2712 VDWAALS = 88143.5642 EELEC = -1234938.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 48515.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702976.5237 EKtot = 193913.7138 EPtot = -896890.2375 BOND = 9811.0121 ANGLE = 26133.3039 DIHED = 37960.2852 1-4 NB = 12615.1341 1-4 EEL = 163038.7147 VDWAALS = 87746.9158 EELEC = -1234195.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 48516.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702975.9366 EKtot = 193737.3668 EPtot = -896713.3035 BOND = 9900.1421 ANGLE = 26104.2146 DIHED = 37964.0462 1-4 NB = 12678.6700 1-4 EEL = 163158.2431 VDWAALS = 87712.0068 EELEC = -1234230.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 48517.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702979.3779 EKtot = 193726.1130 EPtot = -896705.4909 BOND = 9848.6218 ANGLE = 26170.5942 DIHED = 37872.1577 1-4 NB = 12673.7190 1-4 EEL = 163268.0381 VDWAALS = 87698.5872 EELEC = -1234237.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 48518.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702978.6280 EKtot = 193485.3153 EPtot = -896463.9433 BOND = 10045.4465 ANGLE = 26422.1229 DIHED = 37897.6958 1-4 NB = 12570.1696 1-4 EEL = 163165.6554 VDWAALS = 87615.0173 EELEC = -1234180.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 48519.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702978.1354 EKtot = 193516.2903 EPtot = -896494.4257 BOND = 9840.7296 ANGLE = 26402.5698 DIHED = 37929.9523 1-4 NB = 12617.1615 1-4 EEL = 163147.3947 VDWAALS = 88014.3055 EELEC = -1234446.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 48520.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702981.9231 EKtot = 193414.8151 EPtot = -896396.7382 BOND = 9884.2122 ANGLE = 26406.4470 DIHED = 37928.2678 1-4 NB = 12554.1848 1-4 EEL = 163030.2604 VDWAALS = 87504.2527 EELEC = -1233704.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 48521.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702976.9592 EKtot = 193574.9080 EPtot = -896551.8672 BOND = 9911.7455 ANGLE = 26580.1150 DIHED = 37984.8869 1-4 NB = 12582.0073 1-4 EEL = 162864.2085 VDWAALS = 89138.7159 EELEC = -1235613.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 48522.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702977.1267 EKtot = 193670.5340 EPtot = -896647.6607 BOND = 10009.7389 ANGLE = 26282.4512 DIHED = 37856.1249 1-4 NB = 12557.4884 1-4 EEL = 163072.0977 VDWAALS = 87878.4896 EELEC = -1234304.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 48523.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702976.7326 EKtot = 193473.7514 EPtot = -896450.4840 BOND = 10102.6883 ANGLE = 26383.0212 DIHED = 37880.2071 1-4 NB = 12628.8660 1-4 EEL = 163073.1805 VDWAALS = 88466.1318 EELEC = -1234984.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 48524.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702977.1624 EKtot = 194015.8483 EPtot = -896993.0108 BOND = 9827.2045 ANGLE = 26394.3567 DIHED = 37827.4385 1-4 NB = 12656.6603 1-4 EEL = 162946.6255 VDWAALS = 88921.3175 EELEC = -1235566.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 48525.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702975.6996 EKtot = 193686.8773 EPtot = -896662.5769 BOND = 9770.0656 ANGLE = 26518.2556 DIHED = 37885.7114 1-4 NB = 12710.0712 1-4 EEL = 163183.4061 VDWAALS = 88044.0183 EELEC = -1234774.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 48526.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702976.8809 EKtot = 194070.9223 EPtot = -897047.8033 BOND = 9872.8825 ANGLE = 26424.9139 DIHED = 37871.8269 1-4 NB = 12621.9884 1-4 EEL = 163083.9841 VDWAALS = 88611.3536 EELEC = -1235534.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 48527.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702974.8823 EKtot = 193359.6978 EPtot = -896334.5802 BOND = 9999.9649 ANGLE = 26207.6543 DIHED = 37920.2004 1-4 NB = 12609.6781 1-4 EEL = 163097.9352 VDWAALS = 88422.2500 EELEC = -1234592.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 48528.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702979.0661 EKtot = 193989.0524 EPtot = -896968.1185 BOND = 9874.4074 ANGLE = 25971.4213 DIHED = 37951.7137 1-4 NB = 12581.7465 1-4 EEL = 163269.5550 VDWAALS = 87914.1043 EELEC = -1234531.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 48529.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702975.0030 EKtot = 194049.8937 EPtot = -897024.8967 BOND = 9866.2386 ANGLE = 26268.0399 DIHED = 37919.6320 1-4 NB = 12667.0646 1-4 EEL = 162934.5121 VDWAALS = 88295.2325 EELEC = -1234975.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 48530.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702977.5660 EKtot = 193535.4898 EPtot = -896513.0558 BOND = 9995.3205 ANGLE = 26104.2472 DIHED = 37849.3516 1-4 NB = 12665.0500 1-4 EEL = 162946.1872 VDWAALS = 89743.4946 EELEC = -1235816.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 48531.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702976.0171 EKtot = 194168.8586 EPtot = -897144.8757 BOND = 9992.8718 ANGLE = 26359.8500 DIHED = 38014.4852 1-4 NB = 12674.8778 1-4 EEL = 163149.4386 VDWAALS = 87697.1937 EELEC = -1235033.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 48532.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702976.1613 EKtot = 193665.3749 EPtot = -896641.5362 BOND = 9820.3127 ANGLE = 26288.4270 DIHED = 37883.5099 1-4 NB = 12746.2218 1-4 EEL = 163213.3612 VDWAALS = 88579.5409 EELEC = -1235172.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 48533.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702972.6431 EKtot = 193487.9328 EPtot = -896460.5759 BOND = 9955.1193 ANGLE = 26347.3682 DIHED = 37876.3188 1-4 NB = 12511.9423 1-4 EEL = 163054.4751 VDWAALS = 87998.0118 EELEC = -1234203.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 48534.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702978.2471 EKtot = 193814.3412 EPtot = -896792.5883 BOND = 10051.5854 ANGLE = 26427.6418 DIHED = 38059.4739 1-4 NB = 12595.8657 1-4 EEL = 162991.0616 VDWAALS = 87847.8045 EELEC = -1234766.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 48535.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702974.9051 EKtot = 193869.2045 EPtot = -896844.1096 BOND = 9945.4275 ANGLE = 26357.0843 DIHED = 37850.2516 1-4 NB = 12594.2649 1-4 EEL = 162923.7103 VDWAALS = 89295.3899 EELEC = -1235810.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 48536.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702976.2512 EKtot = 193654.3646 EPtot = -896630.6157 BOND = 9901.8390 ANGLE = 26392.2218 DIHED = 37916.9912 1-4 NB = 12576.8570 1-4 EEL = 162872.8725 VDWAALS = 88339.6436 EELEC = -1234631.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 48537.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702976.4375 EKtot = 193735.5024 EPtot = -896711.9399 BOND = 10042.2972 ANGLE = 26334.6940 DIHED = 37933.4839 1-4 NB = 12735.3624 1-4 EEL = 163149.4754 VDWAALS = 87780.1194 EELEC = -1234687.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 48538.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702973.5452 EKtot = 193561.7882 EPtot = -896535.3333 BOND = 9994.7575 ANGLE = 26452.6450 DIHED = 38004.4178 1-4 NB = 12583.2460 1-4 EEL = 162869.2120 VDWAALS = 87761.1242 EELEC = -1234200.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 48539.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702975.7194 EKtot = 193802.1221 EPtot = -896777.8415 BOND = 9891.1859 ANGLE = 26357.6114 DIHED = 37852.5046 1-4 NB = 12602.9026 1-4 EEL = 162870.5094 VDWAALS = 88546.5371 EELEC = -1234899.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 48540.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702974.3104 EKtot = 193760.4762 EPtot = -896734.7865 BOND = 9967.3512 ANGLE = 26360.0327 DIHED = 37949.0848 1-4 NB = 12588.2771 1-4 EEL = 162920.0599 VDWAALS = 88268.2195 EELEC = -1234787.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 48541.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702975.5410 EKtot = 193291.4846 EPtot = -896267.0256 BOND = 9883.1048 ANGLE = 26234.4485 DIHED = 37940.2091 1-4 NB = 12644.7368 1-4 EEL = 162966.4847 VDWAALS = 87862.1161 EELEC = -1233798.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 48542.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702977.8774 EKtot = 193529.1302 EPtot = -896507.0076 BOND = 9984.2843 ANGLE = 26116.6521 DIHED = 37939.9388 1-4 NB = 12602.2659 1-4 EEL = 163037.5620 VDWAALS = 87658.2079 EELEC = -1233845.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 48543.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702975.5333 EKtot = 193492.0988 EPtot = -896467.6321 BOND = 10017.4822 ANGLE = 26237.4299 DIHED = 37978.7152 1-4 NB = 12630.4959 1-4 EEL = 163152.3238 VDWAALS = 88037.7168 EELEC = -1234521.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 48544.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702977.9903 EKtot = 193738.9344 EPtot = -896716.9248 BOND = 9950.0744 ANGLE = 26236.4588 DIHED = 37908.1185 1-4 NB = 12629.2059 1-4 EEL = 163190.1556 VDWAALS = 88325.9191 EELEC = -1234956.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 48545.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702976.3124 EKtot = 193591.3766 EPtot = -896567.6890 BOND = 10037.8587 ANGLE = 26388.2393 DIHED = 37958.9563 1-4 NB = 12559.7287 1-4 EEL = 162956.8909 VDWAALS = 87677.5746 EELEC = -1234146.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 48546.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702977.0158 EKtot = 194152.3871 EPtot = -897129.4029 BOND = 9795.5817 ANGLE = 26268.2952 DIHED = 38086.5309 1-4 NB = 12618.5685 1-4 EEL = 163157.2852 VDWAALS = 88455.1244 EELEC = -1235510.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 48547.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702980.5626 EKtot = 193593.6817 EPtot = -896574.2443 BOND = 9906.5385 ANGLE = 26098.4177 DIHED = 38028.9215 1-4 NB = 12692.0164 1-4 EEL = 163174.7329 VDWAALS = 87409.7723 EELEC = -1233884.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 48548.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702977.1924 EKtot = 193945.1053 EPtot = -896922.2976 BOND = 9923.6301 ANGLE = 26202.4309 DIHED = 37848.5170 1-4 NB = 12610.6795 1-4 EEL = 163162.7774 VDWAALS = 88118.7800 EELEC = -1234789.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 48549.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702979.8682 EKtot = 193954.4367 EPtot = -896934.3049 BOND = 10072.1447 ANGLE = 26080.5134 DIHED = 37863.1295 1-4 NB = 12680.0055 1-4 EEL = 162916.4923 VDWAALS = 88670.6537 EELEC = -1235217.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 48550.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702976.8687 EKtot = 193845.0935 EPtot = -896821.9622 BOND = 9958.7997 ANGLE = 26319.6169 DIHED = 37923.6970 1-4 NB = 12605.6047 1-4 EEL = 163118.5698 VDWAALS = 88742.5592 EELEC = -1235490.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 48551.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702976.5442 EKtot = 193720.9741 EPtot = -896697.5183 BOND = 9810.0601 ANGLE = 26261.1098 DIHED = 37881.0527 1-4 NB = 12698.9684 1-4 EEL = 163324.4009 VDWAALS = 88030.0481 EELEC = -1234703.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 48552.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702975.0326 EKtot = 193573.2082 EPtot = -896548.2409 BOND = 9983.2005 ANGLE = 26273.5250 DIHED = 37885.8977 1-4 NB = 12647.7655 1-4 EEL = 163229.1662 VDWAALS = 87518.3231 EELEC = -1234086.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 48553.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702979.1742 EKtot = 193844.5546 EPtot = -896823.7288 BOND = 9868.1695 ANGLE = 26107.8387 DIHED = 38016.9752 1-4 NB = 12714.3380 1-4 EEL = 163160.3745 VDWAALS = 87269.9153 EELEC = -1233961.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 48554.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702977.1328 EKtot = 193932.2439 EPtot = -896909.3767 BOND = 9920.0511 ANGLE = 26118.8787 DIHED = 37938.7494 1-4 NB = 12721.6235 1-4 EEL = 163073.0098 VDWAALS = 87791.6337 EELEC = -1234473.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 48555.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702975.1548 EKtot = 194062.9425 EPtot = -897038.0973 BOND = 9996.4633 ANGLE = 26201.4022 DIHED = 37986.4865 1-4 NB = 12541.7878 1-4 EEL = 163045.1150 VDWAALS = 87012.6578 EELEC = -1233822.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 48556.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702977.4651 EKtot = 193802.3720 EPtot = -896779.8372 BOND = 9961.7699 ANGLE = 26058.0103 DIHED = 38055.7034 1-4 NB = 12595.1799 1-4 EEL = 163087.0320 VDWAALS = 88659.8157 EELEC = -1235197.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 48557.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702980.1305 EKtot = 194122.6568 EPtot = -897102.7873 BOND = 9959.1256 ANGLE = 26181.1870 DIHED = 37917.7549 1-4 NB = 12633.5561 1-4 EEL = 163202.3376 VDWAALS = 88192.5118 EELEC = -1235189.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 48558.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702979.4631 EKtot = 194021.6651 EPtot = -897001.1283 BOND = 9944.9060 ANGLE = 26172.0867 DIHED = 38010.8286 1-4 NB = 12711.8591 1-4 EEL = 163161.0919 VDWAALS = 87836.7945 EELEC = -1234838.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 48559.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702978.6328 EKtot = 193513.4130 EPtot = -896492.0458 BOND = 9792.5877 ANGLE = 26431.3130 DIHED = 38019.2247 1-4 NB = 12644.5872 1-4 EEL = 163161.0819 VDWAALS = 87344.7037 EELEC = -1233885.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 48560.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702980.0568 EKtot = 193688.0254 EPtot = -896668.0822 BOND = 9961.2650 ANGLE = 26029.4669 DIHED = 38046.6786 1-4 NB = 12561.0451 1-4 EEL = 163097.2837 VDWAALS = 88008.8026 EELEC = -1234372.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 48561.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702978.0078 EKtot = 193478.9282 EPtot = -896456.9361 BOND = 10136.0285 ANGLE = 26090.7590 DIHED = 38034.8428 1-4 NB = 12633.1469 1-4 EEL = 163246.9073 VDWAALS = 87848.6939 EELEC = -1234447.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 48562.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702980.6797 EKtot = 193463.2176 EPtot = -896443.8973 BOND = 9981.6154 ANGLE = 26336.6328 DIHED = 37977.4394 1-4 NB = 12593.1686 1-4 EEL = 163154.7345 VDWAALS = 87824.2155 EELEC = -1234311.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 48563.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702980.2042 EKtot = 194095.8899 EPtot = -897076.0942 BOND = 9920.2278 ANGLE = 26202.4931 DIHED = 37892.4391 1-4 NB = 12607.1896 1-4 EEL = 163203.9495 VDWAALS = 87975.6671 EELEC = -1234878.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 48564.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702973.7765 EKtot = 193750.1284 EPtot = -896723.9049 BOND = 9889.7468 ANGLE = 26371.2031 DIHED = 37914.7852 1-4 NB = 12576.0385 1-4 EEL = 163135.5216 VDWAALS = 87285.9074 EELEC = -1233897.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 48565.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702975.5886 EKtot = 193695.8869 EPtot = -896671.4755 BOND = 9928.1248 ANGLE = 26256.7627 DIHED = 38063.9977 1-4 NB = 12508.3541 1-4 EEL = 163006.2786 VDWAALS = 87284.8649 EELEC = -1233719.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 48566.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702978.4725 EKtot = 193750.8942 EPtot = -896729.3667 BOND = 9899.6895 ANGLE = 26278.2993 DIHED = 37953.5219 1-4 NB = 12638.9769 1-4 EEL = 163028.0035 VDWAALS = 88089.6365 EELEC = -1234617.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 48567.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702976.4186 EKtot = 193423.2209 EPtot = -896399.6395 BOND = 9921.0319 ANGLE = 26362.6650 DIHED = 37882.3131 1-4 NB = 12605.2094 1-4 EEL = 163068.7395 VDWAALS = 88444.4280 EELEC = -1234684.0264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 48568.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702978.8582 EKtot = 193588.5378 EPtot = -896567.3960 BOND = 9990.8446 ANGLE = 26214.6977 DIHED = 38026.2163 1-4 NB = 12578.8471 1-4 EEL = 162867.8452 VDWAALS = 87210.4289 EELEC = -1233456.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 48569.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702979.3150 EKtot = 193525.5175 EPtot = -896504.8324 BOND = 10032.1447 ANGLE = 26092.4313 DIHED = 37921.1654 1-4 NB = 12590.8577 1-4 EEL = 162896.8533 VDWAALS = 87751.3320 EELEC = -1233789.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 48570.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702981.2788 EKtot = 193730.4741 EPtot = -896711.7530 BOND = 9808.6910 ANGLE = 26195.6782 DIHED = 37951.1416 1-4 NB = 12579.1619 1-4 EEL = 163003.5829 VDWAALS = 87021.2161 EELEC = -1233271.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 48571.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702978.2649 EKtot = 193953.7507 EPtot = -896932.0155 BOND = 9912.1580 ANGLE = 26204.9014 DIHED = 37942.0823 1-4 NB = 12634.1970 1-4 EEL = 163027.6456 VDWAALS = 87330.0385 EELEC = -1233983.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 48572.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702978.9904 EKtot = 194026.4844 EPtot = -897005.4748 BOND = 9853.9647 ANGLE = 26270.2141 DIHED = 37977.2554 1-4 NB = 12567.7483 1-4 EEL = 163157.6141 VDWAALS = 87331.8863 EELEC = -1234164.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 48573.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702976.2672 EKtot = 193277.4285 EPtot = -896253.6957 BOND = 9809.6270 ANGLE = 26314.7673 DIHED = 37985.0056 1-4 NB = 12661.9138 1-4 EEL = 162980.7255 VDWAALS = 87775.2591 EELEC = -1233780.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 48574.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -702979.2082 EKtot = 194456.1559 EPtot = -897435.3642 BOND = 9974.1972 ANGLE = 26206.4814 DIHED = 37993.7791 1-4 NB = 12577.1165 1-4 EEL = 162949.3832 VDWAALS = 88519.0837 EELEC = -1235655.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 48575.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702978.5138 EKtot = 193724.8651 EPtot = -896703.3789 BOND = 9929.9625 ANGLE = 26338.5398 DIHED = 37920.5270 1-4 NB = 12631.2350 1-4 EEL = 162884.1366 VDWAALS = 88127.2022 EELEC = -1234534.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 48576.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702980.1132 EKtot = 193638.7752 EPtot = -896618.8885 BOND = 9947.6593 ANGLE = 26268.3680 DIHED = 38053.2713 1-4 NB = 12601.6092 1-4 EEL = 162851.8507 VDWAALS = 88349.2624 EELEC = -1234690.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 48577.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702974.6480 EKtot = 193731.4709 EPtot = -896706.1189 BOND = 9968.4060 ANGLE = 26410.3329 DIHED = 37890.2409 1-4 NB = 12685.8501 1-4 EEL = 162890.9849 VDWAALS = 88269.4632 EELEC = -1234821.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 48578.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702977.7791 EKtot = 193663.5938 EPtot = -896641.3729 BOND = 9918.5071 ANGLE = 26210.9221 DIHED = 37979.9160 1-4 NB = 12662.8730 1-4 EEL = 162979.5690 VDWAALS = 88244.7509 EELEC = -1234637.9111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 48579.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702979.1439 EKtot = 193436.5409 EPtot = -896415.6848 BOND = 9883.0745 ANGLE = 26281.3616 DIHED = 37954.7791 1-4 NB = 12674.6712 1-4 EEL = 163066.0251 VDWAALS = 87598.7277 EELEC = -1233874.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 48580.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702978.5058 EKtot = 194041.3099 EPtot = -897019.8157 BOND = 9933.0229 ANGLE = 26177.4938 DIHED = 37923.8800 1-4 NB = 12641.2068 1-4 EEL = 163017.6714 VDWAALS = 88151.8050 EELEC = -1234864.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 48581.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702977.4560 EKtot = 193418.5716 EPtot = -896396.0276 BOND = 9816.6928 ANGLE = 26363.1311 DIHED = 38071.8720 1-4 NB = 12617.4810 1-4 EEL = 162944.0732 VDWAALS = 87737.3570 EELEC = -1233946.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 48582.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702973.4758 EKtot = 193462.4941 EPtot = -896435.9698 BOND = 9948.6723 ANGLE = 26281.9828 DIHED = 37957.9472 1-4 NB = 12664.7909 1-4 EEL = 163164.1448 VDWAALS = 88026.4849 EELEC = -1234479.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 48583.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702977.6849 EKtot = 193541.5267 EPtot = -896519.2116 BOND = 9801.0419 ANGLE = 26063.3471 DIHED = 37876.9711 1-4 NB = 12630.1244 1-4 EEL = 162977.0820 VDWAALS = 87608.0537 EELEC = -1233475.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 48584.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -702973.9044 EKtot = 193061.2285 EPtot = -896035.1330 BOND = 9850.3592 ANGLE = 26158.4113 DIHED = 37949.8183 1-4 NB = 12676.4063 1-4 EEL = 163025.8166 VDWAALS = 87927.6327 EELEC = -1233623.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 48585.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702972.9644 EKtot = 193494.2340 EPtot = -896467.1984 BOND = 9927.7225 ANGLE = 26232.6749 DIHED = 37902.3097 1-4 NB = 12718.5370 1-4 EEL = 163103.5490 VDWAALS = 88194.1116 EELEC = -1234546.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 48586.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702976.1364 EKtot = 193807.1570 EPtot = -896783.2933 BOND = 9922.3445 ANGLE = 26101.3238 DIHED = 37904.2107 1-4 NB = 12646.8797 1-4 EEL = 163094.1640 VDWAALS = 87027.6058 EELEC = -1233479.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 48587.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702975.6903 EKtot = 193836.9121 EPtot = -896812.6025 BOND = 9957.5681 ANGLE = 26296.0025 DIHED = 37911.1444 1-4 NB = 12625.0260 1-4 EEL = 162944.8730 VDWAALS = 87435.2099 EELEC = -1233982.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 48588.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702975.2639 EKtot = 193702.1702 EPtot = -896677.4341 BOND = 10014.1629 ANGLE = 26109.9404 DIHED = 37931.8480 1-4 NB = 12607.2666 1-4 EEL = 163050.3716 VDWAALS = 87069.5703 EELEC = -1233460.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 48589.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702978.0988 EKtot = 193872.8183 EPtot = -896850.9171 BOND = 9826.5269 ANGLE = 26113.7942 DIHED = 38008.7437 1-4 NB = 12614.3690 1-4 EEL = 163026.4707 VDWAALS = 87862.6315 EELEC = -1234303.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 48590.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702979.5048 EKtot = 193834.6457 EPtot = -896814.1505 BOND = 9797.0310 ANGLE = 26184.8068 DIHED = 37884.9137 1-4 NB = 12698.4044 1-4 EEL = 163119.0936 VDWAALS = 87764.7512 EELEC = -1234263.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 48591.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702976.3644 EKtot = 193780.9475 EPtot = -896757.3119 BOND = 9888.3377 ANGLE = 26109.9039 DIHED = 37907.2620 1-4 NB = 12636.0311 1-4 EEL = 162925.5510 VDWAALS = 88161.7846 EELEC = -1234386.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 48592.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702975.0122 EKtot = 193846.0605 EPtot = -896821.0728 BOND = 10013.8925 ANGLE = 26155.8546 DIHED = 38046.3557 1-4 NB = 12579.9008 1-4 EEL = 162975.0753 VDWAALS = 88575.8772 EELEC = -1235168.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 48593.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702975.4518 EKtot = 193474.5088 EPtot = -896449.9606 BOND = 9922.0267 ANGLE = 26259.4419 DIHED = 37961.9390 1-4 NB = 12567.6445 1-4 EEL = 162923.5855 VDWAALS = 88422.2165 EELEC = -1234506.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 48594.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702976.6806 EKtot = 194005.3641 EPtot = -896982.0447 BOND = 9923.2485 ANGLE = 26073.2694 DIHED = 37859.7864 1-4 NB = 12641.9568 1-4 EEL = 162932.2100 VDWAALS = 87272.3925 EELEC = -1233684.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 48595.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702976.7243 EKtot = 193719.0858 EPtot = -896695.8101 BOND = 9809.0345 ANGLE = 26409.6986 DIHED = 37908.0527 1-4 NB = 12666.4605 1-4 EEL = 162969.2209 VDWAALS = 88564.6509 EELEC = -1235022.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 48596.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702976.6986 EKtot = 194247.9200 EPtot = -897224.6186 BOND = 10019.8067 ANGLE = 26276.5178 DIHED = 37919.6659 1-4 NB = 12541.5390 1-4 EEL = 162886.5353 VDWAALS = 87841.3116 EELEC = -1234709.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 48597.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702978.8413 EKtot = 194150.6781 EPtot = -897129.5194 BOND = 10068.4065 ANGLE = 26140.3915 DIHED = 37920.0307 1-4 NB = 12624.1370 1-4 EEL = 162918.6905 VDWAALS = 88356.4417 EELEC = -1235157.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 48598.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702975.7491 EKtot = 193237.3025 EPtot = -896213.0517 BOND = 10106.1149 ANGLE = 26202.3434 DIHED = 37974.8468 1-4 NB = 12569.1333 1-4 EEL = 162868.4057 VDWAALS = 88247.7277 EELEC = -1234181.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 48599.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702975.6333 EKtot = 193776.7254 EPtot = -896752.3587 BOND = 9853.3908 ANGLE = 26311.7015 DIHED = 37967.2366 1-4 NB = 12524.7809 1-4 EEL = 162920.9016 VDWAALS = 88477.7732 EELEC = -1234808.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 48600.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702977.2252 EKtot = 193759.9428 EPtot = -896737.1681 BOND = 9890.7438 ANGLE = 26304.5349 DIHED = 38075.9563 1-4 NB = 12665.3985 1-4 EEL = 163205.5360 VDWAALS = 87951.1045 EELEC = -1234830.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 48601.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702979.3306 EKtot = 193530.7318 EPtot = -896510.0625 BOND = 9927.3134 ANGLE = 26492.7518 DIHED = 38047.4429 1-4 NB = 12632.0075 1-4 EEL = 163104.2533 VDWAALS = 88525.7217 EELEC = -1235239.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 48602.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702977.4197 EKtot = 193624.0116 EPtot = -896601.4313 BOND = 9957.1170 ANGLE = 26272.4383 DIHED = 37968.0590 1-4 NB = 12582.8582 1-4 EEL = 162954.3521 VDWAALS = 88533.9656 EELEC = -1234870.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 48603.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702978.8687 EKtot = 193741.8889 EPtot = -896720.7576 BOND = 9939.4361 ANGLE = 26160.2566 DIHED = 37927.7350 1-4 NB = 12614.0561 1-4 EEL = 163123.7536 VDWAALS = 86971.2461 EELEC = -1233457.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 48604.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702976.9547 EKtot = 194164.6425 EPtot = -897141.5971 BOND = 10024.0628 ANGLE = 26230.1512 DIHED = 37993.4206 1-4 NB = 12671.4473 1-4 EEL = 163135.6025 VDWAALS = 87516.3103 EELEC = -1234712.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 48605.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702975.5054 EKtot = 193498.8937 EPtot = -896474.3991 BOND = 9853.7732 ANGLE = 26119.5375 DIHED = 37921.0368 1-4 NB = 12605.8340 1-4 EEL = 163128.9221 VDWAALS = 87468.1933 EELEC = -1233571.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 48606.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702979.7930 EKtot = 193957.3867 EPtot = -896937.1797 BOND = 9822.4885 ANGLE = 26023.4720 DIHED = 37833.1670 1-4 NB = 12660.1958 1-4 EEL = 163163.0850 VDWAALS = 87924.7910 EELEC = -1234364.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 48607.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702981.9758 EKtot = 193702.8558 EPtot = -896684.8316 BOND = 9896.1609 ANGLE = 25902.9170 DIHED = 37914.2623 1-4 NB = 12714.7268 1-4 EEL = 162993.5942 VDWAALS = 87907.0034 EELEC = -1234013.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 48608.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702975.0929 EKtot = 193683.6041 EPtot = -896658.6970 BOND = 9768.5213 ANGLE = 26303.2049 DIHED = 37953.7954 1-4 NB = 12596.7406 1-4 EEL = 162999.1572 VDWAALS = 87933.3226 EELEC = -1234213.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 48609.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702976.6984 EKtot = 193476.9307 EPtot = -896453.6291 BOND = 9887.1396 ANGLE = 26175.8527 DIHED = 38014.6719 1-4 NB = 12603.7414 1-4 EEL = 162975.5046 VDWAALS = 87756.7048 EELEC = -1233867.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 48610.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702978.0965 EKtot = 193756.1832 EPtot = -896734.2797 BOND = 9851.3117 ANGLE = 26025.9671 DIHED = 37848.6403 1-4 NB = 12639.7988 1-4 EEL = 162994.0565 VDWAALS = 87725.1029 EELEC = -1233819.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 48611.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702975.8316 EKtot = 193743.1209 EPtot = -896718.9525 BOND = 9983.0735 ANGLE = 26014.3304 DIHED = 37954.2265 1-4 NB = 12624.2907 1-4 EEL = 163127.4536 VDWAALS = 87620.3521 EELEC = -1234042.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 48612.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702975.0400 EKtot = 193640.2995 EPtot = -896615.3395 BOND = 9878.2390 ANGLE = 26309.7501 DIHED = 37918.7206 1-4 NB = 12646.1940 1-4 EEL = 163042.6904 VDWAALS = 87509.5070 EELEC = -1233920.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 48613.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702975.4794 EKtot = 193891.1407 EPtot = -896866.6201 BOND = 9991.8742 ANGLE = 26175.5748 DIHED = 37865.9364 1-4 NB = 12584.2269 1-4 EEL = 162679.8549 VDWAALS = 87402.5071 EELEC = -1233566.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 48614.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -702971.4252 EKtot = 193091.7167 EPtot = -896063.1419 BOND = 10005.7563 ANGLE = 26497.3146 DIHED = 37863.0785 1-4 NB = 12609.8463 1-4 EEL = 162942.6883 VDWAALS = 87341.2954 EELEC = -1233323.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 48615.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702974.2495 EKtot = 193671.1622 EPtot = -896645.4117 BOND = 9864.9137 ANGLE = 26080.3860 DIHED = 37816.3389 1-4 NB = 12688.0085 1-4 EEL = 163012.2758 VDWAALS = 88341.7065 EELEC = -1234449.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 48616.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702975.6453 EKtot = 193803.8735 EPtot = -896779.5188 BOND = 9945.5904 ANGLE = 26413.8529 DIHED = 37953.4266 1-4 NB = 12540.9092 1-4 EEL = 162979.1614 VDWAALS = 88624.9740 EELEC = -1235237.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 48617.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702974.4059 EKtot = 194048.6803 EPtot = -897023.0862 BOND = 9808.5846 ANGLE = 26511.5944 DIHED = 38137.9554 1-4 NB = 12597.0180 1-4 EEL = 162965.1963 VDWAALS = 88118.9597 EELEC = -1235162.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 48618.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702977.8433 EKtot = 194021.0944 EPtot = -896998.9377 BOND = 9950.1664 ANGLE = 26252.9974 DIHED = 37912.4339 1-4 NB = 12560.9137 1-4 EEL = 162905.4386 VDWAALS = 88317.4152 EELEC = -1234898.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 48619.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702973.3645 EKtot = 193993.5771 EPtot = -896966.9416 BOND = 9910.7074 ANGLE = 26462.0521 DIHED = 38051.5515 1-4 NB = 12593.0754 1-4 EEL = 162849.0064 VDWAALS = 88801.6870 EELEC = -1235635.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 48620.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702976.8051 EKtot = 193620.8630 EPtot = -896597.6681 BOND = 9882.1109 ANGLE = 26342.2473 DIHED = 37935.4421 1-4 NB = 12670.1181 1-4 EEL = 163027.0932 VDWAALS = 88087.8801 EELEC = -1234542.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 48621.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702973.5788 EKtot = 193545.0601 EPtot = -896518.6389 BOND = 10146.0890 ANGLE = 26084.4109 DIHED = 38042.0181 1-4 NB = 12639.3334 1-4 EEL = 163096.4150 VDWAALS = 87619.8632 EELEC = -1234146.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 48622.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702977.7865 EKtot = 194003.0189 EPtot = -896980.8054 BOND = 10047.7634 ANGLE = 25987.7586 DIHED = 38079.7729 1-4 NB = 12573.0153 1-4 EEL = 162890.8726 VDWAALS = 87349.6307 EELEC = -1233909.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 48623.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702975.5728 EKtot = 193497.5845 EPtot = -896473.1573 BOND = 9949.4229 ANGLE = 26279.0070 DIHED = 37863.9229 1-4 NB = 12672.1633 1-4 EEL = 163075.0767 VDWAALS = 88197.2715 EELEC = -1234510.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 48624.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702973.3637 EKtot = 193633.7462 EPtot = -896607.1098 BOND = 10001.6673 ANGLE = 26272.1809 DIHED = 37974.3312 1-4 NB = 12702.8971 1-4 EEL = 163073.8550 VDWAALS = 87428.8947 EELEC = -1234060.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 48625.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702975.0815 EKtot = 193456.5003 EPtot = -896431.5819 BOND = 9860.1195 ANGLE = 26532.4098 DIHED = 38013.0312 1-4 NB = 12611.2643 1-4 EEL = 162974.3035 VDWAALS = 87611.0660 EELEC = -1234033.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 48626.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702975.6784 EKtot = 194137.2156 EPtot = -897112.8940 BOND = 9871.0544 ANGLE = 26402.6562 DIHED = 37979.7906 1-4 NB = 12671.2125 1-4 EEL = 163187.9416 VDWAALS = 88028.6461 EELEC = -1235254.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 48627.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702977.3391 EKtot = 194230.9063 EPtot = -897208.2454 BOND = 9744.2717 ANGLE = 26245.7451 DIHED = 38070.9465 1-4 NB = 12643.6164 1-4 EEL = 163194.0471 VDWAALS = 88599.4275 EELEC = -1235706.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 48628.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702974.4400 EKtot = 193756.0299 EPtot = -896730.4699 BOND = 10001.2848 ANGLE = 26335.7366 DIHED = 37910.4447 1-4 NB = 12595.0386 1-4 EEL = 163000.0177 VDWAALS = 88427.5351 EELEC = -1235000.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 48629.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702977.9764 EKtot = 194033.5419 EPtot = -897011.5183 BOND = 9977.1722 ANGLE = 26285.4886 DIHED = 38009.0938 1-4 NB = 12563.9671 1-4 EEL = 163037.1535 VDWAALS = 88629.3410 EELEC = -1235513.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 48630.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702981.7860 EKtot = 194010.0333 EPtot = -896991.8193 BOND = 9970.5828 ANGLE = 26355.4461 DIHED = 37907.8827 1-4 NB = 12640.2595 1-4 EEL = 162884.7533 VDWAALS = 88444.3804 EELEC = -1235195.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 48631.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702975.3757 EKtot = 193816.0421 EPtot = -896791.4178 BOND = 10081.0398 ANGLE = 26332.0035 DIHED = 37897.7350 1-4 NB = 12642.5771 1-4 EEL = 163057.1657 VDWAALS = 87954.6090 EELEC = -1234756.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 48632.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702980.2926 EKtot = 193904.6619 EPtot = -896884.9545 BOND = 9922.6630 ANGLE = 26133.3845 DIHED = 38030.9965 1-4 NB = 12703.8843 1-4 EEL = 163183.9659 VDWAALS = 88505.6732 EELEC = -1235365.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 48633.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.2787 EKtot = 193838.9098 EPtot = -896815.1885 BOND = 10137.7486 ANGLE = 26233.7346 DIHED = 38023.4493 1-4 NB = 12600.8105 1-4 EEL = 162946.9193 VDWAALS = 88992.7955 EELEC = -1235750.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 48634.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702977.8130 EKtot = 193771.1454 EPtot = -896748.9583 BOND = 9895.2564 ANGLE = 26229.3405 DIHED = 37894.7999 1-4 NB = 12728.5216 1-4 EEL = 163164.2564 VDWAALS = 88758.2010 EELEC = -1235419.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 48635.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702977.0571 EKtot = 193908.3255 EPtot = -896885.3826 BOND = 9917.0790 ANGLE = 26237.9442 DIHED = 37820.2948 1-4 NB = 12582.9953 1-4 EEL = 163197.0954 VDWAALS = 87889.3371 EELEC = -1234530.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 48636.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702978.8168 EKtot = 193879.1799 EPtot = -896857.9967 BOND = 9885.0827 ANGLE = 26201.8719 DIHED = 37958.9043 1-4 NB = 12611.1853 1-4 EEL = 163085.0044 VDWAALS = 87861.2783 EELEC = -1234461.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 48637.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702979.7853 EKtot = 194119.4651 EPtot = -897099.2504 BOND = 9888.4018 ANGLE = 26025.1762 DIHED = 37975.2263 1-4 NB = 12705.5279 1-4 EEL = 163148.3118 VDWAALS = 88064.1947 EELEC = -1234906.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 48638.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702977.2704 EKtot = 193884.2914 EPtot = -896861.5618 BOND = 10101.3384 ANGLE = 26321.4612 DIHED = 38075.7191 1-4 NB = 12536.8098 1-4 EEL = 163080.7537 VDWAALS = 88272.4431 EELEC = -1235250.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 48639.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702973.7864 EKtot = 193758.3184 EPtot = -896732.1049 BOND = 9922.6664 ANGLE = 26515.2664 DIHED = 37966.7288 1-4 NB = 12683.9495 1-4 EEL = 163000.7372 VDWAALS = 87936.1030 EELEC = -1234757.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 48640.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702976.7220 EKtot = 193375.5591 EPtot = -896352.2811 BOND = 9793.2365 ANGLE = 26210.8245 DIHED = 38047.9670 1-4 NB = 12669.7195 1-4 EEL = 163243.7223 VDWAALS = 87975.9494 EELEC = -1234293.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 48641.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702976.7176 EKtot = 193991.0160 EPtot = -896967.7336 BOND = 9998.7398 ANGLE = 26422.0109 DIHED = 38032.3412 1-4 NB = 12540.5771 1-4 EEL = 162995.0455 VDWAALS = 88232.4888 EELEC = -1235188.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 48642.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702978.4050 EKtot = 193697.5583 EPtot = -896675.9633 BOND = 9873.0632 ANGLE = 26264.7709 DIHED = 38026.3796 1-4 NB = 12669.4936 1-4 EEL = 163187.5073 VDWAALS = 88097.3079 EELEC = -1234794.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 48643.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702974.7064 EKtot = 193410.4885 EPtot = -896385.1949 BOND = 9972.1971 ANGLE = 26510.1824 DIHED = 38067.6429 1-4 NB = 12575.6134 1-4 EEL = 163076.4768 VDWAALS = 88154.4699 EELEC = -1234741.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 48644.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702977.9985 EKtot = 193739.5427 EPtot = -896717.5412 BOND = 9946.2857 ANGLE = 26290.4654 DIHED = 38050.1595 1-4 NB = 12649.6750 1-4 EEL = 163232.9410 VDWAALS = 87529.3201 EELEC = -1234416.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 48645.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702978.3335 EKtot = 193935.5845 EPtot = -896913.9179 BOND = 9918.4618 ANGLE = 26156.7749 DIHED = 38087.0616 1-4 NB = 12692.5193 1-4 EEL = 162975.0882 VDWAALS = 89291.1970 EELEC = -1236035.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 48646.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702976.7462 EKtot = 194233.0355 EPtot = -897209.7818 BOND = 9785.6762 ANGLE = 26597.3016 DIHED = 38022.5387 1-4 NB = 12611.7187 1-4 EEL = 162938.4896 VDWAALS = 87321.8645 EELEC = -1234487.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 48647.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702976.1010 EKtot = 193464.2079 EPtot = -896440.3089 BOND = 10119.8797 ANGLE = 26219.6530 DIHED = 37903.5151 1-4 NB = 12595.2279 1-4 EEL = 163021.5611 VDWAALS = 87149.4270 EELEC = -1233449.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 48648.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -702977.0881 EKtot = 192944.1810 EPtot = -895921.2691 BOND = 9967.2450 ANGLE = 26436.2118 DIHED = 38042.7471 1-4 NB = 12614.8915 1-4 EEL = 162968.8706 VDWAALS = 88527.5990 EELEC = -1234478.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 48649.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702975.0558 EKtot = 193440.6928 EPtot = -896415.7487 BOND = 9988.0249 ANGLE = 26318.3380 DIHED = 37936.7725 1-4 NB = 12731.2398 1-4 EEL = 162976.6603 VDWAALS = 88177.5884 EELEC = -1234544.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 48650.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702975.3769 EKtot = 193713.4540 EPtot = -896688.8309 BOND = 9986.5229 ANGLE = 26180.9336 DIHED = 37907.2824 1-4 NB = 12621.9344 1-4 EEL = 163048.5027 VDWAALS = 88367.3235 EELEC = -1234801.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 48651.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702978.1678 EKtot = 193904.6333 EPtot = -896882.8010 BOND = 9967.7864 ANGLE = 26370.0862 DIHED = 38010.4780 1-4 NB = 12600.4706 1-4 EEL = 163119.7523 VDWAALS = 88369.4677 EELEC = -1235320.8424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 48652.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702976.1196 EKtot = 193735.4340 EPtot = -896711.5536 BOND = 10004.6816 ANGLE = 26178.8995 DIHED = 37944.4981 1-4 NB = 12644.7977 1-4 EEL = 162997.0860 VDWAALS = 87599.5455 EELEC = -1234081.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 48653.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702979.5963 EKtot = 194015.2618 EPtot = -896994.8581 BOND = 9912.9352 ANGLE = 26243.3362 DIHED = 37844.7079 1-4 NB = 12616.8608 1-4 EEL = 163119.2864 VDWAALS = 88198.9369 EELEC = -1234930.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 48654.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702977.7392 EKtot = 193702.9628 EPtot = -896680.7020 BOND = 9912.3834 ANGLE = 26119.8695 DIHED = 37915.8399 1-4 NB = 12601.5331 1-4 EEL = 163016.2285 VDWAALS = 87415.8438 EELEC = -1233662.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 48655.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702974.5676 EKtot = 193962.5632 EPtot = -896937.1308 BOND = 9893.1191 ANGLE = 26064.6668 DIHED = 37884.6721 1-4 NB = 12587.0160 1-4 EEL = 163129.9609 VDWAALS = 88156.4726 EELEC = -1234653.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 48656.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702978.4400 EKtot = 194042.3726 EPtot = -897020.8126 BOND = 9902.2825 ANGLE = 26286.9201 DIHED = 37904.1069 1-4 NB = 12604.7316 1-4 EEL = 163062.7914 VDWAALS = 87719.4333 EELEC = -1234501.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 48657.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702978.8967 EKtot = 193617.1775 EPtot = -896596.0741 BOND = 10014.1406 ANGLE = 26383.6799 DIHED = 37951.3674 1-4 NB = 12582.2154 1-4 EEL = 163011.1338 VDWAALS = 88505.4445 EELEC = -1235044.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 48658.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702980.5156 EKtot = 194308.9404 EPtot = -897289.4560 BOND = 9781.6123 ANGLE = 26219.3138 DIHED = 37874.1965 1-4 NB = 12700.8276 1-4 EEL = 163004.8860 VDWAALS = 87819.7492 EELEC = -1234690.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 48659.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702974.2014 EKtot = 193326.6358 EPtot = -896300.8373 BOND = 9989.5524 ANGLE = 26246.3999 DIHED = 38044.3197 1-4 NB = 12660.2204 1-4 EEL = 163199.2879 VDWAALS = 87727.2296 EELEC = -1234167.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 48660.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702977.0754 EKtot = 193797.5818 EPtot = -896774.6572 BOND = 10036.3194 ANGLE = 26149.9178 DIHED = 37968.2420 1-4 NB = 12633.9739 1-4 EEL = 163103.2916 VDWAALS = 88059.2562 EELEC = -1234725.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 48661.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702975.9197 EKtot = 193925.3825 EPtot = -896901.3022 BOND = 9900.5501 ANGLE = 26465.0355 DIHED = 37902.9109 1-4 NB = 12617.5221 1-4 EEL = 162968.8102 VDWAALS = 88124.3095 EELEC = -1234880.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 48662.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702975.0204 EKtot = 193521.6718 EPtot = -896496.6922 BOND = 9951.2962 ANGLE = 26543.9556 DIHED = 38045.0651 1-4 NB = 12603.0150 1-4 EEL = 163170.9975 VDWAALS = 88277.2036 EELEC = -1235088.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 48663.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702980.6274 EKtot = 193856.5742 EPtot = -896837.2015 BOND = 9919.5507 ANGLE = 26388.3763 DIHED = 37926.4187 1-4 NB = 12672.1970 1-4 EEL = 163105.3797 VDWAALS = 88049.8113 EELEC = -1234898.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 48664.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702976.1990 EKtot = 193896.7041 EPtot = -896872.9031 BOND = 10014.0461 ANGLE = 26470.2038 DIHED = 37849.1130 1-4 NB = 12669.6767 1-4 EEL = 163146.6916 VDWAALS = 88050.5233 EELEC = -1235073.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 48665.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702976.7539 EKtot = 193776.6436 EPtot = -896753.3976 BOND = 9968.3901 ANGLE = 26217.6122 DIHED = 38107.1667 1-4 NB = 12704.7677 1-4 EEL = 162911.0426 VDWAALS = 88261.0870 EELEC = -1234923.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 48666.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702977.7073 EKtot = 194072.5856 EPtot = -897050.2929 BOND = 9908.5590 ANGLE = 26235.2420 DIHED = 38087.3882 1-4 NB = 12652.5862 1-4 EEL = 163150.8812 VDWAALS = 87701.6814 EELEC = -1234786.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 48667.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702978.0216 EKtot = 193780.5499 EPtot = -896758.5715 BOND = 9899.9348 ANGLE = 26430.9662 DIHED = 37926.9660 1-4 NB = 12627.4639 1-4 EEL = 162894.0900 VDWAALS = 88771.6050 EELEC = -1235309.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 48668.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702977.9761 EKtot = 193299.9852 EPtot = -896277.9614 BOND = 10007.6083 ANGLE = 26319.2139 DIHED = 37878.2771 1-4 NB = 12641.3262 1-4 EEL = 162990.2649 VDWAALS = 87926.1431 EELEC = -1234040.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 48669.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702973.7759 EKtot = 193816.3974 EPtot = -896790.1732 BOND = 10063.2478 ANGLE = 26425.9134 DIHED = 37994.5297 1-4 NB = 12615.8091 1-4 EEL = 163157.8776 VDWAALS = 87816.3030 EELEC = -1234863.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 48670.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702973.1470 EKtot = 193779.0019 EPtot = -896752.1489 BOND = 9923.7041 ANGLE = 26278.8385 DIHED = 37818.7499 1-4 NB = 12701.4121 1-4 EEL = 163153.3106 VDWAALS = 89008.7682 EELEC = -1235636.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 48671.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702975.2299 EKtot = 193671.9557 EPtot = -896647.1856 BOND = 10020.2218 ANGLE = 26368.1893 DIHED = 38006.2861 1-4 NB = 12705.0497 1-4 EEL = 162979.0037 VDWAALS = 88802.2275 EELEC = -1235528.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 48672.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702979.6239 EKtot = 194010.5291 EPtot = -896990.1530 BOND = 9945.2578 ANGLE = 26100.7241 DIHED = 38044.2181 1-4 NB = 12646.1421 1-4 EEL = 163260.0048 VDWAALS = 88135.2094 EELEC = -1235121.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 48673.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702974.5370 EKtot = 193715.2358 EPtot = -896689.7729 BOND = 10017.5079 ANGLE = 26321.4674 DIHED = 38025.9461 1-4 NB = 12647.5780 1-4 EEL = 163003.0856 VDWAALS = 87952.8690 EELEC = -1234658.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 48674.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702975.9188 EKtot = 193865.1116 EPtot = -896841.0304 BOND = 9931.8731 ANGLE = 26231.7124 DIHED = 37962.0952 1-4 NB = 12566.7800 1-4 EEL = 163212.7983 VDWAALS = 88212.1742 EELEC = -1234958.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 48675.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702972.4118 EKtot = 193591.6021 EPtot = -896564.0139 BOND = 9900.8815 ANGLE = 26342.1496 DIHED = 37963.9282 1-4 NB = 12553.8456 1-4 EEL = 163032.5936 VDWAALS = 87229.6865 EELEC = -1233587.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 48676.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702977.3586 EKtot = 193446.9953 EPtot = -896424.3539 BOND = 9878.4540 ANGLE = 26314.3372 DIHED = 37989.4750 1-4 NB = 12692.1184 1-4 EEL = 163047.8855 VDWAALS = 88268.8610 EELEC = -1234615.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 48677.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702978.4716 EKtot = 193344.0018 EPtot = -896322.4735 BOND = 9995.9556 ANGLE = 26355.0103 DIHED = 37959.9667 1-4 NB = 12570.0735 1-4 EEL = 162891.9710 VDWAALS = 88211.6747 EELEC = -1234307.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 48678.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702978.7488 EKtot = 194255.0305 EPtot = -897233.7793 BOND = 9860.8260 ANGLE = 26383.9170 DIHED = 37953.3605 1-4 NB = 12532.4372 1-4 EEL = 163099.4933 VDWAALS = 87988.7548 EELEC = -1235052.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 48679.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702973.2476 EKtot = 193412.7560 EPtot = -896386.0036 BOND = 10154.3473 ANGLE = 26251.9510 DIHED = 37830.2735 1-4 NB = 12627.1731 1-4 EEL = 162828.2028 VDWAALS = 88314.1285 EELEC = -1234392.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 48680.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702975.0348 EKtot = 193976.6906 EPtot = -896951.7255 BOND = 9919.3525 ANGLE = 26376.6605 DIHED = 37927.7328 1-4 NB = 12674.2948 1-4 EEL = 163141.6903 VDWAALS = 88379.2932 EELEC = -1235370.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 48681.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702977.2558 EKtot = 193409.5680 EPtot = -896386.8238 BOND = 9945.1822 ANGLE = 26295.0444 DIHED = 37992.0485 1-4 NB = 12703.7221 1-4 EEL = 163203.2537 VDWAALS = 87659.0680 EELEC = -1234185.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 48682.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -702976.7468 EKtot = 193104.8975 EPtot = -896081.6442 BOND = 9941.3864 ANGLE = 26499.4698 DIHED = 37868.4031 1-4 NB = 12628.5260 1-4 EEL = 163176.0715 VDWAALS = 88153.1989 EELEC = -1234348.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 48683.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702973.7138 EKtot = 193580.6734 EPtot = -896554.3872 BOND = 9853.3871 ANGLE = 26267.8682 DIHED = 38007.5749 1-4 NB = 12608.8291 1-4 EEL = 163090.8383 VDWAALS = 88172.9893 EELEC = -1234555.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 48684.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702974.9999 EKtot = 193441.1987 EPtot = -896416.1986 BOND = 10003.8885 ANGLE = 26465.3638 DIHED = 38075.2743 1-4 NB = 12645.4468 1-4 EEL = 163091.9364 VDWAALS = 87577.7856 EELEC = -1234275.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 48685.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702978.4314 EKtot = 193719.8852 EPtot = -896698.3165 BOND = 9831.8657 ANGLE = 26232.4620 DIHED = 37991.2702 1-4 NB = 12651.9375 1-4 EEL = 163099.1262 VDWAALS = 87235.4591 EELEC = -1233740.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 48686.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702977.7170 EKtot = 193795.4494 EPtot = -896773.1664 BOND = 10123.3721 ANGLE = 26283.8023 DIHED = 38052.2442 1-4 NB = 12634.0590 1-4 EEL = 163084.1880 VDWAALS = 88171.2761 EELEC = -1235122.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 48687.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702980.7628 EKtot = 193788.1922 EPtot = -896768.9549 BOND = 9905.4641 ANGLE = 26254.5433 DIHED = 37901.0725 1-4 NB = 12656.7612 1-4 EEL = 163077.0768 VDWAALS = 88127.7936 EELEC = -1234691.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 48688.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702977.8159 EKtot = 193463.0940 EPtot = -896440.9099 BOND = 9898.9891 ANGLE = 26318.9576 DIHED = 38060.0662 1-4 NB = 12642.8571 1-4 EEL = 163127.6644 VDWAALS = 87573.6601 EELEC = -1234063.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 48689.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702981.0791 EKtot = 194143.5413 EPtot = -897124.6204 BOND = 9938.0870 ANGLE = 26171.7759 DIHED = 37930.2758 1-4 NB = 12635.1808 1-4 EEL = 163077.8718 VDWAALS = 87935.8111 EELEC = -1234813.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 48690.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702975.2325 EKtot = 193565.3966 EPtot = -896540.6291 BOND = 9967.4806 ANGLE = 26330.6532 DIHED = 38046.0692 1-4 NB = 12613.3929 1-4 EEL = 163171.8767 VDWAALS = 88140.0738 EELEC = -1234810.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 48691.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702973.0532 EKtot = 193293.9077 EPtot = -896266.9610 BOND = 9987.8219 ANGLE = 26497.4649 DIHED = 38001.2490 1-4 NB = 12609.1013 1-4 EEL = 162962.6829 VDWAALS = 87723.1935 EELEC = -1234048.4744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 48692.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702979.7066 EKtot = 193744.1697 EPtot = -896723.8763 BOND = 10026.0306 ANGLE = 26403.4431 DIHED = 37966.8052 1-4 NB = 12563.5187 1-4 EEL = 162967.5542 VDWAALS = 88487.9626 EELEC = -1235139.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 48693.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702978.8086 EKtot = 193823.6444 EPtot = -896802.4530 BOND = 10067.9061 ANGLE = 26382.7411 DIHED = 37945.4743 1-4 NB = 12660.0791 1-4 EEL = 162906.6548 VDWAALS = 87822.2362 EELEC = -1234587.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 48694.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702981.1760 EKtot = 194141.9380 EPtot = -897123.1140 BOND = 9913.3038 ANGLE = 26326.4487 DIHED = 38012.1305 1-4 NB = 12708.0362 1-4 EEL = 163031.3416 VDWAALS = 87851.3315 EELEC = -1234965.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 48695.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702978.0716 EKtot = 194033.6185 EPtot = -897011.6901 BOND = 10029.9911 ANGLE = 26165.0503 DIHED = 38033.5797 1-4 NB = 12708.2220 1-4 EEL = 163158.3362 VDWAALS = 88357.5794 EELEC = -1235464.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 48696.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702975.1720 EKtot = 193512.1241 EPtot = -896487.2961 BOND = 9964.7356 ANGLE = 26451.1889 DIHED = 37954.4966 1-4 NB = 12631.7342 1-4 EEL = 163106.2539 VDWAALS = 87455.1597 EELEC = -1234050.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 48697.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702973.4573 EKtot = 193757.6995 EPtot = -896731.1568 BOND = 10022.9429 ANGLE = 26351.9752 DIHED = 37887.6720 1-4 NB = 12699.0759 1-4 EEL = 163224.1366 VDWAALS = 87950.3906 EELEC = -1234867.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 48698.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702976.2997 EKtot = 194140.4870 EPtot = -897116.7866 BOND = 9962.3668 ANGLE = 26068.1439 DIHED = 37869.3618 1-4 NB = 12703.4246 1-4 EEL = 163296.4234 VDWAALS = 88267.2789 EELEC = -1235283.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 48699.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702979.1816 EKtot = 193431.6643 EPtot = -896410.8460 BOND = 9911.2467 ANGLE = 26211.2019 DIHED = 38033.2324 1-4 NB = 12620.2843 1-4 EEL = 163068.2664 VDWAALS = 87246.5039 EELEC = -1233501.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 48700.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702977.9787 EKtot = 193842.3012 EPtot = -896820.2799 BOND = 10006.8822 ANGLE = 26654.8361 DIHED = 37924.9411 1-4 NB = 12540.5465 1-4 EEL = 162978.3312 VDWAALS = 88025.2141 EELEC = -1234951.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 48701.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702976.8146 EKtot = 193742.4591 EPtot = -896719.2738 BOND = 9869.4159 ANGLE = 26336.0423 DIHED = 38056.8461 1-4 NB = 12712.0676 1-4 EEL = 163070.7891 VDWAALS = 89018.0782 EELEC = -1235782.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 48702.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702980.5250 EKtot = 193642.7473 EPtot = -896623.2724 BOND = 9868.8163 ANGLE = 26353.2519 DIHED = 38069.2233 1-4 NB = 12659.5366 1-4 EEL = 163143.3561 VDWAALS = 88208.2064 EELEC = -1234925.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 48703.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702973.1059 EKtot = 193933.0775 EPtot = -896906.1834 BOND = 9893.0278 ANGLE = 26506.2537 DIHED = 37925.0568 1-4 NB = 12672.3951 1-4 EEL = 163014.3595 VDWAALS = 88487.2432 EELEC = -1235404.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 48704.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702975.0403 EKtot = 193554.9575 EPtot = -896529.9978 BOND = 9964.4202 ANGLE = 26517.6314 DIHED = 38044.5267 1-4 NB = 12539.9342 1-4 EEL = 163080.1827 VDWAALS = 88717.2162 EELEC = -1235393.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 48705.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702977.9408 EKtot = 193655.0364 EPtot = -896632.9771 BOND = 9987.5616 ANGLE = 26099.5853 DIHED = 37931.0734 1-4 NB = 12661.7365 1-4 EEL = 162981.9922 VDWAALS = 87761.9180 EELEC = -1234056.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 48706.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702974.6557 EKtot = 193225.3921 EPtot = -896200.0478 BOND = 9969.2412 ANGLE = 26469.9931 DIHED = 37973.7309 1-4 NB = 12627.1884 1-4 EEL = 163176.1895 VDWAALS = 87673.7163 EELEC = -1234090.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 48707.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702976.3411 EKtot = 193664.2517 EPtot = -896640.5927 BOND = 9986.7405 ANGLE = 26127.6341 DIHED = 37973.9368 1-4 NB = 12640.1055 1-4 EEL = 163249.5491 VDWAALS = 87300.9058 EELEC = -1233919.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 48708.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702979.6991 EKtot = 193880.8832 EPtot = -896860.5823 BOND = 9822.8607 ANGLE = 26352.2683 DIHED = 37857.8291 1-4 NB = 12616.7465 1-4 EEL = 163175.4984 VDWAALS = 87403.2684 EELEC = -1234089.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 48709.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702979.6445 EKtot = 193728.4291 EPtot = -896708.0736 BOND = 9949.3359 ANGLE = 26359.3772 DIHED = 38013.5057 1-4 NB = 12623.5022 1-4 EEL = 163137.6949 VDWAALS = 87420.7281 EELEC = -1234212.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 48710.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702977.5547 EKtot = 193586.9240 EPtot = -896564.4787 BOND = 9970.4139 ANGLE = 26229.8296 DIHED = 37964.3519 1-4 NB = 12657.3641 1-4 EEL = 163062.4532 VDWAALS = 88371.5745 EELEC = -1234820.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 48711.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702976.6862 EKtot = 193824.2553 EPtot = -896800.9414 BOND = 9948.5799 ANGLE = 26138.2846 DIHED = 37945.7012 1-4 NB = 12689.2988 1-4 EEL = 163303.9593 VDWAALS = 87869.1738 EELEC = -1234695.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 48712.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702976.4886 EKtot = 193527.1984 EPtot = -896503.6870 BOND = 9911.6975 ANGLE = 26123.5343 DIHED = 38044.1222 1-4 NB = 12622.1232 1-4 EEL = 163088.0299 VDWAALS = 87696.5774 EELEC = -1233989.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 48713.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702982.5266 EKtot = 193784.6583 EPtot = -896767.1849 BOND = 9842.3194 ANGLE = 26181.6236 DIHED = 37952.0331 1-4 NB = 12653.0090 1-4 EEL = 163138.6143 VDWAALS = 88004.0665 EELEC = -1234538.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 48714.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702977.5555 EKtot = 194013.9380 EPtot = -896991.4934 BOND = 10049.8974 ANGLE = 26201.4941 DIHED = 38007.3962 1-4 NB = 12646.6777 1-4 EEL = 163009.3065 VDWAALS = 87910.3440 EELEC = -1234816.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 48715.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702978.6199 EKtot = 194121.2192 EPtot = -897099.8391 BOND = 10078.8067 ANGLE = 26160.7087 DIHED = 37931.7033 1-4 NB = 12661.9262 1-4 EEL = 163049.9505 VDWAALS = 88472.4482 EELEC = -1235455.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 48716.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702976.1407 EKtot = 193669.6324 EPtot = -896645.7731 BOND = 9990.3347 ANGLE = 26282.7772 DIHED = 37943.3416 1-4 NB = 12626.5536 1-4 EEL = 163018.2339 VDWAALS = 87667.2315 EELEC = -1234174.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 48717.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702977.6283 EKtot = 193782.8148 EPtot = -896760.4431 BOND = 9985.6457 ANGLE = 26340.8620 DIHED = 37982.8197 1-4 NB = 12633.3799 1-4 EEL = 163105.6483 VDWAALS = 88290.5350 EELEC = -1235099.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 48718.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702979.5776 EKtot = 194009.1644 EPtot = -896988.7420 BOND = 9833.5750 ANGLE = 26324.1529 DIHED = 37961.4016 1-4 NB = 12564.0978 1-4 EEL = 163022.2954 VDWAALS = 87785.0966 EELEC = -1234479.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 48719.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702977.7799 EKtot = 193540.9882 EPtot = -896518.7681 BOND = 9979.7778 ANGLE = 26487.1287 DIHED = 37959.5041 1-4 NB = 12651.5264 1-4 EEL = 162838.0419 VDWAALS = 87538.5777 EELEC = -1233973.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 48720.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702978.4245 EKtot = 194141.8221 EPtot = -897120.2467 BOND = 9936.9922 ANGLE = 26331.3317 DIHED = 37956.5935 1-4 NB = 12632.9543 1-4 EEL = 162992.8737 VDWAALS = 88045.6779 EELEC = -1235016.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 48721.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702977.5375 EKtot = 193457.0847 EPtot = -896434.6222 BOND = 10009.4647 ANGLE = 26524.2633 DIHED = 37996.8406 1-4 NB = 12677.9378 1-4 EEL = 162915.4516 VDWAALS = 87401.9828 EELEC = -1233960.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 48722.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702981.7236 EKtot = 193778.0258 EPtot = -896759.7493 BOND = 9890.8867 ANGLE = 26364.2654 DIHED = 38084.6643 1-4 NB = 12611.5168 1-4 EEL = 163035.1243 VDWAALS = 88145.0948 EELEC = -1234891.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 48723.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702978.2359 EKtot = 193956.0848 EPtot = -896934.3207 BOND = 9873.2348 ANGLE = 26533.4471 DIHED = 37957.0592 1-4 NB = 12677.9707 1-4 EEL = 162994.0808 VDWAALS = 87944.3633 EELEC = -1234914.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 48724.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702976.9136 EKtot = 193561.4786 EPtot = -896538.3922 BOND = 10033.3349 ANGLE = 26570.0530 DIHED = 38064.3815 1-4 NB = 12491.5002 1-4 EEL = 162827.1443 VDWAALS = 88202.3886 EELEC = -1234727.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 48725.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702977.6095 EKtot = 193230.0906 EPtot = -896207.7001 BOND = 10089.8793 ANGLE = 26330.9981 DIHED = 37958.3540 1-4 NB = 12589.9977 1-4 EEL = 163011.4469 VDWAALS = 88021.5226 EELEC = -1234209.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 48726.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702975.4578 EKtot = 193111.4902 EPtot = -896086.9480 BOND = 9956.5378 ANGLE = 26341.8864 DIHED = 37929.3273 1-4 NB = 12679.7478 1-4 EEL = 163173.0110 VDWAALS = 88770.5880 EELEC = -1234938.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 48727.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702975.3621 EKtot = 193740.4161 EPtot = -896715.7783 BOND = 9844.3104 ANGLE = 26389.7554 DIHED = 37876.3156 1-4 NB = 12656.0845 1-4 EEL = 162983.0005 VDWAALS = 87784.0285 EELEC = -1234249.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 48728.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702978.8420 EKtot = 193808.6725 EPtot = -896787.5144 BOND = 9965.5195 ANGLE = 26154.7206 DIHED = 37944.6683 1-4 NB = 12624.1614 1-4 EEL = 163089.9492 VDWAALS = 88143.2214 EELEC = -1234709.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 48729.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702980.3350 EKtot = 193690.3149 EPtot = -896670.6499 BOND = 9874.5208 ANGLE = 26276.3272 DIHED = 38022.6024 1-4 NB = 12640.7245 1-4 EEL = 163039.6870 VDWAALS = 88349.8512 EELEC = -1234874.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 48730.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702978.2020 EKtot = 193992.9934 EPtot = -896971.1954 BOND = 9997.7415 ANGLE = 26227.5688 DIHED = 37873.1957 1-4 NB = 12570.8294 1-4 EEL = 163121.0495 VDWAALS = 88684.6534 EELEC = -1235446.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 48731.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702979.7835 EKtot = 193498.1908 EPtot = -896477.9744 BOND = 9935.6895 ANGLE = 26202.8147 DIHED = 37901.9735 1-4 NB = 12578.6376 1-4 EEL = 163130.4813 VDWAALS = 87904.3531 EELEC = -1234131.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 48732.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702977.7596 EKtot = 193942.0329 EPtot = -896919.7925 BOND = 9981.6683 ANGLE = 26290.5537 DIHED = 37901.8257 1-4 NB = 12632.5564 1-4 EEL = 163236.0529 VDWAALS = 88666.0623 EELEC = -1235628.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 48733.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702983.6194 EKtot = 194082.4706 EPtot = -897066.0899 BOND = 9854.2705 ANGLE = 26173.4250 DIHED = 38065.8879 1-4 NB = 12618.9000 1-4 EEL = 163231.5539 VDWAALS = 87715.2531 EELEC = -1234725.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 48734.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702977.2394 EKtot = 194245.7743 EPtot = -897223.0137 BOND = 9792.2599 ANGLE = 26155.5727 DIHED = 38153.3379 1-4 NB = 12686.5104 1-4 EEL = 163207.0936 VDWAALS = 89019.8015 EELEC = -1236237.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 48735.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702976.3642 EKtot = 193498.0180 EPtot = -896474.3822 BOND = 9983.6097 ANGLE = 26384.5067 DIHED = 38038.0965 1-4 NB = 12657.6920 1-4 EEL = 163054.3941 VDWAALS = 88112.9190 EELEC = -1234705.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 48736.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702978.2693 EKtot = 193729.4370 EPtot = -896707.7063 BOND = 9988.8120 ANGLE = 26338.8896 DIHED = 38068.7559 1-4 NB = 12576.9107 1-4 EEL = 163102.7880 VDWAALS = 88610.0545 EELEC = -1235393.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 48737.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702977.7882 EKtot = 193981.4279 EPtot = -896959.2161 BOND = 9936.8213 ANGLE = 26232.6460 DIHED = 37924.0048 1-4 NB = 12607.1815 1-4 EEL = 162936.0951 VDWAALS = 87627.1288 EELEC = -1234223.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 48738.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702977.7414 EKtot = 193839.3317 EPtot = -896817.0732 BOND = 9881.4901 ANGLE = 26375.6437 DIHED = 37977.0854 1-4 NB = 12587.7626 1-4 EEL = 163177.8644 VDWAALS = 88185.1447 EELEC = -1235002.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 48739.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.2827 EKtot = 193840.1498 EPtot = -896816.4325 BOND = 9918.1922 ANGLE = 26351.3038 DIHED = 37896.1654 1-4 NB = 12575.5863 1-4 EEL = 162980.4245 VDWAALS = 88239.7070 EELEC = -1234777.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 48740.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702976.1098 EKtot = 193889.3711 EPtot = -896865.4810 BOND = 9933.9004 ANGLE = 26227.5611 DIHED = 38039.5941 1-4 NB = 12626.1545 1-4 EEL = 163260.7662 VDWAALS = 87561.2537 EELEC = -1234514.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 48741.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702974.4449 EKtot = 193683.9065 EPtot = -896658.3514 BOND = 9943.6993 ANGLE = 26562.1543 DIHED = 37968.8200 1-4 NB = 12532.2640 1-4 EEL = 163023.4587 VDWAALS = 88451.5517 EELEC = -1235140.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 48742.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702979.8050 EKtot = 193401.7852 EPtot = -896381.5902 BOND = 10024.0833 ANGLE = 26294.7885 DIHED = 37941.4114 1-4 NB = 12616.9829 1-4 EEL = 162988.4256 VDWAALS = 88761.8072 EELEC = -1235009.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 48743.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702975.3237 EKtot = 193759.9813 EPtot = -896735.3050 BOND = 9983.0994 ANGLE = 26295.0793 DIHED = 38032.7644 1-4 NB = 12601.9142 1-4 EEL = 163057.7692 VDWAALS = 88649.8915 EELEC = -1235355.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 48744.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702976.8970 EKtot = 193762.2217 EPtot = -896739.1188 BOND = 9874.4951 ANGLE = 26491.5690 DIHED = 37987.4192 1-4 NB = 12641.7156 1-4 EEL = 163033.9123 VDWAALS = 88150.5784 EELEC = -1234918.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 48745.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702979.6903 EKtot = 193642.5549 EPtot = -896622.2452 BOND = 9984.5303 ANGLE = 26301.7656 DIHED = 38007.7906 1-4 NB = 12586.7796 1-4 EEL = 163057.8279 VDWAALS = 87835.0013 EELEC = -1234395.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 48746.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702974.9878 EKtot = 193395.9057 EPtot = -896370.8934 BOND = 9958.6107 ANGLE = 26478.9502 DIHED = 37913.1963 1-4 NB = 12545.6350 1-4 EEL = 163183.0917 VDWAALS = 87405.1586 EELEC = -1233855.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 48747.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702975.7965 EKtot = 193575.8375 EPtot = -896551.6340 BOND = 9961.5129 ANGLE = 26243.2324 DIHED = 37928.4364 1-4 NB = 12578.3816 1-4 EEL = 163203.9212 VDWAALS = 88579.3607 EELEC = -1235046.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 48748.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702977.5292 EKtot = 193888.5335 EPtot = -896866.0627 BOND = 9953.7083 ANGLE = 26373.1075 DIHED = 37967.5764 1-4 NB = 12610.0392 1-4 EEL = 162878.9596 VDWAALS = 87960.5327 EELEC = -1234609.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 48749.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702974.9852 EKtot = 193522.8444 EPtot = -896497.8296 BOND = 9959.0860 ANGLE = 26294.3012 DIHED = 37922.1549 1-4 NB = 12618.5104 1-4 EEL = 163167.2442 VDWAALS = 88165.2981 EELEC = -1234624.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 48750.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702976.4859 EKtot = 193923.8629 EPtot = -896900.3488 BOND = 9860.2842 ANGLE = 26526.6511 DIHED = 37852.6772 1-4 NB = 12643.0136 1-4 EEL = 162941.8454 VDWAALS = 87531.1700 EELEC = -1234255.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 48751.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702976.3357 EKtot = 193769.2737 EPtot = -896745.6094 BOND = 9836.0183 ANGLE = 26261.8348 DIHED = 38045.6540 1-4 NB = 12663.0598 1-4 EEL = 163057.9678 VDWAALS = 87932.1156 EELEC = -1234542.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 48752.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702971.5437 EKtot = 193699.4129 EPtot = -896670.9566 BOND = 9951.1987 ANGLE = 26365.9938 DIHED = 38020.6826 1-4 NB = 12582.8297 1-4 EEL = 162948.8035 VDWAALS = 87894.7571 EELEC = -1234435.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 48753.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702974.0294 EKtot = 193425.6023 EPtot = -896399.6317 BOND = 10023.7376 ANGLE = 26293.9592 DIHED = 37967.0200 1-4 NB = 12576.2633 1-4 EEL = 163215.9866 VDWAALS = 88933.4898 EELEC = -1235410.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 48754.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702974.5595 EKtot = 193756.8865 EPtot = -896731.4460 BOND = 9872.8846 ANGLE = 26141.1645 DIHED = 37950.0368 1-4 NB = 12670.9442 1-4 EEL = 163117.3510 VDWAALS = 88477.3973 EELEC = -1234961.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 48755.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702972.3396 EKtot = 193581.6242 EPtot = -896553.9638 BOND = 10020.2835 ANGLE = 26296.3455 DIHED = 37988.4944 1-4 NB = 12651.0291 1-4 EEL = 163112.2323 VDWAALS = 87931.8148 EELEC = -1234554.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 48756.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702974.6725 EKtot = 193723.2316 EPtot = -896697.9041 BOND = 9929.4716 ANGLE = 26107.4067 DIHED = 37897.8750 1-4 NB = 12622.3967 1-4 EEL = 163294.9099 VDWAALS = 87754.1381 EELEC = -1234304.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 48757.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702976.9550 EKtot = 193418.0953 EPtot = -896395.0503 BOND = 9815.2487 ANGLE = 26187.6122 DIHED = 37935.4437 1-4 NB = 12640.1483 1-4 EEL = 163024.2277 VDWAALS = 86855.1419 EELEC = -1232852.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 48758.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -702972.6600 EKtot = 193147.3731 EPtot = -896120.0331 BOND = 9784.1388 ANGLE = 26568.2708 DIHED = 37969.2080 1-4 NB = 12654.0088 1-4 EEL = 162969.7980 VDWAALS = 86841.0004 EELEC = -1232906.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 48759.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702975.5940 EKtot = 193719.9736 EPtot = -896695.5676 BOND = 9802.6259 ANGLE = 26112.9673 DIHED = 37926.0062 1-4 NB = 12611.1907 1-4 EEL = 163337.5802 VDWAALS = 87715.8104 EELEC = -1234201.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 48760.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702978.5167 EKtot = 194094.8173 EPtot = -897073.3340 BOND = 9916.4011 ANGLE = 26239.3894 DIHED = 37974.3641 1-4 NB = 12613.9538 1-4 EEL = 163079.3941 VDWAALS = 88279.8397 EELEC = -1235176.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 48761.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702975.0754 EKtot = 193344.6707 EPtot = -896319.7461 BOND = 10050.1644 ANGLE = 26399.5009 DIHED = 37914.0968 1-4 NB = 12646.0792 1-4 EEL = 162961.4028 VDWAALS = 88054.1508 EELEC = -1234345.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 48762.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702976.0958 EKtot = 193873.9750 EPtot = -896850.0708 BOND = 10018.7605 ANGLE = 26074.9396 DIHED = 38046.2395 1-4 NB = 12577.6122 1-4 EEL = 163018.4516 VDWAALS = 87481.6109 EELEC = -1234067.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 48763.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702974.3241 EKtot = 193818.7329 EPtot = -896793.0570 BOND = 9879.7780 ANGLE = 26192.8767 DIHED = 37920.7374 1-4 NB = 12671.0585 1-4 EEL = 163393.4007 VDWAALS = 88485.3481 EELEC = -1235336.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 48764.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702977.8918 EKtot = 193630.5800 EPtot = -896608.4718 BOND = 9800.4910 ANGLE = 26382.7118 DIHED = 37992.8465 1-4 NB = 12604.8662 1-4 EEL = 162876.9407 VDWAALS = 88963.1465 EELEC = -1235229.4744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 48765.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702974.8749 EKtot = 193767.9629 EPtot = -896742.8378 BOND = 9876.4125 ANGLE = 26379.7392 DIHED = 38016.2324 1-4 NB = 12598.0980 1-4 EEL = 162982.2406 VDWAALS = 88001.4558 EELEC = -1234597.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 48766.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702975.0831 EKtot = 193723.1517 EPtot = -896698.2347 BOND = 9891.7370 ANGLE = 26286.0703 DIHED = 37964.2809 1-4 NB = 12612.2110 1-4 EEL = 163082.3178 VDWAALS = 87883.7363 EELEC = -1234418.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 48767.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702974.2239 EKtot = 193420.9626 EPtot = -896395.1865 BOND = 9976.1977 ANGLE = 26514.5759 DIHED = 38070.9355 1-4 NB = 12627.0855 1-4 EEL = 163035.5185 VDWAALS = 88075.1626 EELEC = -1234694.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 48768.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702975.8075 EKtot = 194072.9227 EPtot = -897048.7302 BOND = 9924.4795 ANGLE = 26325.7906 DIHED = 37948.0919 1-4 NB = 12682.2206 1-4 EEL = 162919.1383 VDWAALS = 88439.4126 EELEC = -1235287.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 48769.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702973.2715 EKtot = 193202.9054 EPtot = -896176.1769 BOND = 9910.9012 ANGLE = 26435.0635 DIHED = 37978.2805 1-4 NB = 12480.0851 1-4 EEL = 163007.6674 VDWAALS = 87746.9538 EELEC = -1233735.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 48770.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702972.7043 EKtot = 193512.4028 EPtot = -896485.1071 BOND = 9945.4868 ANGLE = 26266.9585 DIHED = 38015.1357 1-4 NB = 12611.6902 1-4 EEL = 163018.2680 VDWAALS = 89022.0287 EELEC = -1235364.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 48771.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702977.0562 EKtot = 193291.7217 EPtot = -896268.7779 BOND = 9961.9973 ANGLE = 26262.5448 DIHED = 37878.3013 1-4 NB = 12574.1459 1-4 EEL = 162970.5883 VDWAALS = 87876.8704 EELEC = -1233793.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 48772.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702974.8087 EKtot = 193424.1614 EPtot = -896398.9702 BOND = 9943.1224 ANGLE = 26269.4590 DIHED = 38006.2741 1-4 NB = 12616.4880 1-4 EEL = 163271.2616 VDWAALS = 88486.5441 EELEC = -1234992.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 48773.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702977.9009 EKtot = 193691.4629 EPtot = -896669.3638 BOND = 9978.8826 ANGLE = 26226.1755 DIHED = 37993.9901 1-4 NB = 12715.3983 1-4 EEL = 163081.8449 VDWAALS = 88624.0107 EELEC = -1235289.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 48774.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702978.1755 EKtot = 193817.5563 EPtot = -896795.7318 BOND = 9987.1264 ANGLE = 26121.8547 DIHED = 37944.9258 1-4 NB = 12672.5318 1-4 EEL = 163290.7630 VDWAALS = 87763.5155 EELEC = -1234576.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 48775.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702975.5829 EKtot = 193478.1083 EPtot = -896453.6913 BOND = 9973.2906 ANGLE = 26164.4627 DIHED = 38062.6732 1-4 NB = 12604.2529 1-4 EEL = 163012.6060 VDWAALS = 88249.2220 EELEC = -1234520.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 48776.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702976.9497 EKtot = 194159.6346 EPtot = -897136.5843 BOND = 10053.8213 ANGLE = 26148.6348 DIHED = 38077.5218 1-4 NB = 12576.7992 1-4 EEL = 163110.5259 VDWAALS = 87274.3535 EELEC = -1234378.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 48777.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702974.5161 EKtot = 193906.4678 EPtot = -896880.9839 BOND = 9964.9605 ANGLE = 26368.1188 DIHED = 37896.5043 1-4 NB = 12583.5433 1-4 EEL = 162942.7617 VDWAALS = 88509.8696 EELEC = -1235146.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 48778.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702977.5482 EKtot = 193881.4646 EPtot = -896859.0127 BOND = 9948.1035 ANGLE = 26355.3176 DIHED = 38026.2419 1-4 NB = 12588.7187 1-4 EEL = 163094.9984 VDWAALS = 87469.2815 EELEC = -1234341.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 48779.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702976.5984 EKtot = 193744.4452 EPtot = -896721.0435 BOND = 9915.5974 ANGLE = 26476.0182 DIHED = 38011.6123 1-4 NB = 12615.3027 1-4 EEL = 163175.5056 VDWAALS = 87745.5008 EELEC = -1234660.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 48780.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702972.9782 EKtot = 193541.5829 EPtot = -896514.5610 BOND = 10133.4556 ANGLE = 26348.4144 DIHED = 38019.2991 1-4 NB = 12583.6712 1-4 EEL = 163176.3823 VDWAALS = 88468.5932 EELEC = -1235244.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 48781.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702980.1337 EKtot = 193934.0663 EPtot = -896914.2001 BOND = 10011.1073 ANGLE = 26114.1957 DIHED = 38113.0130 1-4 NB = 12627.0867 1-4 EEL = 162992.1234 VDWAALS = 87284.8366 EELEC = -1234056.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 48782.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702974.2730 EKtot = 193616.0481 EPtot = -896590.3211 BOND = 9897.5526 ANGLE = 26417.2774 DIHED = 37993.1165 1-4 NB = 12613.0453 1-4 EEL = 162967.4682 VDWAALS = 87740.9923 EELEC = -1234219.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 48783.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702975.7172 EKtot = 194219.4121 EPtot = -897195.1293 BOND = 9848.9152 ANGLE = 26181.0186 DIHED = 37877.4620 1-4 NB = 12622.3197 1-4 EEL = 163438.2133 VDWAALS = 88204.2338 EELEC = -1235367.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 48784.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702980.4514 EKtot = 194111.5290 EPtot = -897091.9804 BOND = 10015.1428 ANGLE = 26283.4066 DIHED = 38031.2155 1-4 NB = 12588.0397 1-4 EEL = 162882.9441 VDWAALS = 87860.8220 EELEC = -1234753.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 48785.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702978.6526 EKtot = 193929.6806 EPtot = -896908.3332 BOND = 9929.0652 ANGLE = 26389.7655 DIHED = 37883.5327 1-4 NB = 12619.9974 1-4 EEL = 163052.4864 VDWAALS = 88223.4499 EELEC = -1235006.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 48786.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702977.1205 EKtot = 193959.5296 EPtot = -896936.6501 BOND = 10014.3190 ANGLE = 26202.1979 DIHED = 37948.9507 1-4 NB = 12657.7146 1-4 EEL = 163064.9825 VDWAALS = 88604.2557 EELEC = -1235429.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 48787.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702974.4450 EKtot = 193468.1502 EPtot = -896442.5952 BOND = 10041.5551 ANGLE = 26504.7437 DIHED = 37922.9557 1-4 NB = 12613.3572 1-4 EEL = 162984.2704 VDWAALS = 87898.1396 EELEC = -1234407.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 48788.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702973.6458 EKtot = 193844.8975 EPtot = -896818.5433 BOND = 10034.3265 ANGLE = 26437.4973 DIHED = 37986.6214 1-4 NB = 12691.6433 1-4 EEL = 163001.9680 VDWAALS = 88060.0704 EELEC = -1235030.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 48789.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702979.3233 EKtot = 193543.9304 EPtot = -896523.2538 BOND = 9898.7161 ANGLE = 26239.3846 DIHED = 37973.9503 1-4 NB = 12693.9897 1-4 EEL = 163161.4780 VDWAALS = 88722.8632 EELEC = -1235213.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 48790.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702969.5718 EKtot = 193496.4989 EPtot = -896466.0708 BOND = 9989.1931 ANGLE = 26407.6747 DIHED = 37943.1799 1-4 NB = 12599.7909 1-4 EEL = 163099.8078 VDWAALS = 88695.3235 EELEC = -1235201.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 48791.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702977.1601 EKtot = 193636.6652 EPtot = -896613.8252 BOND = 9854.4756 ANGLE = 26369.0881 DIHED = 38045.8307 1-4 NB = 12666.0693 1-4 EEL = 163015.0013 VDWAALS = 87957.3203 EELEC = -1234521.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 48792.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702977.9821 EKtot = 193282.4471 EPtot = -896260.4292 BOND = 9940.4648 ANGLE = 26208.6422 DIHED = 37974.4559 1-4 NB = 12612.7696 1-4 EEL = 163181.4966 VDWAALS = 88360.5684 EELEC = -1234538.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 48793.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702979.3259 EKtot = 193961.1558 EPtot = -896940.4817 BOND = 9846.6056 ANGLE = 26202.5518 DIHED = 37995.3952 1-4 NB = 12676.6847 1-4 EEL = 163001.9470 VDWAALS = 88305.0270 EELEC = -1234968.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 48794.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702974.3099 EKtot = 194040.9760 EPtot = -897015.2858 BOND = 9900.9056 ANGLE = 26289.5211 DIHED = 37938.7194 1-4 NB = 12659.7178 1-4 EEL = 163020.5040 VDWAALS = 88271.7472 EELEC = -1235096.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 48795.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702973.6344 EKtot = 193502.2374 EPtot = -896475.8717 BOND = 9984.3018 ANGLE = 26279.7513 DIHED = 38033.1294 1-4 NB = 12529.3384 1-4 EEL = 163163.4320 VDWAALS = 88102.5819 EELEC = -1234568.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 48796.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702973.3612 EKtot = 193879.2988 EPtot = -896852.6600 BOND = 10052.4732 ANGLE = 26269.2535 DIHED = 37942.9959 1-4 NB = 12662.4146 1-4 EEL = 163087.3861 VDWAALS = 88329.2528 EELEC = -1235196.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 48797.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702972.5086 EKtot = 193890.0883 EPtot = -896862.5969 BOND = 9983.0316 ANGLE = 26517.6671 DIHED = 37910.4303 1-4 NB = 12603.0955 1-4 EEL = 162880.2881 VDWAALS = 87552.1184 EELEC = -1234309.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 48798.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702969.3958 EKtot = 193776.5136 EPtot = -896745.9094 BOND = 10090.3623 ANGLE = 26288.3214 DIHED = 37916.5199 1-4 NB = 12511.3731 1-4 EEL = 163162.3964 VDWAALS = 87668.4874 EELEC = -1234383.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 48799.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702973.5345 EKtot = 193710.4128 EPtot = -896683.9473 BOND = 9958.8572 ANGLE = 26190.6004 DIHED = 37985.9881 1-4 NB = 12622.1253 1-4 EEL = 162998.7997 VDWAALS = 88031.7902 EELEC = -1234472.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 48800.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702977.3761 EKtot = 193603.6620 EPtot = -896581.0381 BOND = 10039.0186 ANGLE = 26309.2226 DIHED = 37975.6281 1-4 NB = 12633.8040 1-4 EEL = 163078.6787 VDWAALS = 88033.1148 EELEC = -1234650.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 48801.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702970.3253 EKtot = 193248.1492 EPtot = -896218.4745 BOND = 10006.5206 ANGLE = 26254.7044 DIHED = 37987.0806 1-4 NB = 12574.4417 1-4 EEL = 163086.7312 VDWAALS = 88382.1351 EELEC = -1234510.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 48802.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702974.8707 EKtot = 193539.9705 EPtot = -896514.8412 BOND = 9931.6411 ANGLE = 26273.6451 DIHED = 37908.4396 1-4 NB = 12602.0799 1-4 EEL = 163004.8400 VDWAALS = 88152.0626 EELEC = -1234387.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 48803.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702974.6963 EKtot = 193829.0454 EPtot = -896803.7417 BOND = 9997.7779 ANGLE = 26135.1155 DIHED = 37982.0832 1-4 NB = 12606.4724 1-4 EEL = 162980.1071 VDWAALS = 88602.0188 EELEC = -1235107.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 48804.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702973.4350 EKtot = 193385.9136 EPtot = -896359.3486 BOND = 9867.8776 ANGLE = 26227.6610 DIHED = 38010.7874 1-4 NB = 12669.3419 1-4 EEL = 163122.3098 VDWAALS = 88463.2879 EELEC = -1234720.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 48805.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702977.8828 EKtot = 193630.7246 EPtot = -896608.6074 BOND = 9995.9621 ANGLE = 26155.0850 DIHED = 37969.5859 1-4 NB = 12612.5517 1-4 EEL = 163086.4230 VDWAALS = 88560.5873 EELEC = -1234988.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 48806.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702974.9610 EKtot = 193972.9410 EPtot = -896947.9020 BOND = 9953.3094 ANGLE = 26278.6585 DIHED = 37966.1941 1-4 NB = 12582.7184 1-4 EEL = 162976.9283 VDWAALS = 87481.1623 EELEC = -1234186.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 48807.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702976.3074 EKtot = 194027.5432 EPtot = -897003.8506 BOND = 9874.8366 ANGLE = 26320.2175 DIHED = 37892.9642 1-4 NB = 12607.3706 1-4 EEL = 163259.7890 VDWAALS = 87929.0285 EELEC = -1234888.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 48808.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702973.5736 EKtot = 193727.9723 EPtot = -896701.5459 BOND = 9860.5769 ANGLE = 26252.0261 DIHED = 37906.4674 1-4 NB = 12685.5148 1-4 EEL = 163103.9194 VDWAALS = 88236.7199 EELEC = -1234746.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 48809.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702977.9962 EKtot = 193800.9303 EPtot = -896778.9265 BOND = 9893.5930 ANGLE = 26314.1752 DIHED = 37847.2323 1-4 NB = 12749.7540 1-4 EEL = 163296.6416 VDWAALS = 87911.5447 EELEC = -1234791.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 48810.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702973.8543 EKtot = 193457.2295 EPtot = -896431.0838 BOND = 9859.2688 ANGLE = 26510.4630 DIHED = 38006.5120 1-4 NB = 12602.7357 1-4 EEL = 163054.8217 VDWAALS = 88643.1694 EELEC = -1235108.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 48811.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702973.6249 EKtot = 193627.6176 EPtot = -896601.2424 BOND = 9908.5192 ANGLE = 26343.1788 DIHED = 37901.8897 1-4 NB = 12587.6849 1-4 EEL = 163205.0508 VDWAALS = 88233.3349 EELEC = -1234780.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 48812.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -702973.1854 EKtot = 193194.8382 EPtot = -896168.0236 BOND = 9954.3852 ANGLE = 26403.6541 DIHED = 37891.8136 1-4 NB = 12610.0810 1-4 EEL = 163219.0732 VDWAALS = 87866.2587 EELEC = -1234113.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 48813.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702973.2814 EKtot = 193659.9008 EPtot = -896633.1821 BOND = 9988.9319 ANGLE = 26192.2544 DIHED = 37948.5561 1-4 NB = 12665.4513 1-4 EEL = 163276.0756 VDWAALS = 87977.3874 EELEC = -1234681.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 48814.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702976.5361 EKtot = 193666.6939 EPtot = -896643.2300 BOND = 9858.9314 ANGLE = 26246.8059 DIHED = 37929.5031 1-4 NB = 12677.0484 1-4 EEL = 162999.7211 VDWAALS = 87938.2438 EELEC = -1234293.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 48815.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702976.7535 EKtot = 193974.0640 EPtot = -896950.8175 BOND = 9882.5631 ANGLE = 26142.2630 DIHED = 37975.3501 1-4 NB = 12652.4603 1-4 EEL = 163081.8108 VDWAALS = 87908.3092 EELEC = -1234593.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 48816.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702979.8675 EKtot = 193555.7539 EPtot = -896535.6214 BOND = 9861.1968 ANGLE = 26121.5674 DIHED = 37991.0395 1-4 NB = 12719.1058 1-4 EEL = 163050.5558 VDWAALS = 87744.4947 EELEC = -1234023.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 48817.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702975.2658 EKtot = 193456.2011 EPtot = -896431.4669 BOND = 9871.4971 ANGLE = 26176.1455 DIHED = 37931.0451 1-4 NB = 12670.1968 1-4 EEL = 163162.8071 VDWAALS = 88109.5559 EELEC = -1234352.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 48818.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -702974.8783 EKtot = 193185.9649 EPtot = -896160.8432 BOND = 9896.4055 ANGLE = 26332.1425 DIHED = 38029.8232 1-4 NB = 12664.2793 1-4 EEL = 162908.4843 VDWAALS = 88374.7325 EELEC = -1234366.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 48819.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702975.5158 EKtot = 193988.9352 EPtot = -896964.4510 BOND = 9915.5974 ANGLE = 26382.7350 DIHED = 38026.5674 1-4 NB = 12666.3920 1-4 EEL = 163141.0540 VDWAALS = 88182.7934 EELEC = -1235279.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 48820.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702972.1682 EKtot = 193688.0963 EPtot = -896660.2645 BOND = 10014.9322 ANGLE = 26379.0351 DIHED = 37946.6921 1-4 NB = 12659.4800 1-4 EEL = 163107.4545 VDWAALS = 88399.4757 EELEC = -1235167.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 48821.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702977.1141 EKtot = 193446.8500 EPtot = -896423.9641 BOND = 9897.3698 ANGLE = 26247.5056 DIHED = 37894.5973 1-4 NB = 12619.1932 1-4 EEL = 163339.4796 VDWAALS = 87948.6884 EELEC = -1234370.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 48822.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702974.0410 EKtot = 193270.7869 EPtot = -896244.8279 BOND = 9803.3365 ANGLE = 26373.7547 DIHED = 38046.9152 1-4 NB = 12638.9866 1-4 EEL = 163001.6172 VDWAALS = 87803.4564 EELEC = -1233912.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 48823.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702975.2869 EKtot = 193807.1775 EPtot = -896782.4644 BOND = 9908.7765 ANGLE = 26475.2564 DIHED = 37972.0399 1-4 NB = 12665.2930 1-4 EEL = 163175.6955 VDWAALS = 88463.1384 EELEC = -1235442.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 48824.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702979.7056 EKtot = 194061.6754 EPtot = -897041.3810 BOND = 10050.1364 ANGLE = 26183.9538 DIHED = 37930.4659 1-4 NB = 12612.3714 1-4 EEL = 163061.8624 VDWAALS = 88167.1885 EELEC = -1235047.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 48825.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702980.0823 EKtot = 193514.4969 EPtot = -896494.5793 BOND = 9946.7059 ANGLE = 26185.9149 DIHED = 38098.7017 1-4 NB = 12583.6729 1-4 EEL = 163082.1713 VDWAALS = 87905.9277 EELEC = -1234297.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 48826.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702977.8495 EKtot = 193867.4227 EPtot = -896845.2722 BOND = 9917.0310 ANGLE = 26254.0964 DIHED = 38015.9063 1-4 NB = 12637.4671 1-4 EEL = 163114.4015 VDWAALS = 88179.1424 EELEC = -1234963.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 48827.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702981.1982 EKtot = 193973.0198 EPtot = -896954.2180 BOND = 9995.7273 ANGLE = 26340.5180 DIHED = 37923.8929 1-4 NB = 12622.0031 1-4 EEL = 162867.9780 VDWAALS = 88222.0486 EELEC = -1234926.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 48828.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702976.1764 EKtot = 194255.2435 EPtot = -897231.4199 BOND = 9906.1926 ANGLE = 26244.2196 DIHED = 37873.3925 1-4 NB = 12603.1972 1-4 EEL = 163263.9748 VDWAALS = 87692.5872 EELEC = -1234814.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 48829.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702974.3891 EKtot = 193999.3796 EPtot = -896973.7687 BOND = 10018.2820 ANGLE = 26091.2574 DIHED = 37990.8245 1-4 NB = 12659.1442 1-4 EEL = 163196.5252 VDWAALS = 87847.0769 EELEC = -1234776.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 48830.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702974.1268 EKtot = 193620.5157 EPtot = -896594.6425 BOND = 10045.3055 ANGLE = 26230.5584 DIHED = 37904.0415 1-4 NB = 12660.0545 1-4 EEL = 163222.6411 VDWAALS = 87306.2753 EELEC = -1233963.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 48831.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702970.7185 EKtot = 193777.5322 EPtot = -896748.2507 BOND = 10084.5396 ANGLE = 26130.7060 DIHED = 37952.1376 1-4 NB = 12639.5696 1-4 EEL = 163190.8276 VDWAALS = 87901.3461 EELEC = -1234647.3771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 48832.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702976.3630 EKtot = 194122.8115 EPtot = -897099.1745 BOND = 9792.6551 ANGLE = 26335.5273 DIHED = 37874.7785 1-4 NB = 12696.8124 1-4 EEL = 163084.9628 VDWAALS = 87912.5934 EELEC = -1234796.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 48833.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702975.4713 EKtot = 194066.7913 EPtot = -897042.2625 BOND = 9848.1942 ANGLE = 26208.0433 DIHED = 37868.4311 1-4 NB = 12660.4139 1-4 EEL = 163048.2696 VDWAALS = 87931.1567 EELEC = -1234606.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 48834.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702970.2410 EKtot = 193867.5295 EPtot = -896837.7705 BOND = 9934.8175 ANGLE = 26243.7689 DIHED = 37889.0748 1-4 NB = 12545.7736 1-4 EEL = 163161.1480 VDWAALS = 88230.2056 EELEC = -1234842.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 48835.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702973.8147 EKtot = 193709.0567 EPtot = -896682.8715 BOND = 9883.3878 ANGLE = 26298.4405 DIHED = 37930.5404 1-4 NB = 12598.3896 1-4 EEL = 163044.2045 VDWAALS = 87435.2048 EELEC = -1233873.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 48836.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702975.4445 EKtot = 193718.2346 EPtot = -896693.6790 BOND = 9875.9973 ANGLE = 26223.3349 DIHED = 37880.6093 1-4 NB = 12671.7443 1-4 EEL = 163119.8615 VDWAALS = 87996.2228 EELEC = -1234461.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 48837.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702978.2697 EKtot = 193631.2446 EPtot = -896609.5143 BOND = 9854.2791 ANGLE = 26165.5796 DIHED = 37915.7407 1-4 NB = 12627.7737 1-4 EEL = 163119.6622 VDWAALS = 87610.0331 EELEC = -1233902.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 48838.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702974.9016 EKtot = 193695.7652 EPtot = -896670.6668 BOND = 9988.4856 ANGLE = 26291.4245 DIHED = 37927.0285 1-4 NB = 12628.4954 1-4 EEL = 163041.3374 VDWAALS = 87665.3863 EELEC = -1234212.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 48839.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702975.4738 EKtot = 193516.5155 EPtot = -896491.9893 BOND = 9978.9525 ANGLE = 26372.1461 DIHED = 37962.4208 1-4 NB = 12675.9565 1-4 EEL = 163130.7043 VDWAALS = 87520.5699 EELEC = -1234132.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 48840.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702973.8926 EKtot = 193736.0243 EPtot = -896709.9169 BOND = 9827.1041 ANGLE = 26292.1390 DIHED = 37929.1575 1-4 NB = 12662.6135 1-4 EEL = 163236.0683 VDWAALS = 88598.2006 EELEC = -1235255.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 48841.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -702975.6305 EKtot = 193165.4281 EPtot = -896141.0587 BOND = 9790.8900 ANGLE = 26248.4814 DIHED = 38027.8109 1-4 NB = 12603.2507 1-4 EEL = 163156.9673 VDWAALS = 88628.9216 EELEC = -1234597.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 48842.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702974.9391 EKtot = 193660.8358 EPtot = -896635.7749 BOND = 10004.2703 ANGLE = 26294.3439 DIHED = 37961.6158 1-4 NB = 12633.8135 1-4 EEL = 163055.6748 VDWAALS = 88048.1108 EELEC = -1234633.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 48843.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702973.3232 EKtot = 193676.2939 EPtot = -896649.6171 BOND = 10002.7934 ANGLE = 26330.4346 DIHED = 37858.8370 1-4 NB = 12625.2512 1-4 EEL = 163062.0670 VDWAALS = 87794.7627 EELEC = -1234323.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 48844.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702974.7134 EKtot = 193700.1359 EPtot = -896674.8493 BOND = 9991.6476 ANGLE = 26180.6040 DIHED = 37956.9761 1-4 NB = 12514.3818 1-4 EEL = 162921.7682 VDWAALS = 88070.7680 EELEC = -1234310.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 48845.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702971.2827 EKtot = 194092.4221 EPtot = -897063.7048 BOND = 10071.3872 ANGLE = 26366.3344 DIHED = 37938.1804 1-4 NB = 12603.5668 1-4 EEL = 163070.1691 VDWAALS = 88287.6190 EELEC = -1235400.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 48846.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702971.9631 EKtot = 193455.6353 EPtot = -896427.5983 BOND = 9966.8812 ANGLE = 26290.2172 DIHED = 37935.3401 1-4 NB = 12635.9136 1-4 EEL = 163076.6066 VDWAALS = 88098.6943 EELEC = -1234431.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 48847.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702975.0113 EKtot = 193437.9886 EPtot = -896412.9998 BOND = 9972.2697 ANGLE = 26116.9573 DIHED = 38005.3399 1-4 NB = 12682.5590 1-4 EEL = 163347.3366 VDWAALS = 88215.7101 EELEC = -1234753.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 48848.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702975.1073 EKtot = 193767.1079 EPtot = -896742.2152 BOND = 9984.0382 ANGLE = 26351.8464 DIHED = 37849.0622 1-4 NB = 12665.4582 1-4 EEL = 163051.8021 VDWAALS = 87758.3618 EELEC = -1234402.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 48849.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702975.4829 EKtot = 194059.5230 EPtot = -897035.0059 BOND = 10030.8389 ANGLE = 26304.3002 DIHED = 37942.8573 1-4 NB = 12640.9874 1-4 EEL = 163071.7159 VDWAALS = 87761.0122 EELEC = -1234786.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 48850.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702974.3409 EKtot = 194059.0012 EPtot = -897033.3421 BOND = 9883.3978 ANGLE = 26359.0354 DIHED = 37873.6317 1-4 NB = 12580.9207 1-4 EEL = 163155.7164 VDWAALS = 87556.7178 EELEC = -1234442.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 48851.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702970.9151 EKtot = 193926.5307 EPtot = -896897.4458 BOND = 9837.6090 ANGLE = 26353.0763 DIHED = 37813.8736 1-4 NB = 12636.7221 1-4 EEL = 163298.5019 VDWAALS = 87925.8152 EELEC = -1234763.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 48852.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702972.0151 EKtot = 193783.3708 EPtot = -896755.3858 BOND = 9806.7212 ANGLE = 26442.2565 DIHED = 37936.0606 1-4 NB = 12623.2528 1-4 EEL = 162922.9570 VDWAALS = 87892.3501 EELEC = -1234378.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 48853.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702971.5466 EKtot = 193276.4177 EPtot = -896247.9643 BOND = 10126.2280 ANGLE = 26484.9176 DIHED = 37904.6891 1-4 NB = 12660.4482 1-4 EEL = 163194.2060 VDWAALS = 88691.8974 EELEC = -1235310.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 48854.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702975.3455 EKtot = 193904.0090 EPtot = -896879.3545 BOND = 10049.7477 ANGLE = 26133.2897 DIHED = 37894.6180 1-4 NB = 12579.2686 1-4 EEL = 163174.3314 VDWAALS = 88040.5365 EELEC = -1234751.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 48855.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702968.7056 EKtot = 193640.7309 EPtot = -896609.4365 BOND = 10126.8252 ANGLE = 26355.4301 DIHED = 38063.4351 1-4 NB = 12647.1831 1-4 EEL = 162925.6618 VDWAALS = 88030.0182 EELEC = -1234757.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 48856.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702973.6071 EKtot = 193371.9843 EPtot = -896345.5914 BOND = 9989.5812 ANGLE = 26056.9086 DIHED = 38044.1420 1-4 NB = 12733.0091 1-4 EEL = 163092.6926 VDWAALS = 88275.0973 EELEC = -1234537.0222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 48857.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702972.0729 EKtot = 193786.4698 EPtot = -896758.5427 BOND = 10072.0019 ANGLE = 26222.1453 DIHED = 38055.6202 1-4 NB = 12626.8214 1-4 EEL = 163159.2752 VDWAALS = 87612.2775 EELEC = -1234506.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 48858.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702976.4202 EKtot = 193575.6185 EPtot = -896552.0387 BOND = 9937.2444 ANGLE = 26358.7260 DIHED = 37979.6091 1-4 NB = 12769.6917 1-4 EEL = 163237.1036 VDWAALS = 88587.1507 EELEC = -1235421.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 48859.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702975.4994 EKtot = 193315.9423 EPtot = -896291.4417 BOND = 10070.2471 ANGLE = 26285.8683 DIHED = 37994.2504 1-4 NB = 12589.6474 1-4 EEL = 163197.5555 VDWAALS = 88078.0625 EELEC = -1234507.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 48860.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702972.0817 EKtot = 193313.0211 EPtot = -896285.1028 BOND = 10041.2939 ANGLE = 26426.5327 DIHED = 38013.6720 1-4 NB = 12578.6242 1-4 EEL = 163053.6657 VDWAALS = 88086.8210 EELEC = -1234485.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 48861.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702972.7406 EKtot = 194102.8918 EPtot = -897075.6324 BOND = 10018.3700 ANGLE = 26281.4987 DIHED = 37850.9058 1-4 NB = 12630.1181 1-4 EEL = 163036.7316 VDWAALS = 87665.0762 EELEC = -1234558.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 48862.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702975.1928 EKtot = 193953.9059 EPtot = -896929.0987 BOND = 10057.2591 ANGLE = 26143.2915 DIHED = 37875.7010 1-4 NB = 12654.1207 1-4 EEL = 163161.2731 VDWAALS = 87983.3123 EELEC = -1234804.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 48863.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702975.3530 EKtot = 193828.8668 EPtot = -896804.2197 BOND = 10032.3535 ANGLE = 26059.3864 DIHED = 37998.4544 1-4 NB = 12563.6085 1-4 EEL = 163070.6379 VDWAALS = 88174.2167 EELEC = -1234702.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 48864.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702976.1246 EKtot = 194087.7648 EPtot = -897063.8894 BOND = 10085.7998 ANGLE = 26454.6558 DIHED = 37951.7549 1-4 NB = 12563.5544 1-4 EEL = 162902.6720 VDWAALS = 88293.3448 EELEC = -1235315.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 48865.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702974.9000 EKtot = 193879.2620 EPtot = -896854.1620 BOND = 9957.0370 ANGLE = 26260.7218 DIHED = 37854.6875 1-4 NB = 12619.0813 1-4 EEL = 163250.0294 VDWAALS = 87781.6656 EELEC = -1234577.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 48866.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702971.6687 EKtot = 193497.0395 EPtot = -896468.7082 BOND = 9982.3468 ANGLE = 26526.6724 DIHED = 37875.9224 1-4 NB = 12549.9212 1-4 EEL = 162908.5093 VDWAALS = 87672.6577 EELEC = -1233984.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 48867.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702979.2561 EKtot = 193839.8738 EPtot = -896819.1299 BOND = 9815.4528 ANGLE = 26388.9233 DIHED = 37926.8822 1-4 NB = 12691.1565 1-4 EEL = 163042.3696 VDWAALS = 87644.0850 EELEC = -1234327.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 48868.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702972.6366 EKtot = 193678.3235 EPtot = -896650.9601 BOND = 9895.9076 ANGLE = 26252.2159 DIHED = 37885.2017 1-4 NB = 12766.1591 1-4 EEL = 163027.0716 VDWAALS = 88816.0302 EELEC = -1235293.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 48869.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702975.7449 EKtot = 193791.1480 EPtot = -896766.8929 BOND = 9958.0422 ANGLE = 26400.1863 DIHED = 38062.7831 1-4 NB = 12509.1007 1-4 EEL = 162960.9628 VDWAALS = 88643.0283 EELEC = -1235300.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 48870.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702972.5831 EKtot = 193543.4347 EPtot = -896516.0179 BOND = 9826.9408 ANGLE = 26363.7986 DIHED = 37951.6202 1-4 NB = 12623.3304 1-4 EEL = 163053.0792 VDWAALS = 87329.2488 EELEC = -1233664.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 48871.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702972.2330 EKtot = 193871.9318 EPtot = -896844.1648 BOND = 10039.6205 ANGLE = 26272.8698 DIHED = 37924.8543 1-4 NB = 12611.1469 1-4 EEL = 163057.5360 VDWAALS = 87960.5205 EELEC = -1234710.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 48872.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702972.5580 EKtot = 193402.0182 EPtot = -896374.5762 BOND = 9867.2268 ANGLE = 26276.8690 DIHED = 38119.5073 1-4 NB = 12674.2405 1-4 EEL = 163028.9713 VDWAALS = 88468.8653 EELEC = -1234810.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 48873.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702975.4300 EKtot = 193796.0125 EPtot = -896771.4425 BOND = 10143.5907 ANGLE = 26146.5524 DIHED = 38011.3863 1-4 NB = 12526.3777 1-4 EEL = 163129.3017 VDWAALS = 87448.4741 EELEC = -1234177.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 48874.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702972.4622 EKtot = 193236.7196 EPtot = -896209.1818 BOND = 9893.4207 ANGLE = 26135.1258 DIHED = 37918.0751 1-4 NB = 12547.2234 1-4 EEL = 163256.6560 VDWAALS = 88189.3997 EELEC = -1234149.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 48875.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702973.4080 EKtot = 193601.7109 EPtot = -896575.1188 BOND = 9864.4632 ANGLE = 26178.5670 DIHED = 37915.9637 1-4 NB = 12673.0124 1-4 EEL = 163147.8842 VDWAALS = 88121.8192 EELEC = -1234476.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 48876.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702974.8263 EKtot = 194107.1431 EPtot = -897081.9695 BOND = 9789.7990 ANGLE = 26037.7419 DIHED = 37849.8022 1-4 NB = 12645.6782 1-4 EEL = 163098.1424 VDWAALS = 88450.2484 EELEC = -1234953.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 48877.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702975.5500 EKtot = 193821.3471 EPtot = -896796.8971 BOND = 9844.6761 ANGLE = 26350.5862 DIHED = 37931.0224 1-4 NB = 12570.4843 1-4 EEL = 162897.6425 VDWAALS = 87840.2445 EELEC = -1234231.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 48878.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702974.7330 EKtot = 193650.2845 EPtot = -896625.0176 BOND = 9971.6739 ANGLE = 26206.5589 DIHED = 37872.6450 1-4 NB = 12616.4385 1-4 EEL = 163192.6220 VDWAALS = 88074.6260 EELEC = -1234559.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 48879.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702974.2610 EKtot = 193764.6829 EPtot = -896738.9439 BOND = 9889.6025 ANGLE = 26107.8699 DIHED = 37890.7446 1-4 NB = 12732.4090 1-4 EEL = 163230.9529 VDWAALS = 87874.1967 EELEC = -1234464.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 48880.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702969.1673 EKtot = 193418.8488 EPtot = -896388.0161 BOND = 10038.1621 ANGLE = 26247.0427 DIHED = 37939.6734 1-4 NB = 12641.8196 1-4 EEL = 163145.3693 VDWAALS = 88297.8557 EELEC = -1234697.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 48881.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702972.0942 EKtot = 193894.1255 EPtot = -896866.2198 BOND = 9977.0566 ANGLE = 26499.8105 DIHED = 37930.2217 1-4 NB = 12677.5730 1-4 EEL = 163044.6632 VDWAALS = 87986.7531 EELEC = -1234982.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 48882.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702970.6225 EKtot = 193666.7997 EPtot = -896637.4222 BOND = 10047.2958 ANGLE = 26220.1665 DIHED = 38031.4875 1-4 NB = 12580.0066 1-4 EEL = 163180.4172 VDWAALS = 89063.7442 EELEC = -1235760.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 48883.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702977.6509 EKtot = 193851.4042 EPtot = -896829.0551 BOND = 9979.8147 ANGLE = 26433.5303 DIHED = 38042.2916 1-4 NB = 12544.3734 1-4 EEL = 162891.8130 VDWAALS = 88665.9905 EELEC = -1235386.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 48884.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702973.4672 EKtot = 193761.3344 EPtot = -896734.8015 BOND = 9851.6506 ANGLE = 26322.1947 DIHED = 38029.8643 1-4 NB = 12618.5438 1-4 EEL = 163056.6831 VDWAALS = 87867.8822 EELEC = -1234481.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 48885.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702976.1983 EKtot = 193886.9178 EPtot = -896863.1161 BOND = 9921.5814 ANGLE = 26333.6007 DIHED = 37880.0912 1-4 NB = 12642.7263 1-4 EEL = 163051.3395 VDWAALS = 87307.4630 EELEC = -1233999.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 48886.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702972.7940 EKtot = 193227.5863 EPtot = -896200.3803 BOND = 9959.7835 ANGLE = 26365.8381 DIHED = 37955.8525 1-4 NB = 12564.4906 1-4 EEL = 163112.7531 VDWAALS = 88779.3684 EELEC = -1234938.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 48887.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702974.9634 EKtot = 194036.0104 EPtot = -897010.9739 BOND = 9929.0376 ANGLE = 26145.3852 DIHED = 37896.6313 1-4 NB = 12610.5467 1-4 EEL = 162986.6366 VDWAALS = 88258.1813 EELEC = -1234837.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 48888.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702974.8689 EKtot = 193601.9251 EPtot = -896576.7941 BOND = 9924.0551 ANGLE = 26216.1125 DIHED = 37898.5039 1-4 NB = 12667.0180 1-4 EEL = 163150.1253 VDWAALS = 88189.6237 EELEC = -1234622.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 48889.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702975.1050 EKtot = 193509.7176 EPtot = -896484.8226 BOND = 9776.5958 ANGLE = 26340.7758 DIHED = 37979.8922 1-4 NB = 12612.7808 1-4 EEL = 163246.3400 VDWAALS = 87766.7889 EELEC = -1234207.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 48890.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702970.7561 EKtot = 193277.1313 EPtot = -896247.8874 BOND = 10093.9580 ANGLE = 26224.3982 DIHED = 38072.2388 1-4 NB = 12506.5411 1-4 EEL = 163141.8848 VDWAALS = 88216.4809 EELEC = -1234503.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 48891.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702975.2325 EKtot = 193997.1967 EPtot = -896972.4292 BOND = 9868.3711 ANGLE = 26104.9649 DIHED = 38045.3549 1-4 NB = 12695.5763 1-4 EEL = 163130.8611 VDWAALS = 88122.6067 EELEC = -1234940.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 48892.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702975.7753 EKtot = 194032.5730 EPtot = -897008.3483 BOND = 9929.4162 ANGLE = 26313.4730 DIHED = 38011.2422 1-4 NB = 12583.7178 1-4 EEL = 163089.4114 VDWAALS = 88071.6562 EELEC = -1235007.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 48893.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702973.1253 EKtot = 193571.7022 EPtot = -896544.8275 BOND = 9941.5017 ANGLE = 26234.0176 DIHED = 38001.6341 1-4 NB = 12669.5696 1-4 EEL = 163131.9300 VDWAALS = 87950.5833 EELEC = -1234474.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 48894.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702974.6159 EKtot = 194127.8820 EPtot = -897102.4979 BOND = 9738.8413 ANGLE = 26369.9279 DIHED = 37994.7505 1-4 NB = 12712.3730 1-4 EEL = 162893.6590 VDWAALS = 87873.7369 EELEC = -1234685.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 48895.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702973.7191 EKtot = 193664.1185 EPtot = -896637.8376 BOND = 10050.5895 ANGLE = 26257.8929 DIHED = 38020.9136 1-4 NB = 12571.6300 1-4 EEL = 163141.2195 VDWAALS = 87926.6227 EELEC = -1234606.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 48896.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702974.7381 EKtot = 193462.5163 EPtot = -896437.2544 BOND = 9825.6128 ANGLE = 26249.4112 DIHED = 37989.9459 1-4 NB = 12692.9500 1-4 EEL = 163150.7584 VDWAALS = 88139.8346 EELEC = -1234485.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 48897.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702973.8001 EKtot = 193770.0931 EPtot = -896743.8932 BOND = 10056.5030 ANGLE = 26374.9612 DIHED = 38091.0849 1-4 NB = 12568.9728 1-4 EEL = 162862.0127 VDWAALS = 88353.7231 EELEC = -1235051.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 48898.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -702973.1579 EKtot = 193108.0484 EPtot = -896081.2063 BOND = 9875.5432 ANGLE = 26275.8531 DIHED = 37974.3324 1-4 NB = 12659.7429 1-4 EEL = 163248.4617 VDWAALS = 87938.0079 EELEC = -1234053.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 48899.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702973.3817 EKtot = 193448.2097 EPtot = -896421.5914 BOND = 10105.5966 ANGLE = 26366.4961 DIHED = 37872.8833 1-4 NB = 12579.7970 1-4 EEL = 162999.7857 VDWAALS = 87644.0987 EELEC = -1233990.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 48900.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702974.1477 EKtot = 193775.9618 EPtot = -896750.1095 BOND = 9867.8814 ANGLE = 26137.7412 DIHED = 37958.9528 1-4 NB = 12694.7420 1-4 EEL = 163318.8772 VDWAALS = 87804.7832 EELEC = -1234533.0875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 48901.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702975.9639 EKtot = 193496.1785 EPtot = -896472.1423 BOND = 9865.8644 ANGLE = 26252.6579 DIHED = 37974.9803 1-4 NB = 12662.2435 1-4 EEL = 163268.5342 VDWAALS = 88145.2528 EELEC = -1234641.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 48902.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702975.0257 EKtot = 194235.3886 EPtot = -897210.4143 BOND = 9970.5626 ANGLE = 26283.4797 DIHED = 37967.1171 1-4 NB = 12591.4097 1-4 EEL = 162930.5528 VDWAALS = 88417.5558 EELEC = -1235371.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 48903.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702970.4330 EKtot = 193428.7032 EPtot = -896399.1362 BOND = 9897.0802 ANGLE = 26321.2436 DIHED = 37988.1792 1-4 NB = 12630.1289 1-4 EEL = 162920.6307 VDWAALS = 88043.0518 EELEC = -1234199.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 48904.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702975.6177 EKtot = 193330.2470 EPtot = -896305.8647 BOND = 9961.6566 ANGLE = 26142.6394 DIHED = 38079.5793 1-4 NB = 12622.3416 1-4 EEL = 163050.1988 VDWAALS = 88431.4746 EELEC = -1234593.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 48905.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702971.8639 EKtot = 193642.0111 EPtot = -896613.8750 BOND = 9985.4866 ANGLE = 26325.7211 DIHED = 37994.0393 1-4 NB = 12517.9251 1-4 EEL = 163022.0029 VDWAALS = 88374.8388 EELEC = -1234833.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 48906.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702974.2596 EKtot = 193496.6074 EPtot = -896470.8669 BOND = 9865.9746 ANGLE = 26226.8820 DIHED = 37940.2761 1-4 NB = 12557.1234 1-4 EEL = 162954.5946 VDWAALS = 88129.6030 EELEC = -1234145.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 48907.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702970.6255 EKtot = 193657.1713 EPtot = -896627.7968 BOND = 9887.7231 ANGLE = 26197.7980 DIHED = 38004.9079 1-4 NB = 12615.9220 1-4 EEL = 163168.0746 VDWAALS = 87856.3097 EELEC = -1234358.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 48908.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702973.1255 EKtot = 193833.3418 EPtot = -896806.4673 BOND = 9923.4384 ANGLE = 26102.7301 DIHED = 37998.9705 1-4 NB = 12758.7049 1-4 EEL = 162967.6794 VDWAALS = 87837.0989 EELEC = -1234395.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 48909.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702974.2387 EKtot = 193530.2198 EPtot = -896504.4585 BOND = 9819.5224 ANGLE = 26295.9701 DIHED = 37843.4294 1-4 NB = 12614.8986 1-4 EEL = 162950.7317 VDWAALS = 87893.6410 EELEC = -1233922.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 48910.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702974.0586 EKtot = 193696.1190 EPtot = -896670.1776 BOND = 9899.1445 ANGLE = 26343.6830 DIHED = 37902.4453 1-4 NB = 12606.9519 1-4 EEL = 163236.4796 VDWAALS = 88509.4601 EELEC = -1235168.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 48911.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702975.7397 EKtot = 193770.2039 EPtot = -896745.9436 BOND = 9965.3647 ANGLE = 26223.5370 DIHED = 37926.3797 1-4 NB = 12583.8661 1-4 EEL = 162998.7402 VDWAALS = 88271.9542 EELEC = -1234715.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 48912.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702977.8871 EKtot = 193251.6307 EPtot = -896229.5178 BOND = 9895.2178 ANGLE = 25976.9930 DIHED = 37867.9917 1-4 NB = 12718.7104 1-4 EEL = 163000.6488 VDWAALS = 87250.5008 EELEC = -1232939.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 48913.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702977.0273 EKtot = 193828.4890 EPtot = -896805.5163 BOND = 9909.8592 ANGLE = 26302.2223 DIHED = 37992.0651 1-4 NB = 12607.1281 1-4 EEL = 163021.9720 VDWAALS = 88116.7504 EELEC = -1234755.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 48914.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702975.3318 EKtot = 193521.0098 EPtot = -896496.3416 BOND = 9922.6767 ANGLE = 26162.1744 DIHED = 37920.4548 1-4 NB = 12667.0730 1-4 EEL = 163083.8502 VDWAALS = 87622.5103 EELEC = -1233875.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 48915.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702975.5559 EKtot = 193973.4095 EPtot = -896948.9654 BOND = 9945.2988 ANGLE = 26204.2197 DIHED = 37904.1513 1-4 NB = 12666.6647 1-4 EEL = 163093.5047 VDWAALS = 88801.6998 EELEC = -1235564.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 48916.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702976.6919 EKtot = 193922.6507 EPtot = -896899.3426 BOND = 9854.1435 ANGLE = 26346.3770 DIHED = 37901.5302 1-4 NB = 12514.6011 1-4 EEL = 163082.2416 VDWAALS = 87379.4912 EELEC = -1233977.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 48917.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702979.1113 EKtot = 194128.6662 EPtot = -897107.7775 BOND = 9859.8564 ANGLE = 26148.6912 DIHED = 37916.7737 1-4 NB = 12636.7238 1-4 EEL = 163109.2937 VDWAALS = 88518.5458 EELEC = -1235297.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 48918.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702977.1044 EKtot = 193802.9017 EPtot = -896780.0061 BOND = 9902.6646 ANGLE = 26023.0036 DIHED = 37941.1994 1-4 NB = 12636.5886 1-4 EEL = 163001.8532 VDWAALS = 87971.8173 EELEC = -1234257.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 48919.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702972.3230 EKtot = 193493.4575 EPtot = -896465.7805 BOND = 9839.5621 ANGLE = 26146.7816 DIHED = 37973.5148 1-4 NB = 12664.1409 1-4 EEL = 162983.8027 VDWAALS = 88200.0338 EELEC = -1234273.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 48920.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702973.6103 EKtot = 194175.2193 EPtot = -897148.8295 BOND = 9976.9591 ANGLE = 26179.6882 DIHED = 37875.1901 1-4 NB = 12690.5003 1-4 EEL = 163198.3873 VDWAALS = 88419.8376 EELEC = -1235489.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 48921.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702975.3687 EKtot = 193722.7039 EPtot = -896698.0725 BOND = 9907.8737 ANGLE = 26493.5380 DIHED = 37973.8851 1-4 NB = 12598.5961 1-4 EEL = 162794.3241 VDWAALS = 87611.9501 EELEC = -1234078.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 48922.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702977.0747 EKtot = 193645.7550 EPtot = -896622.8297 BOND = 10004.7021 ANGLE = 26532.1992 DIHED = 37936.7106 1-4 NB = 12634.6992 1-4 EEL = 163136.2349 VDWAALS = 87784.8664 EELEC = -1234652.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 48923.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702976.1040 EKtot = 193921.7508 EPtot = -896897.8549 BOND = 10023.0950 ANGLE = 26155.0468 DIHED = 37911.4360 1-4 NB = 12602.7170 1-4 EEL = 162850.5486 VDWAALS = 88170.5494 EELEC = -1234611.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 48924.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702976.8367 EKtot = 193917.8811 EPtot = -896894.7178 BOND = 9854.9149 ANGLE = 26283.0980 DIHED = 37835.3998 1-4 NB = 12627.1567 1-4 EEL = 163072.3132 VDWAALS = 88333.4948 EELEC = -1234901.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 48925.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702974.9098 EKtot = 194056.0214 EPtot = -897030.9312 BOND = 10000.9083 ANGLE = 26279.8208 DIHED = 37885.4976 1-4 NB = 12583.5945 1-4 EEL = 163017.6967 VDWAALS = 87269.0589 EELEC = -1234067.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 48926.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702975.0471 EKtot = 193850.4497 EPtot = -896825.4967 BOND = 9985.7565 ANGLE = 26337.3023 DIHED = 37940.6196 1-4 NB = 12644.0673 1-4 EEL = 163018.4620 VDWAALS = 87979.4735 EELEC = -1234731.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 48927.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702974.1707 EKtot = 193946.0933 EPtot = -896920.2640 BOND = 9986.6968 ANGLE = 26309.3378 DIHED = 38106.2220 1-4 NB = 12589.3196 1-4 EEL = 162981.6941 VDWAALS = 88006.1416 EELEC = -1234899.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 48928.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702976.3499 EKtot = 193874.9883 EPtot = -896851.3383 BOND = 9880.8973 ANGLE = 26394.0644 DIHED = 37857.1902 1-4 NB = 12696.5787 1-4 EEL = 163171.4123 VDWAALS = 88071.9060 EELEC = -1234923.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 48929.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -702974.6849 EKtot = 193189.1326 EPtot = -896163.8175 BOND = 9982.6911 ANGLE = 26508.8152 DIHED = 37881.1521 1-4 NB = 12596.3986 1-4 EEL = 162941.7886 VDWAALS = 87518.8867 EELEC = -1233593.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 48930.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702977.0728 EKtot = 193742.3559 EPtot = -896719.4288 BOND = 10009.2486 ANGLE = 26318.2581 DIHED = 37877.8156 1-4 NB = 12503.8918 1-4 EEL = 162899.5141 VDWAALS = 88186.0190 EELEC = -1234514.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 48931.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702975.1093 EKtot = 193612.3856 EPtot = -896587.4949 BOND = 10004.5747 ANGLE = 26436.6103 DIHED = 37927.5276 1-4 NB = 12601.7676 1-4 EEL = 162888.4199 VDWAALS = 88066.8247 EELEC = -1234513.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 48932.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702978.0400 EKtot = 194028.8049 EPtot = -897006.8449 BOND = 9811.4818 ANGLE = 26347.7576 DIHED = 38042.0047 1-4 NB = 12618.1545 1-4 EEL = 162920.4439 VDWAALS = 88245.3715 EELEC = -1234992.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 48933.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702976.4692 EKtot = 193659.0859 EPtot = -896635.5551 BOND = 10111.7167 ANGLE = 26214.3770 DIHED = 38027.9345 1-4 NB = 12569.4375 1-4 EEL = 163056.8729 VDWAALS = 88212.6223 EELEC = -1234828.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 48934.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702972.6939 EKtot = 193846.0812 EPtot = -896818.7751 BOND = 10173.2828 ANGLE = 26201.2771 DIHED = 38029.9772 1-4 NB = 12621.1605 1-4 EEL = 162988.1523 VDWAALS = 89078.9569 EELEC = -1235911.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 48935.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702973.5525 EKtot = 193407.7135 EPtot = -896381.2660 BOND = 10012.5206 ANGLE = 26323.7716 DIHED = 37975.1678 1-4 NB = 12592.1530 1-4 EEL = 163023.2140 VDWAALS = 88585.5392 EELEC = -1234893.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 48936.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702975.3165 EKtot = 194330.8066 EPtot = -897306.1231 BOND = 9903.4904 ANGLE = 26312.0068 DIHED = 37884.1342 1-4 NB = 12657.3875 1-4 EEL = 163058.3981 VDWAALS = 87985.5488 EELEC = -1235107.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 48937.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702975.2594 EKtot = 193772.7023 EPtot = -896747.9617 BOND = 9901.3399 ANGLE = 26247.0147 DIHED = 37977.4116 1-4 NB = 12644.1040 1-4 EEL = 162840.5984 VDWAALS = 89010.8022 EELEC = -1235369.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 48938.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702975.7147 EKtot = 193809.9726 EPtot = -896785.6872 BOND = 10034.4569 ANGLE = 26205.5883 DIHED = 37965.1179 1-4 NB = 12597.2090 1-4 EEL = 162926.1284 VDWAALS = 88340.3984 EELEC = -1234854.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 48939.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702973.7525 EKtot = 193480.3136 EPtot = -896454.0661 BOND = 9979.8816 ANGLE = 26242.9966 DIHED = 37972.2077 1-4 NB = 12599.4071 1-4 EEL = 163057.0335 VDWAALS = 88019.3276 EELEC = -1234324.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 48940.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702976.2410 EKtot = 193539.2800 EPtot = -896515.5210 BOND = 9990.7267 ANGLE = 26184.7264 DIHED = 37922.0161 1-4 NB = 12651.2274 1-4 EEL = 163071.0679 VDWAALS = 87826.2470 EELEC = -1234161.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 48941.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702972.1338 EKtot = 193138.7704 EPtot = -896110.9042 BOND = 9991.9909 ANGLE = 26162.0815 DIHED = 37883.5390 1-4 NB = 12622.2840 1-4 EEL = 163155.4689 VDWAALS = 88329.7265 EELEC = -1234255.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 48942.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -702977.7551 EKtot = 194339.3522 EPtot = -897317.1073 BOND = 9969.3424 ANGLE = 26160.6412 DIHED = 37855.1216 1-4 NB = 12639.9918 1-4 EEL = 163120.2108 VDWAALS = 87913.9608 EELEC = -1234976.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 48943.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702974.1320 EKtot = 193992.1700 EPtot = -896966.3020 BOND = 9954.2271 ANGLE = 26268.7519 DIHED = 37878.6542 1-4 NB = 12651.5061 1-4 EEL = 163103.1216 VDWAALS = 87931.4986 EELEC = -1234754.0615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 48944.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702975.0874 EKtot = 193890.1080 EPtot = -896865.1954 BOND = 9909.2741 ANGLE = 26538.3434 DIHED = 37740.2221 1-4 NB = 12683.3858 1-4 EEL = 163114.7021 VDWAALS = 88290.0916 EELEC = -1235141.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 48945.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702975.3431 EKtot = 193795.2003 EPtot = -896770.5434 BOND = 10067.2849 ANGLE = 26375.8815 DIHED = 37942.9303 1-4 NB = 12571.0394 1-4 EEL = 162815.2009 VDWAALS = 87567.7440 EELEC = -1234110.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 48946.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702972.7593 EKtot = 193417.8775 EPtot = -896390.6368 BOND = 9914.2384 ANGLE = 26405.3689 DIHED = 38048.5344 1-4 NB = 12461.4072 1-4 EEL = 163101.1321 VDWAALS = 88237.9356 EELEC = -1234559.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 48947.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702976.2563 EKtot = 193827.4797 EPtot = -896803.7360 BOND = 9964.6420 ANGLE = 26261.8413 DIHED = 37914.6774 1-4 NB = 12493.8792 1-4 EEL = 162927.7153 VDWAALS = 87115.9429 EELEC = -1233482.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 48948.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -702972.2955 EKtot = 192907.2545 EPtot = -895879.5500 BOND = 9928.2903 ANGLE = 26359.1484 DIHED = 37938.7703 1-4 NB = 12640.2490 1-4 EEL = 163092.1254 VDWAALS = 86975.9837 EELEC = -1232814.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 48949.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702978.4703 EKtot = 193777.8375 EPtot = -896756.3077 BOND = 9869.1443 ANGLE = 26240.5235 DIHED = 37972.9215 1-4 NB = 12653.4333 1-4 EEL = 163059.6086 VDWAALS = 87869.5784 EELEC = -1234421.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 48950.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702977.8430 EKtot = 193807.2398 EPtot = -896785.0828 BOND = 10005.9645 ANGLE = 26451.1097 DIHED = 37960.2714 1-4 NB = 12629.7537 1-4 EEL = 162989.1317 VDWAALS = 88841.6686 EELEC = -1235662.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 48951.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702976.9484 EKtot = 193829.2080 EPtot = -896806.1565 BOND = 9997.3515 ANGLE = 26442.1752 DIHED = 37897.6691 1-4 NB = 12665.2542 1-4 EEL = 163093.0051 VDWAALS = 88932.1227 EELEC = -1235833.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 48952.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702975.3986 EKtot = 193542.3172 EPtot = -896517.7158 BOND = 9977.3361 ANGLE = 26491.5164 DIHED = 37960.9483 1-4 NB = 12685.0990 1-4 EEL = 163154.0969 VDWAALS = 87600.8930 EELEC = -1234387.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 48953.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702972.7729 EKtot = 193704.2240 EPtot = -896676.9969 BOND = 10006.3150 ANGLE = 26462.4141 DIHED = 37876.3278 1-4 NB = 12661.2931 1-4 EEL = 163063.0866 VDWAALS = 88303.8614 EELEC = -1235050.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 48954.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702975.4094 EKtot = 193414.7950 EPtot = -896390.2045 BOND = 10071.2735 ANGLE = 26152.9912 DIHED = 38028.8326 1-4 NB = 12645.3268 1-4 EEL = 163319.7149 VDWAALS = 87589.7150 EELEC = -1234198.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 48955.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702974.6396 EKtot = 193562.8366 EPtot = -896537.4762 BOND = 9950.6104 ANGLE = 26490.0531 DIHED = 37908.0289 1-4 NB = 12552.4483 1-4 EEL = 162879.7080 VDWAALS = 87495.7328 EELEC = -1233814.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 48956.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702979.6061 EKtot = 194229.3403 EPtot = -897208.9464 BOND = 9869.1445 ANGLE = 26354.0155 DIHED = 38025.5344 1-4 NB = 12718.8828 1-4 EEL = 162971.7467 VDWAALS = 88501.9616 EELEC = -1235650.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 48957.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702979.1896 EKtot = 194098.7890 EPtot = -897077.9786 BOND = 9915.7287 ANGLE = 26423.5787 DIHED = 38060.6671 1-4 NB = 12583.0062 1-4 EEL = 162949.3871 VDWAALS = 87679.2517 EELEC = -1234689.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 48958.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702976.2317 EKtot = 193647.3263 EPtot = -896623.5580 BOND = 9966.5635 ANGLE = 26346.7131 DIHED = 37923.2499 1-4 NB = 12597.8270 1-4 EEL = 163024.3474 VDWAALS = 87189.9302 EELEC = -1233672.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 48959.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702981.1239 EKtot = 194006.9795 EPtot = -896988.1034 BOND = 9850.1942 ANGLE = 26180.2825 DIHED = 37796.9221 1-4 NB = 12685.1218 1-4 EEL = 162993.7537 VDWAALS = 88048.8240 EELEC = -1234543.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 48960.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702980.7893 EKtot = 194042.6259 EPtot = -897023.4152 BOND = 9849.2471 ANGLE = 26218.3678 DIHED = 37979.8571 1-4 NB = 12714.0411 1-4 EEL = 163158.0915 VDWAALS = 88409.3617 EELEC = -1235352.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 48961.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702978.9349 EKtot = 193807.1450 EPtot = -896786.0799 BOND = 9992.8634 ANGLE = 26356.9039 DIHED = 37957.5899 1-4 NB = 12651.9130 1-4 EEL = 163137.6206 VDWAALS = 88094.5268 EELEC = -1234977.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 48962.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702979.2765 EKtot = 193842.2017 EPtot = -896821.4782 BOND = 10005.8872 ANGLE = 26395.4271 DIHED = 37879.6490 1-4 NB = 12533.0730 1-4 EEL = 162956.1181 VDWAALS = 88291.7475 EELEC = -1234883.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 48963.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702975.5992 EKtot = 193803.3662 EPtot = -896778.9654 BOND = 9964.2834 ANGLE = 26159.0390 DIHED = 37971.8993 1-4 NB = 12696.0162 1-4 EEL = 163303.2420 VDWAALS = 88930.0767 EELEC = -1235803.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 48964.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702974.5192 EKtot = 193845.0904 EPtot = -896819.6096 BOND = 9936.0277 ANGLE = 26217.9410 DIHED = 37955.3145 1-4 NB = 12586.9830 1-4 EEL = 162829.8689 VDWAALS = 88710.7913 EELEC = -1235056.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 48965.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702975.8924 EKtot = 193941.6222 EPtot = -896917.5147 BOND = 10068.0766 ANGLE = 26284.7856 DIHED = 37952.8184 1-4 NB = 12559.4571 1-4 EEL = 162918.7454 VDWAALS = 89554.3724 EELEC = -1236255.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 48966.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702974.8602 EKtot = 193480.0159 EPtot = -896454.8761 BOND = 10097.6572 ANGLE = 26152.8852 DIHED = 37866.7640 1-4 NB = 12605.8123 1-4 EEL = 163111.1219 VDWAALS = 88118.6701 EELEC = -1234407.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 48967.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702973.3528 EKtot = 193381.3299 EPtot = -896354.6826 BOND = 9981.2202 ANGLE = 26423.8287 DIHED = 37960.2175 1-4 NB = 12624.0043 1-4 EEL = 162916.2029 VDWAALS = 88179.5787 EELEC = -1234439.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 48968.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702969.0416 EKtot = 193502.4977 EPtot = -896471.5394 BOND = 10108.0970 ANGLE = 26173.9314 DIHED = 37900.9839 1-4 NB = 12572.2570 1-4 EEL = 162871.5479 VDWAALS = 87825.8218 EELEC = -1233924.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 48969.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702976.7445 EKtot = 194029.6562 EPtot = -897006.4006 BOND = 9986.6536 ANGLE = 26083.8392 DIHED = 37895.8536 1-4 NB = 12699.8265 1-4 EEL = 163179.8136 VDWAALS = 88494.7676 EELEC = -1235347.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 48970.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702976.3341 EKtot = 193982.3530 EPtot = -896958.6871 BOND = 9806.2784 ANGLE = 26334.3103 DIHED = 37985.5868 1-4 NB = 12640.2863 1-4 EEL = 163014.2555 VDWAALS = 88514.0924 EELEC = -1235253.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 48971.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702971.9676 EKtot = 193943.5294 EPtot = -896915.4971 BOND = 9943.5756 ANGLE = 26309.7117 DIHED = 37918.3266 1-4 NB = 12645.6078 1-4 EEL = 162820.9646 VDWAALS = 87839.8828 EELEC = -1234393.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 48972.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702976.2103 EKtot = 193956.1924 EPtot = -896932.4027 BOND = 9896.2150 ANGLE = 26251.6215 DIHED = 37893.8602 1-4 NB = 12703.7763 1-4 EEL = 163036.2447 VDWAALS = 87916.0254 EELEC = -1234630.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 48973.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702976.4471 EKtot = 193646.5593 EPtot = -896623.0064 BOND = 9892.5281 ANGLE = 26218.5665 DIHED = 37952.5069 1-4 NB = 12580.5234 1-4 EEL = 162967.3177 VDWAALS = 88243.9816 EELEC = -1234478.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 48974.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702975.7531 EKtot = 193397.4324 EPtot = -896373.1854 BOND = 9984.4398 ANGLE = 26222.3984 DIHED = 37989.1008 1-4 NB = 12529.6033 1-4 EEL = 162892.0079 VDWAALS = 87952.8432 EELEC = -1233943.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 48975.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702973.6106 EKtot = 194199.7751 EPtot = -897173.3857 BOND = 9837.4867 ANGLE = 26184.0837 DIHED = 38008.6762 1-4 NB = 12639.0918 1-4 EEL = 162936.1930 VDWAALS = 88510.6314 EELEC = -1235289.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 48976.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702972.4605 EKtot = 193883.7425 EPtot = -896856.2031 BOND = 9901.3422 ANGLE = 26024.8980 DIHED = 38014.0786 1-4 NB = 12584.6660 1-4 EEL = 163187.5068 VDWAALS = 88147.2563 EELEC = -1234715.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 48977.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702974.2838 EKtot = 193889.9045 EPtot = -896864.1883 BOND = 9912.4888 ANGLE = 26289.1047 DIHED = 37963.8688 1-4 NB = 12603.2349 1-4 EEL = 163178.3011 VDWAALS = 87880.7148 EELEC = -1234691.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 48978.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702972.3434 EKtot = 193138.1029 EPtot = -896110.4463 BOND = 10057.2231 ANGLE = 26288.6147 DIHED = 37923.3797 1-4 NB = 12573.9308 1-4 EEL = 163032.5899 VDWAALS = 88174.2779 EELEC = -1234160.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 48979.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702969.6315 EKtot = 193629.3563 EPtot = -896598.9878 BOND = 10028.9104 ANGLE = 26295.0060 DIHED = 37965.0829 1-4 NB = 12631.8556 1-4 EEL = 163132.1935 VDWAALS = 88418.0514 EELEC = -1235070.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 48980.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702975.3579 EKtot = 193971.2417 EPtot = -896946.5996 BOND = 9683.4230 ANGLE = 26262.3172 DIHED = 37872.9447 1-4 NB = 12578.8944 1-4 EEL = 163108.7601 VDWAALS = 88101.7317 EELEC = -1234554.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 48981.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702971.6936 EKtot = 193801.3928 EPtot = -896773.0863 BOND = 9918.4082 ANGLE = 26217.0814 DIHED = 38000.7750 1-4 NB = 12676.4117 1-4 EEL = 162898.0835 VDWAALS = 87967.3821 EELEC = -1234451.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 48982.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702970.5961 EKtot = 193305.1707 EPtot = -896275.7668 BOND = 9997.9077 ANGLE = 26302.4431 DIHED = 37829.1326 1-4 NB = 12586.6522 1-4 EEL = 163068.1782 VDWAALS = 88145.6102 EELEC = -1234205.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 48983.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702974.4221 EKtot = 193546.9955 EPtot = -896521.4177 BOND = 9883.7629 ANGLE = 26126.4431 DIHED = 37818.7956 1-4 NB = 12580.9237 1-4 EEL = 163007.2776 VDWAALS = 87961.6128 EELEC = -1233900.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 48984.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702972.0977 EKtot = 193798.0110 EPtot = -896770.1086 BOND = 9918.3073 ANGLE = 26376.0015 DIHED = 37937.0249 1-4 NB = 12607.2462 1-4 EEL = 162937.4038 VDWAALS = 88197.2826 EELEC = -1234743.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 48985.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702976.1674 EKtot = 194019.6438 EPtot = -896995.8113 BOND = 10062.3822 ANGLE = 26130.1644 DIHED = 37836.3129 1-4 NB = 12559.7406 1-4 EEL = 162961.9387 VDWAALS = 87366.8215 EELEC = -1233913.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 48986.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702971.0012 EKtot = 193533.4712 EPtot = -896504.4724 BOND = 9826.9107 ANGLE = 26343.0782 DIHED = 37875.1551 1-4 NB = 12569.6345 1-4 EEL = 163002.7466 VDWAALS = 88870.1027 EELEC = -1234992.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 48987.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702972.1253 EKtot = 194098.7076 EPtot = -897070.8329 BOND = 9825.1265 ANGLE = 26258.8192 DIHED = 38059.0574 1-4 NB = 12585.6903 1-4 EEL = 163163.6405 VDWAALS = 88901.7929 EELEC = -1235864.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 48988.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702970.7442 EKtot = 193767.1745 EPtot = -896737.9186 BOND = 9857.6196 ANGLE = 26202.1594 DIHED = 37888.8226 1-4 NB = 12584.9164 1-4 EEL = 163064.4546 VDWAALS = 87507.3439 EELEC = -1233843.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 48989.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702970.7577 EKtot = 194172.5090 EPtot = -897143.2667 BOND = 9883.1398 ANGLE = 26144.3772 DIHED = 37961.0837 1-4 NB = 12544.8652 1-4 EEL = 163231.4375 VDWAALS = 87347.1444 EELEC = -1234255.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 48990.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702973.0326 EKtot = 193448.4526 EPtot = -896421.4852 BOND = 9894.4844 ANGLE = 26108.7719 DIHED = 38024.7200 1-4 NB = 12578.4488 1-4 EEL = 163128.3522 VDWAALS = 88380.8879 EELEC = -1234537.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 48991.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702973.8123 EKtot = 193511.9398 EPtot = -896485.7521 BOND = 9791.1891 ANGLE = 26226.4284 DIHED = 37945.5724 1-4 NB = 12656.0133 1-4 EEL = 163068.1590 VDWAALS = 87417.1629 EELEC = -1233590.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 48992.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702972.3825 EKtot = 193632.1834 EPtot = -896604.5659 BOND = 9834.4377 ANGLE = 26382.0151 DIHED = 37952.4877 1-4 NB = 12588.0513 1-4 EEL = 162991.2064 VDWAALS = 87893.8102 EELEC = -1234246.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 48993.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702974.8435 EKtot = 193811.7148 EPtot = -896786.5582 BOND = 9885.1968 ANGLE = 26232.3383 DIHED = 37882.7756 1-4 NB = 12595.3562 1-4 EEL = 163113.2308 VDWAALS = 87228.5988 EELEC = -1233724.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 48994.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702972.3777 EKtot = 193950.1062 EPtot = -896922.4839 BOND = 9839.1203 ANGLE = 26280.5077 DIHED = 37889.6280 1-4 NB = 12652.2029 1-4 EEL = 162959.9598 VDWAALS = 87992.7325 EELEC = -1234536.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 48995.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -702973.7955 EKtot = 194287.1997 EPtot = -897260.9952 BOND = 9763.8378 ANGLE = 26308.9935 DIHED = 37864.8104 1-4 NB = 12652.0966 1-4 EEL = 163229.2033 VDWAALS = 88336.8884 EELEC = -1235416.8252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 48996.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702974.5645 EKtot = 193473.0211 EPtot = -896447.5856 BOND = 9977.1609 ANGLE = 26246.4580 DIHED = 37983.4514 1-4 NB = 12546.7512 1-4 EEL = 162863.5320 VDWAALS = 87731.9408 EELEC = -1233796.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 48997.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702974.1638 EKtot = 194040.7371 EPtot = -897014.9009 BOND = 9794.8845 ANGLE = 26318.9691 DIHED = 37823.5745 1-4 NB = 12688.5039 1-4 EEL = 163073.9011 VDWAALS = 87847.7553 EELEC = -1234562.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 48998.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702974.4533 EKtot = 194244.0143 EPtot = -897218.4676 BOND = 9897.9964 ANGLE = 26434.1715 DIHED = 37988.0502 1-4 NB = 12609.7132 1-4 EEL = 162901.6636 VDWAALS = 88330.2932 EELEC = -1235380.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 48999.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702972.6679 EKtot = 193856.9974 EPtot = -896829.6653 BOND = 9988.0313 ANGLE = 26180.7250 DIHED = 37932.0694 1-4 NB = 12639.1078 1-4 EEL = 163012.5637 VDWAALS = 87190.6582 EELEC = -1233772.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 49000.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702973.8429 EKtot = 193113.5841 EPtot = -896087.4270 BOND = 9908.4700 ANGLE = 26370.3361 DIHED = 37862.0143 1-4 NB = 12563.9327 1-4 EEL = 163090.0762 VDWAALS = 88604.4190 EELEC = -1234486.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 49001.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702973.5222 EKtot = 194061.3462 EPtot = -897034.8684 BOND = 9952.0165 ANGLE = 26196.5359 DIHED = 37842.3003 1-4 NB = 12717.3468 1-4 EEL = 163221.9198 VDWAALS = 88354.5378 EELEC = -1235319.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 49002.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702977.0536 EKtot = 193790.1629 EPtot = -896767.2165 BOND = 9846.6090 ANGLE = 26133.1030 DIHED = 37925.2714 1-4 NB = 12695.0508 1-4 EEL = 163190.4932 VDWAALS = 87984.9523 EELEC = -1234542.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 49003.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702976.0097 EKtot = 193314.4058 EPtot = -896290.4155 BOND = 9842.4553 ANGLE = 26218.6273 DIHED = 37999.9891 1-4 NB = 12625.4993 1-4 EEL = 163183.5174 VDWAALS = 88983.6268 EELEC = -1235144.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 49004.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702973.3586 EKtot = 193766.0871 EPtot = -896739.4457 BOND = 9808.3541 ANGLE = 26134.3782 DIHED = 37938.9392 1-4 NB = 12669.7264 1-4 EEL = 163263.5811 VDWAALS = 87815.1921 EELEC = -1234369.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 49005.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702972.3818 EKtot = 193549.1761 EPtot = -896521.5579 BOND = 9975.0618 ANGLE = 26129.4632 DIHED = 37990.1162 1-4 NB = 12598.3007 1-4 EEL = 163050.8854 VDWAALS = 88341.9757 EELEC = -1234607.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 49006.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702971.6585 EKtot = 193980.9624 EPtot = -896952.6209 BOND = 9818.7893 ANGLE = 26358.0381 DIHED = 37965.9402 1-4 NB = 12676.3538 1-4 EEL = 163185.2082 VDWAALS = 87989.2042 EELEC = -1234946.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 49007.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702974.7305 EKtot = 193817.6290 EPtot = -896792.3595 BOND = 10033.9747 ANGLE = 26311.4533 DIHED = 38124.0865 1-4 NB = 12641.0324 1-4 EEL = 163140.7463 VDWAALS = 88184.7057 EELEC = -1235228.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 49008.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702973.2683 EKtot = 193844.7104 EPtot = -896817.9787 BOND = 10089.4247 ANGLE = 26391.3762 DIHED = 37968.6423 1-4 NB = 12672.9670 1-4 EEL = 163156.3558 VDWAALS = 88432.6215 EELEC = -1235529.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 49009.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702972.2044 EKtot = 194082.2332 EPtot = -897054.4376 BOND = 9936.6872 ANGLE = 26295.3918 DIHED = 38011.2596 1-4 NB = 12597.5475 1-4 EEL = 163012.3128 VDWAALS = 87942.8373 EELEC = -1234850.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 49010.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702975.1512 EKtot = 193886.2830 EPtot = -896861.4342 BOND = 10007.5420 ANGLE = 26384.4498 DIHED = 37957.5183 1-4 NB = 12635.3045 1-4 EEL = 162911.1276 VDWAALS = 87841.7010 EELEC = -1234599.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 49011.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702975.4901 EKtot = 193472.6583 EPtot = -896448.1484 BOND = 9950.1349 ANGLE = 26040.7729 DIHED = 37960.5634 1-4 NB = 12690.5925 1-4 EEL = 163293.0709 VDWAALS = 88086.8092 EELEC = -1234470.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 49012.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702970.8040 EKtot = 193559.7804 EPtot = -896530.5844 BOND = 9921.2134 ANGLE = 26399.4253 DIHED = 37950.8679 1-4 NB = 12623.0002 1-4 EEL = 163069.6837 VDWAALS = 87437.1118 EELEC = -1233931.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 49013.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702971.9056 EKtot = 193712.8397 EPtot = -896684.7453 BOND = 9991.9827 ANGLE = 26274.7681 DIHED = 37906.1363 1-4 NB = 12607.1631 1-4 EEL = 163109.0914 VDWAALS = 88128.9471 EELEC = -1234702.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 49014.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702973.4849 EKtot = 193879.8451 EPtot = -896853.3300 BOND = 9998.8585 ANGLE = 26121.8326 DIHED = 37885.2565 1-4 NB = 12601.9447 1-4 EEL = 163225.1769 VDWAALS = 87983.2376 EELEC = -1234669.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 49015.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702970.5770 EKtot = 193933.1983 EPtot = -896903.7753 BOND = 9880.9396 ANGLE = 26183.0006 DIHED = 37964.4688 1-4 NB = 12696.9694 1-4 EEL = 163124.7343 VDWAALS = 88035.9997 EELEC = -1234789.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 49016.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702970.8801 EKtot = 193925.3910 EPtot = -896896.2710 BOND = 9908.4928 ANGLE = 26352.7841 DIHED = 37876.4597 1-4 NB = 12659.9259 1-4 EEL = 163310.8676 VDWAALS = 88121.1639 EELEC = -1235125.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 49017.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702973.8863 EKtot = 194355.4190 EPtot = -897329.3053 BOND = 9934.1432 ANGLE = 26225.5287 DIHED = 37979.0690 1-4 NB = 12609.6412 1-4 EEL = 163193.1347 VDWAALS = 88146.4337 EELEC = -1235417.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 49018.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702972.1017 EKtot = 193736.3694 EPtot = -896708.4711 BOND = 9987.8668 ANGLE = 26204.0045 DIHED = 37967.6766 1-4 NB = 12590.4022 1-4 EEL = 162842.9397 VDWAALS = 88182.3066 EELEC = -1234483.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 49019.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702971.6925 EKtot = 193817.9474 EPtot = -896789.6399 BOND = 10004.4302 ANGLE = 26188.8602 DIHED = 37960.8914 1-4 NB = 12596.2954 1-4 EEL = 163076.7684 VDWAALS = 88182.4740 EELEC = -1234799.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 49020.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702971.7225 EKtot = 193847.7508 EPtot = -896819.4733 BOND = 9959.8444 ANGLE = 26303.5486 DIHED = 38020.0052 1-4 NB = 12617.9267 1-4 EEL = 163277.9013 VDWAALS = 87767.8211 EELEC = -1234766.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 49021.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702970.6482 EKtot = 193688.0832 EPtot = -896658.7314 BOND = 9972.7118 ANGLE = 26476.1280 DIHED = 37913.4172 1-4 NB = 12675.8661 1-4 EEL = 163107.1834 VDWAALS = 88052.1374 EELEC = -1234856.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 49022.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702971.9510 EKtot = 193899.8623 EPtot = -896871.8133 BOND = 9894.9458 ANGLE = 26551.3446 DIHED = 37870.6302 1-4 NB = 12622.7941 1-4 EEL = 163075.8044 VDWAALS = 88046.9114 EELEC = -1234934.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 49023.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702972.4335 EKtot = 193606.9689 EPtot = -896579.4024 BOND = 9968.3391 ANGLE = 26236.4522 DIHED = 37903.3079 1-4 NB = 12608.7464 1-4 EEL = 162992.0967 VDWAALS = 88265.7022 EELEC = -1234554.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 49024.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702969.7997 EKtot = 193545.1367 EPtot = -896514.9365 BOND = 10045.0417 ANGLE = 26340.1673 DIHED = 37997.1208 1-4 NB = 12601.7213 1-4 EEL = 162939.7981 VDWAALS = 87829.6156 EELEC = -1234268.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 49025.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702976.2828 EKtot = 193851.8699 EPtot = -896828.1528 BOND = 9909.2782 ANGLE = 26185.0925 DIHED = 37930.6638 1-4 NB = 12559.5058 1-4 EEL = 162884.7062 VDWAALS = 87179.3636 EELEC = -1233476.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 49026.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702971.5600 EKtot = 193310.8129 EPtot = -896282.3729 BOND = 9999.7661 ANGLE = 26217.4128 DIHED = 37915.5900 1-4 NB = 12633.2281 1-4 EEL = 163169.2390 VDWAALS = 88095.6015 EELEC = -1234313.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 49027.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702975.3166 EKtot = 194243.1103 EPtot = -897218.4269 BOND = 9862.9294 ANGLE = 26249.0571 DIHED = 37901.2218 1-4 NB = 12539.5108 1-4 EEL = 162997.4147 VDWAALS = 88015.0513 EELEC = -1234783.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 49028.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702972.2016 EKtot = 193872.5295 EPtot = -896844.7311 BOND = 9967.9476 ANGLE = 26232.6538 DIHED = 37852.9177 1-4 NB = 12616.2560 1-4 EEL = 163169.9545 VDWAALS = 87961.6684 EELEC = -1234646.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 49029.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702972.1708 EKtot = 193780.4998 EPtot = -896752.6707 BOND = 9973.2328 ANGLE = 26060.3483 DIHED = 37923.1802 1-4 NB = 12710.4942 1-4 EEL = 163142.8619 VDWAALS = 88224.9642 EELEC = -1234787.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 49030.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702975.1278 EKtot = 193887.5994 EPtot = -896862.7272 BOND = 9882.3118 ANGLE = 26253.2657 DIHED = 37851.6649 1-4 NB = 12624.3253 1-4 EEL = 163179.3154 VDWAALS = 87689.1291 EELEC = -1234342.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 49031.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702976.1109 EKtot = 193549.0727 EPtot = -896525.1836 BOND = 9788.7019 ANGLE = 26093.6032 DIHED = 37928.5533 1-4 NB = 12677.5644 1-4 EEL = 163321.9932 VDWAALS = 87383.1004 EELEC = -1233718.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 49032.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702975.9146 EKtot = 193528.9023 EPtot = -896504.8169 BOND = 9811.3481 ANGLE = 26226.2824 DIHED = 37999.4487 1-4 NB = 12706.3911 1-4 EEL = 163182.6655 VDWAALS = 87729.2472 EELEC = -1234160.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 49033.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702971.0913 EKtot = 193520.3814 EPtot = -896491.4728 BOND = 9808.0236 ANGLE = 26327.4297 DIHED = 37991.5006 1-4 NB = 12648.4976 1-4 EEL = 163004.9993 VDWAALS = 89140.7486 EELEC = -1235412.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 49034.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702974.2474 EKtot = 193829.1275 EPtot = -896803.3749 BOND = 9852.7672 ANGLE = 26195.8040 DIHED = 37913.2744 1-4 NB = 12567.8564 1-4 EEL = 163127.3508 VDWAALS = 88107.9452 EELEC = -1234568.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 49035.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702975.0167 EKtot = 194061.3467 EPtot = -897036.3634 BOND = 9881.2670 ANGLE = 26119.6573 DIHED = 38056.2577 1-4 NB = 12676.4256 1-4 EEL = 163223.0188 VDWAALS = 88355.7280 EELEC = -1235348.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 49036.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702974.6369 EKtot = 193923.8434 EPtot = -896898.4803 BOND = 9985.1417 ANGLE = 26179.7636 DIHED = 38009.5859 1-4 NB = 12608.4504 1-4 EEL = 163028.1129 VDWAALS = 88799.0104 EELEC = -1235508.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 49037.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702973.1885 EKtot = 193613.9815 EPtot = -896587.1700 BOND = 10036.4803 ANGLE = 26074.8742 DIHED = 37847.9280 1-4 NB = 12642.8170 1-4 EEL = 163035.7725 VDWAALS = 88843.1224 EELEC = -1235068.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 49038.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702972.0030 EKtot = 193584.3023 EPtot = -896556.3053 BOND = 9825.6045 ANGLE = 26360.1663 DIHED = 37970.0911 1-4 NB = 12562.4371 1-4 EEL = 162981.6726 VDWAALS = 88813.5284 EELEC = -1235069.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 49039.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -702969.8012 EKtot = 193008.4270 EPtot = -895978.2282 BOND = 9920.1187 ANGLE = 26219.3336 DIHED = 38046.5193 1-4 NB = 12643.7211 1-4 EEL = 163067.1606 VDWAALS = 88379.1649 EELEC = -1234254.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 49040.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702972.4297 EKtot = 193468.0728 EPtot = -896440.5025 BOND = 9925.2413 ANGLE = 26019.6461 DIHED = 37999.3012 1-4 NB = 12607.2236 1-4 EEL = 163031.1652 VDWAALS = 88265.2603 EELEC = -1234288.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 49041.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702971.8416 EKtot = 193700.7004 EPtot = -896672.5421 BOND = 9948.3633 ANGLE = 26175.6212 DIHED = 38016.7572 1-4 NB = 12663.5690 1-4 EEL = 163092.6373 VDWAALS = 87876.3544 EELEC = -1234445.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 49042.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702975.1547 EKtot = 193823.5631 EPtot = -896798.7178 BOND = 10024.4484 ANGLE = 25951.1091 DIHED = 37975.3061 1-4 NB = 12723.7059 1-4 EEL = 163035.8850 VDWAALS = 88210.5177 EELEC = -1234719.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 49043.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702971.7850 EKtot = 193612.2633 EPtot = -896584.0483 BOND = 9964.9035 ANGLE = 26300.6760 DIHED = 38083.6726 1-4 NB = 12663.6904 1-4 EEL = 162937.4898 VDWAALS = 87333.1321 EELEC = -1233867.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 49044.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702974.1084 EKtot = 193685.3626 EPtot = -896659.4711 BOND = 9890.1547 ANGLE = 26226.3824 DIHED = 37898.0602 1-4 NB = 12650.0979 1-4 EEL = 163236.1388 VDWAALS = 88121.7410 EELEC = -1234682.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 49045.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702970.0495 EKtot = 193660.6693 EPtot = -896630.7188 BOND = 9896.4099 ANGLE = 26265.3664 DIHED = 37899.2370 1-4 NB = 12656.6883 1-4 EEL = 163110.8241 VDWAALS = 87639.7641 EELEC = -1234099.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 49046.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702974.1997 EKtot = 193853.2388 EPtot = -896827.4385 BOND = 9965.7110 ANGLE = 26244.9293 DIHED = 37975.1838 1-4 NB = 12675.6881 1-4 EEL = 163091.4059 VDWAALS = 88438.3434 EELEC = -1235218.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 49047.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702974.3217 EKtot = 193824.2585 EPtot = -896798.5802 BOND = 9698.0784 ANGLE = 26432.1541 DIHED = 38046.3388 1-4 NB = 12689.6178 1-4 EEL = 163104.4264 VDWAALS = 87216.8514 EELEC = -1233986.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 49048.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702972.4935 EKtot = 193792.2943 EPtot = -896764.7878 BOND = 9840.9195 ANGLE = 26262.4392 DIHED = 37969.1364 1-4 NB = 12703.6736 1-4 EEL = 163146.0557 VDWAALS = 87515.3888 EELEC = -1234202.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 49049.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702975.7226 EKtot = 193546.5053 EPtot = -896522.2279 BOND = 9946.6936 ANGLE = 26208.7829 DIHED = 37831.0487 1-4 NB = 12618.9873 1-4 EEL = 163052.2714 VDWAALS = 87091.5721 EELEC = -1233271.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 49050.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702971.9136 EKtot = 193568.8251 EPtot = -896540.7387 BOND = 9893.2413 ANGLE = 26213.5064 DIHED = 37859.5457 1-4 NB = 12727.2526 1-4 EEL = 163145.5273 VDWAALS = 87723.3450 EELEC = -1234103.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 49051.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702975.9613 EKtot = 193893.1598 EPtot = -896869.1211 BOND = 9839.6816 ANGLE = 26204.4382 DIHED = 37880.7940 1-4 NB = 12704.7431 1-4 EEL = 162931.4017 VDWAALS = 88032.6379 EELEC = -1234462.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 49052.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702971.7014 EKtot = 193180.3266 EPtot = -896152.0280 BOND = 10180.5493 ANGLE = 26245.3625 DIHED = 37901.4851 1-4 NB = 12606.2441 1-4 EEL = 162934.7690 VDWAALS = 87444.2838 EELEC = -1233464.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 49053.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702976.8795 EKtot = 194148.4702 EPtot = -897125.3497 BOND = 9918.0390 ANGLE = 26455.2987 DIHED = 37959.6987 1-4 NB = 12603.3886 1-4 EEL = 163018.3195 VDWAALS = 87653.1067 EELEC = -1234733.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 49054.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -702975.2494 EKtot = 193187.4526 EPtot = -896162.7019 BOND = 9932.7407 ANGLE = 26417.1166 DIHED = 37893.0037 1-4 NB = 12589.4121 1-4 EEL = 162994.6185 VDWAALS = 87726.5740 EELEC = -1233716.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 49055.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702976.7315 EKtot = 193908.1614 EPtot = -896884.8929 BOND = 9947.0622 ANGLE = 26426.4466 DIHED = 37901.2657 1-4 NB = 12543.3586 1-4 EEL = 163011.6440 VDWAALS = 87616.8690 EELEC = -1234331.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 49056.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702975.2436 EKtot = 193866.5193 EPtot = -896841.7629 BOND = 10001.0855 ANGLE = 26363.4692 DIHED = 37914.9158 1-4 NB = 12592.8769 1-4 EEL = 162991.2675 VDWAALS = 87662.9162 EELEC = -1234368.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 49057.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702971.8170 EKtot = 193802.6473 EPtot = -896774.4642 BOND = 9965.2378 ANGLE = 26276.4211 DIHED = 37876.4946 1-4 NB = 12622.8420 1-4 EEL = 163122.1188 VDWAALS = 87391.0022 EELEC = -1234028.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 49058.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702977.7883 EKtot = 193680.4591 EPtot = -896658.2474 BOND = 9894.2403 ANGLE = 26207.1972 DIHED = 37873.3297 1-4 NB = 12662.4176 1-4 EEL = 163134.5989 VDWAALS = 88246.6735 EELEC = -1234676.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 49059.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702977.1611 EKtot = 193456.4870 EPtot = -896433.6481 BOND = 10016.0928 ANGLE = 26237.9113 DIHED = 37889.2748 1-4 NB = 12574.7623 1-4 EEL = 163054.8534 VDWAALS = 87776.9383 EELEC = -1233983.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 49060.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702971.4798 EKtot = 193648.5048 EPtot = -896619.9846 BOND = 9997.9674 ANGLE = 26310.3763 DIHED = 37911.2487 1-4 NB = 12680.4288 1-4 EEL = 163239.7580 VDWAALS = 88096.9559 EELEC = -1234856.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 49061.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702976.5900 EKtot = 194218.4472 EPtot = -897195.0372 BOND = 9761.2854 ANGLE = 26197.8444 DIHED = 37898.2154 1-4 NB = 12634.6802 1-4 EEL = 163034.6327 VDWAALS = 88275.5038 EELEC = -1234997.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 49062.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702975.0193 EKtot = 193872.4018 EPtot = -896847.4211 BOND = 9908.9904 ANGLE = 26129.3770 DIHED = 37970.1112 1-4 NB = 12610.9217 1-4 EEL = 163078.5586 VDWAALS = 88320.8215 EELEC = -1234866.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 49063.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702974.3900 EKtot = 194057.4659 EPtot = -897031.8559 BOND = 10041.2117 ANGLE = 26211.5502 DIHED = 37855.4048 1-4 NB = 12624.0349 1-4 EEL = 163187.3853 VDWAALS = 87771.7545 EELEC = -1234723.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 49064.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702978.0721 EKtot = 193583.5760 EPtot = -896561.6481 BOND = 9774.3700 ANGLE = 26323.9409 DIHED = 37961.1744 1-4 NB = 12630.7723 1-4 EEL = 163201.1554 VDWAALS = 88091.2135 EELEC = -1234544.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 49065.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702978.9177 EKtot = 193788.2739 EPtot = -896767.1916 BOND = 9999.2464 ANGLE = 26135.1496 DIHED = 38076.1337 1-4 NB = 12657.9131 1-4 EEL = 163233.9839 VDWAALS = 88464.6578 EELEC = -1235334.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 49066.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702972.2512 EKtot = 193672.9109 EPtot = -896645.1620 BOND = 10021.0133 ANGLE = 26350.5614 DIHED = 37942.0428 1-4 NB = 12630.7042 1-4 EEL = 163143.9899 VDWAALS = 87309.8733 EELEC = -1234043.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 49067.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702972.7910 EKtot = 193332.6457 EPtot = -896305.4367 BOND = 9916.3010 ANGLE = 26307.2421 DIHED = 37989.5305 1-4 NB = 12548.4494 1-4 EEL = 162872.8331 VDWAALS = 87774.6876 EELEC = -1233714.4804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 49068.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702975.8716 EKtot = 193910.3587 EPtot = -896886.2302 BOND = 9858.6868 ANGLE = 26326.0140 DIHED = 37930.7711 1-4 NB = 12601.2116 1-4 EEL = 163007.6383 VDWAALS = 87629.3624 EELEC = -1234239.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 49069.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702974.2416 EKtot = 193896.0603 EPtot = -896870.3019 BOND = 9874.8924 ANGLE = 26272.1715 DIHED = 37954.0021 1-4 NB = 12655.9624 1-4 EEL = 162923.4827 VDWAALS = 87721.8714 EELEC = -1234272.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 49070.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702977.6386 EKtot = 194098.6044 EPtot = -897076.2430 BOND = 10032.6024 ANGLE = 26239.8013 DIHED = 37998.0092 1-4 NB = 12634.6848 1-4 EEL = 163086.7081 VDWAALS = 88456.9578 EELEC = -1235525.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 49071.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702977.9933 EKtot = 194114.6545 EPtot = -897092.6478 BOND = 10012.2149 ANGLE = 26058.8503 DIHED = 37945.6224 1-4 NB = 12591.3001 1-4 EEL = 163047.3186 VDWAALS = 88216.1105 EELEC = -1234964.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 49072.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702975.2191 EKtot = 193731.0083 EPtot = -896706.2274 BOND = 10045.5799 ANGLE = 26294.5820 DIHED = 37917.0884 1-4 NB = 12674.4248 1-4 EEL = 163005.8766 VDWAALS = 88013.8314 EELEC = -1234657.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 49073.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702975.2700 EKtot = 193850.6683 EPtot = -896825.9383 BOND = 9992.9849 ANGLE = 26257.4959 DIHED = 37942.3032 1-4 NB = 12564.1979 1-4 EEL = 163092.2766 VDWAALS = 87520.6614 EELEC = -1234195.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 49074.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702978.3643 EKtot = 193563.6742 EPtot = -896542.0385 BOND = 10048.1251 ANGLE = 26316.7641 DIHED = 37981.4910 1-4 NB = 12568.9088 1-4 EEL = 162953.9737 VDWAALS = 88868.4844 EELEC = -1235279.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 49075.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702974.2990 EKtot = 193453.4207 EPtot = -896427.7197 BOND = 10038.9909 ANGLE = 26310.0389 DIHED = 37842.1757 1-4 NB = 12688.9701 1-4 EEL = 163060.9201 VDWAALS = 87634.4734 EELEC = -1234003.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 49076.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702972.3233 EKtot = 193312.0233 EPtot = -896284.3466 BOND = 9795.8840 ANGLE = 26256.9296 DIHED = 37894.8070 1-4 NB = 12689.5000 1-4 EEL = 163184.4216 VDWAALS = 87706.2241 EELEC = -1233812.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 49077.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702973.0444 EKtot = 193660.3773 EPtot = -896633.4217 BOND = 9837.7749 ANGLE = 26435.5717 DIHED = 37882.3031 1-4 NB = 12617.6248 1-4 EEL = 162965.7725 VDWAALS = 87694.3472 EELEC = -1234066.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 49078.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702971.1759 EKtot = 193270.0542 EPtot = -896241.2301 BOND = 9961.9641 ANGLE = 26300.4331 DIHED = 37886.9323 1-4 NB = 12717.2460 1-4 EEL = 163112.9646 VDWAALS = 87985.8679 EELEC = -1234206.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 49079.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702975.3379 EKtot = 193865.2204 EPtot = -896840.5583 BOND = 9987.9627 ANGLE = 26176.7327 DIHED = 37976.0332 1-4 NB = 12656.6762 1-4 EEL = 163100.1010 VDWAALS = 87267.2956 EELEC = -1234005.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 49080.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702976.1084 EKtot = 194305.4950 EPtot = -897281.6034 BOND = 9851.3662 ANGLE = 26254.6309 DIHED = 37941.5401 1-4 NB = 12628.2300 1-4 EEL = 163032.6508 VDWAALS = 88007.4689 EELEC = -1234997.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 49081.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702974.0625 EKtot = 193313.8544 EPtot = -896287.9170 BOND = 9883.5819 ANGLE = 26323.2583 DIHED = 37985.1483 1-4 NB = 12604.6070 1-4 EEL = 162878.4929 VDWAALS = 87639.5609 EELEC = -1233602.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 49082.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702971.2506 EKtot = 193624.9778 EPtot = -896596.2283 BOND = 10077.9646 ANGLE = 26264.9288 DIHED = 37910.2468 1-4 NB = 12539.5950 1-4 EEL = 162960.8137 VDWAALS = 88046.8336 EELEC = -1234396.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 49083.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702974.4187 EKtot = 193356.9988 EPtot = -896331.4175 BOND = 9970.9289 ANGLE = 26033.1035 DIHED = 37914.2817 1-4 NB = 12634.2311 1-4 EEL = 163122.2492 VDWAALS = 88467.3574 EELEC = -1234473.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 49084.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702973.2931 EKtot = 193533.0604 EPtot = -896506.3535 BOND = 9955.2014 ANGLE = 26247.5428 DIHED = 37833.5064 1-4 NB = 12608.7752 1-4 EEL = 163212.3290 VDWAALS = 87694.1629 EELEC = -1234057.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 49085.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702974.3208 EKtot = 193730.7564 EPtot = -896705.0772 BOND = 10014.9438 ANGLE = 26207.3414 DIHED = 37964.4148 1-4 NB = 12605.0270 1-4 EEL = 163157.7398 VDWAALS = 88111.5874 EELEC = -1234766.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 49086.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702974.6700 EKtot = 193650.5665 EPtot = -896625.2365 BOND = 9966.9322 ANGLE = 26290.9821 DIHED = 37855.7744 1-4 NB = 12563.2575 1-4 EEL = 163045.9126 VDWAALS = 87936.7570 EELEC = -1234284.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 49087.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702975.5103 EKtot = 194204.8882 EPtot = -897180.3985 BOND = 9829.6320 ANGLE = 26177.6239 DIHED = 37921.6859 1-4 NB = 12598.3433 1-4 EEL = 163269.3016 VDWAALS = 88601.5046 EELEC = -1235578.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 49088.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702974.3094 EKtot = 193678.1177 EPtot = -896652.4272 BOND = 9926.5790 ANGLE = 26183.9211 DIHED = 37918.0919 1-4 NB = 12711.1740 1-4 EEL = 163168.7387 VDWAALS = 87148.9755 EELEC = -1233709.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 49089.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702976.6507 EKtot = 193517.2735 EPtot = -896493.9242 BOND = 10055.0593 ANGLE = 26403.0022 DIHED = 37945.0589 1-4 NB = 12588.4805 1-4 EEL = 162939.2526 VDWAALS = 87534.8093 EELEC = -1233959.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 49090.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702976.2618 EKtot = 193469.9339 EPtot = -896446.1957 BOND = 9929.7029 ANGLE = 26187.4531 DIHED = 37886.6794 1-4 NB = 12572.3771 1-4 EEL = 163304.9319 VDWAALS = 87846.8544 EELEC = -1234174.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 49091.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702973.8456 EKtot = 193840.1435 EPtot = -896813.9891 BOND = 9798.7017 ANGLE = 26295.6259 DIHED = 37920.6729 1-4 NB = 12627.4491 1-4 EEL = 163199.2024 VDWAALS = 88267.4811 EELEC = -1234923.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 49092.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702972.5167 EKtot = 193606.7774 EPtot = -896579.2941 BOND = 10048.6094 ANGLE = 26191.7268 DIHED = 37902.1808 1-4 NB = 12655.4630 1-4 EEL = 163209.5907 VDWAALS = 87781.2700 EELEC = -1234368.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 49093.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702972.3892 EKtot = 193775.4835 EPtot = -896747.8727 BOND = 10007.6251 ANGLE = 26344.1679 DIHED = 37945.8636 1-4 NB = 12582.6015 1-4 EEL = 163000.1688 VDWAALS = 88707.6303 EELEC = -1235335.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 49094.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702975.0433 EKtot = 193468.4873 EPtot = -896443.5306 BOND = 10078.8024 ANGLE = 26403.2279 DIHED = 37911.6851 1-4 NB = 12613.7231 1-4 EEL = 162847.2332 VDWAALS = 87346.8761 EELEC = -1233645.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 49095.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702973.0359 EKtot = 193505.1076 EPtot = -896478.1435 BOND = 9880.9830 ANGLE = 26368.1752 DIHED = 37982.3077 1-4 NB = 12725.4836 1-4 EEL = 163149.1959 VDWAALS = 88821.7000 EELEC = -1235405.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 49096.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702975.0303 EKtot = 193339.8994 EPtot = -896314.9297 BOND = 10003.1302 ANGLE = 26290.9250 DIHED = 37957.5783 1-4 NB = 12652.2883 1-4 EEL = 163024.4712 VDWAALS = 87566.1679 EELEC = -1233809.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 49097.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702972.9848 EKtot = 193436.4745 EPtot = -896409.4593 BOND = 9971.5985 ANGLE = 26295.3059 DIHED = 37962.1281 1-4 NB = 12552.5511 1-4 EEL = 163086.3719 VDWAALS = 88750.5436 EELEC = -1235027.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 49098.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702971.9626 EKtot = 193452.6186 EPtot = -896424.5811 BOND = 9935.9565 ANGLE = 26153.1243 DIHED = 37997.3371 1-4 NB = 12658.1148 1-4 EEL = 163190.1661 VDWAALS = 87721.3398 EELEC = -1234080.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 49099.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702971.0131 EKtot = 193552.5193 EPtot = -896523.5324 BOND = 9838.6076 ANGLE = 26180.6821 DIHED = 37934.4940 1-4 NB = 12629.4263 1-4 EEL = 163362.2912 VDWAALS = 87949.1707 EELEC = -1234418.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 49100.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702973.7086 EKtot = 193855.6628 EPtot = -896829.3714 BOND = 10080.8935 ANGLE = 26173.2169 DIHED = 37846.0400 1-4 NB = 12553.7608 1-4 EEL = 162744.8464 VDWAALS = 87983.8571 EELEC = -1234211.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 49101.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702973.4182 EKtot = 193652.6729 EPtot = -896626.0912 BOND = 9909.9738 ANGLE = 26341.3902 DIHED = 37886.0836 1-4 NB = 12626.5332 1-4 EEL = 162965.8755 VDWAALS = 88151.0394 EELEC = -1234506.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 49102.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702970.5202 EKtot = 193931.7253 EPtot = -896902.2455 BOND = 9937.1879 ANGLE = 26150.6033 DIHED = 37903.7756 1-4 NB = 12639.0966 1-4 EEL = 163298.9428 VDWAALS = 87886.8069 EELEC = -1234718.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 49103.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702974.4025 EKtot = 194044.6159 EPtot = -897019.0184 BOND = 9899.5137 ANGLE = 26154.6692 DIHED = 37898.8577 1-4 NB = 12608.1306 1-4 EEL = 163236.5302 VDWAALS = 88489.4679 EELEC = -1235306.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 49104.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702973.1468 EKtot = 193935.2261 EPtot = -896908.3729 BOND = 9732.2482 ANGLE = 26393.5200 DIHED = 37962.7536 1-4 NB = 12641.9999 1-4 EEL = 163161.1614 VDWAALS = 88257.5859 EELEC = -1235057.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 49105.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702974.3475 EKtot = 193903.2686 EPtot = -896877.6161 BOND = 9931.2823 ANGLE = 26245.9475 DIHED = 37935.3871 1-4 NB = 12604.9260 1-4 EEL = 163035.1163 VDWAALS = 88045.4584 EELEC = -1234675.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 49106.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702972.6838 EKtot = 193925.2687 EPtot = -896897.9526 BOND = 9986.8900 ANGLE = 26371.1163 DIHED = 37800.4857 1-4 NB = 12644.5613 1-4 EEL = 163186.5646 VDWAALS = 86656.3170 EELEC = -1233543.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 49107.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702971.7389 EKtot = 193439.3596 EPtot = -896411.0985 BOND = 10003.4568 ANGLE = 26204.1770 DIHED = 37862.9427 1-4 NB = 12588.6353 1-4 EEL = 162997.4962 VDWAALS = 87330.4325 EELEC = -1233398.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 49108.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702972.0039 EKtot = 193831.9877 EPtot = -896803.9916 BOND = 10096.2957 ANGLE = 26254.7214 DIHED = 37866.5042 1-4 NB = 12549.1837 1-4 EEL = 162889.7968 VDWAALS = 87269.7477 EELEC = -1233730.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 49109.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702973.6410 EKtot = 193954.2469 EPtot = -896927.8879 BOND = 9770.9710 ANGLE = 26314.4755 DIHED = 37906.3928 1-4 NB = 12624.9819 1-4 EEL = 163198.1750 VDWAALS = 87381.9595 EELEC = -1234124.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 49110.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702975.3627 EKtot = 193855.5611 EPtot = -896830.9238 BOND = 9876.9977 ANGLE = 26217.6502 DIHED = 37910.6784 1-4 NB = 12667.3673 1-4 EEL = 163197.7096 VDWAALS = 87132.2469 EELEC = -1233833.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 49111.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702976.2864 EKtot = 194195.0478 EPtot = -897171.3342 BOND = 9920.5224 ANGLE = 26295.9392 DIHED = 37935.9969 1-4 NB = 12596.6920 1-4 EEL = 163060.3077 VDWAALS = 87812.5433 EELEC = -1234793.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 49112.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702972.7551 EKtot = 193862.8882 EPtot = -896835.6433 BOND = 9961.6303 ANGLE = 26191.8566 DIHED = 38034.1752 1-4 NB = 12640.2223 1-4 EEL = 163241.7843 VDWAALS = 88766.4149 EELEC = -1235671.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 49113.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702972.3628 EKtot = 194125.8118 EPtot = -897098.1745 BOND = 9823.0614 ANGLE = 26330.9050 DIHED = 37958.0724 1-4 NB = 12558.9594 1-4 EEL = 163244.5007 VDWAALS = 88784.3972 EELEC = -1235798.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 49114.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702972.9458 EKtot = 193724.0067 EPtot = -896696.9525 BOND = 10041.5039 ANGLE = 26110.5366 DIHED = 37884.8712 1-4 NB = 12606.4887 1-4 EEL = 162887.9561 VDWAALS = 87825.0383 EELEC = -1234053.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 49115.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702974.8965 EKtot = 194215.6036 EPtot = -897190.5001 BOND = 9938.3068 ANGLE = 26164.3494 DIHED = 37920.2547 1-4 NB = 12610.3665 1-4 EEL = 163077.9304 VDWAALS = 87833.9330 EELEC = -1234735.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 49116.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.9372 EKtot = 193842.3211 EPtot = -896819.2583 BOND = 9898.0470 ANGLE = 26272.7875 DIHED = 37946.3441 1-4 NB = 12499.5950 1-4 EEL = 162993.3023 VDWAALS = 87678.7192 EELEC = -1234108.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 49117.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702973.8365 EKtot = 193381.5033 EPtot = -896355.3398 BOND = 9955.1803 ANGLE = 26391.1827 DIHED = 37964.7143 1-4 NB = 12592.3204 1-4 EEL = 162852.0976 VDWAALS = 88155.4371 EELEC = -1234266.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 49118.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702974.7696 EKtot = 193873.4010 EPtot = -896848.1706 BOND = 9944.7407 ANGLE = 26410.6045 DIHED = 37769.9352 1-4 NB = 12564.8528 1-4 EEL = 162931.6538 VDWAALS = 87489.5458 EELEC = -1233959.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 49119.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702971.8306 EKtot = 193183.3557 EPtot = -896155.1862 BOND = 9882.2764 ANGLE = 26238.0262 DIHED = 37831.3946 1-4 NB = 12598.1695 1-4 EEL = 163148.3254 VDWAALS = 87464.8877 EELEC = -1233318.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 49120.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702972.2151 EKtot = 193535.1738 EPtot = -896507.3889 BOND = 9993.8532 ANGLE = 26351.8156 DIHED = 37919.4335 1-4 NB = 12589.9058 1-4 EEL = 162935.4852 VDWAALS = 88470.4373 EELEC = -1234768.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 49121.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702971.1815 EKtot = 193386.7365 EPtot = -896357.9179 BOND = 9921.1894 ANGLE = 26261.7186 DIHED = 37951.1953 1-4 NB = 12578.8951 1-4 EEL = 162974.8139 VDWAALS = 88408.4651 EELEC = -1234454.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 49122.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702972.5237 EKtot = 193759.5368 EPtot = -896732.0606 BOND = 10013.6541 ANGLE = 26050.9574 DIHED = 37888.0785 1-4 NB = 12662.1463 1-4 EEL = 163039.8930 VDWAALS = 88586.4398 EELEC = -1234973.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 49123.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702972.0752 EKtot = 193554.7770 EPtot = -896526.8522 BOND = 10063.5851 ANGLE = 26283.5804 DIHED = 37943.8082 1-4 NB = 12608.5861 1-4 EEL = 163059.1129 VDWAALS = 88346.7085 EELEC = -1234832.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 49124.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702974.3086 EKtot = 194028.7256 EPtot = -897003.0343 BOND = 9929.2231 ANGLE = 26311.8580 DIHED = 37860.5255 1-4 NB = 12525.6085 1-4 EEL = 163024.9880 VDWAALS = 87350.2946 EELEC = -1234005.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 49125.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702975.5776 EKtot = 193640.5207 EPtot = -896616.0983 BOND = 9767.6997 ANGLE = 26369.4841 DIHED = 37979.0956 1-4 NB = 12657.2979 1-4 EEL = 163177.0953 VDWAALS = 87229.3907 EELEC = -1233796.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 49126.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702970.4694 EKtot = 193254.5292 EPtot = -896224.9985 BOND = 9993.8343 ANGLE = 26288.6970 DIHED = 38045.0207 1-4 NB = 12579.5908 1-4 EEL = 163021.4396 VDWAALS = 87384.0015 EELEC = -1233537.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 49127.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702976.2548 EKtot = 194042.9912 EPtot = -897019.2460 BOND = 10079.4265 ANGLE = 26058.5908 DIHED = 37878.5994 1-4 NB = 12677.6391 1-4 EEL = 162941.5333 VDWAALS = 88335.9279 EELEC = -1234990.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 49128.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702974.4956 EKtot = 193610.0213 EPtot = -896584.5169 BOND = 9869.0564 ANGLE = 26119.7537 DIHED = 38010.0338 1-4 NB = 12638.6834 1-4 EEL = 162969.2984 VDWAALS = 88364.0904 EELEC = -1234555.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 49129.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702975.9240 EKtot = 193306.8395 EPtot = -896282.7636 BOND = 9981.7844 ANGLE = 26481.5754 DIHED = 37919.8416 1-4 NB = 12607.1639 1-4 EEL = 163013.1963 VDWAALS = 88060.0770 EELEC = -1234346.4022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 49130.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702973.8606 EKtot = 193893.6160 EPtot = -896867.4766 BOND = 9969.3456 ANGLE = 26212.2867 DIHED = 38193.8923 1-4 NB = 12706.1244 1-4 EEL = 163184.9768 VDWAALS = 87639.4255 EELEC = -1234773.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 49131.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702970.9547 EKtot = 193769.8460 EPtot = -896740.8007 BOND = 10036.9572 ANGLE = 26385.5773 DIHED = 38038.3177 1-4 NB = 12516.0032 1-4 EEL = 163228.9134 VDWAALS = 88657.6030 EELEC = -1235604.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 49132.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702976.8156 EKtot = 194030.3015 EPtot = -897007.1171 BOND = 9907.6096 ANGLE = 26237.6599 DIHED = 37874.8329 1-4 NB = 12642.3999 1-4 EEL = 163216.8512 VDWAALS = 88706.2955 EELEC = -1235592.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 49133.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702974.5515 EKtot = 193829.4336 EPtot = -896803.9851 BOND = 9882.0739 ANGLE = 26283.2847 DIHED = 37898.0620 1-4 NB = 12667.5476 1-4 EEL = 163156.7501 VDWAALS = 89038.0026 EELEC = -1235729.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 49134.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702972.8966 EKtot = 193914.1552 EPtot = -896887.0517 BOND = 9907.6877 ANGLE = 26323.5687 DIHED = 37922.8415 1-4 NB = 12587.9250 1-4 EEL = 163216.1575 VDWAALS = 88823.9858 EELEC = -1235669.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 49135.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702973.5394 EKtot = 194081.6449 EPtot = -897055.1843 BOND = 9991.9311 ANGLE = 25891.1724 DIHED = 38022.1478 1-4 NB = 12723.2868 1-4 EEL = 163061.6178 VDWAALS = 87576.6383 EELEC = -1234321.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 49136.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702971.6583 EKtot = 194015.9603 EPtot = -896987.6186 BOND = 9879.1341 ANGLE = 26327.1872 DIHED = 38000.8347 1-4 NB = 12712.2089 1-4 EEL = 163169.6499 VDWAALS = 88095.4163 EELEC = -1235172.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 49137.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702969.5556 EKtot = 193761.7422 EPtot = -896731.2978 BOND = 10070.2914 ANGLE = 26343.3347 DIHED = 37989.0786 1-4 NB = 12606.4453 1-4 EEL = 163348.6667 VDWAALS = 88499.3028 EELEC = -1235588.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 49138.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702979.0934 EKtot = 194402.7700 EPtot = -897381.8634 BOND = 10048.1280 ANGLE = 25952.7873 DIHED = 37883.3192 1-4 NB = 12561.0019 1-4 EEL = 163004.9528 VDWAALS = 89178.2788 EELEC = -1236010.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 49139.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702973.2370 EKtot = 193723.9636 EPtot = -896697.2006 BOND = 9977.5624 ANGLE = 26330.1562 DIHED = 37922.6773 1-4 NB = 12594.6872 1-4 EEL = 163057.1100 VDWAALS = 87535.8684 EELEC = -1234115.2620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 49140.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702974.0215 EKtot = 193495.8263 EPtot = -896469.8478 BOND = 9944.0911 ANGLE = 25941.9048 DIHED = 37942.2887 1-4 NB = 12573.6162 1-4 EEL = 163118.6914 VDWAALS = 87738.9791 EELEC = -1233729.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 49141.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702973.5503 EKtot = 193940.8971 EPtot = -896914.4473 BOND = 9856.1027 ANGLE = 26261.6813 DIHED = 37876.1402 1-4 NB = 12610.4649 1-4 EEL = 163055.5289 VDWAALS = 88308.7598 EELEC = -1234883.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 49142.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702976.4709 EKtot = 193287.9892 EPtot = -896264.4601 BOND = 9857.4212 ANGLE = 26285.6688 DIHED = 37946.4870 1-4 NB = 12655.6052 1-4 EEL = 163100.5909 VDWAALS = 88082.8754 EELEC = -1234193.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 49143.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702972.7562 EKtot = 193667.3925 EPtot = -896640.1487 BOND = 9912.3799 ANGLE = 26204.4908 DIHED = 37936.3891 1-4 NB = 12654.7195 1-4 EEL = 163134.4016 VDWAALS = 87936.2911 EELEC = -1234418.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 49144.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702973.2725 EKtot = 193839.6876 EPtot = -896812.9601 BOND = 9869.2729 ANGLE = 26424.4561 DIHED = 37938.1120 1-4 NB = 12592.9519 1-4 EEL = 163002.0002 VDWAALS = 87986.9823 EELEC = -1234626.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 49145.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702978.0651 EKtot = 193909.1039 EPtot = -896887.1689 BOND = 9904.2173 ANGLE = 25962.9986 DIHED = 37916.1871 1-4 NB = 12676.2073 1-4 EEL = 163251.6637 VDWAALS = 87311.0978 EELEC = -1233909.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 49146.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702975.9600 EKtot = 193909.9508 EPtot = -896885.9107 BOND = 9833.5774 ANGLE = 26407.1382 DIHED = 37787.2952 1-4 NB = 12692.7636 1-4 EEL = 163308.3015 VDWAALS = 87616.8578 EELEC = -1234531.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 49147.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702974.2559 EKtot = 193893.2490 EPtot = -896867.5049 BOND = 9871.6629 ANGLE = 26113.6891 DIHED = 37945.9098 1-4 NB = 12562.3632 1-4 EEL = 163141.6159 VDWAALS = 87132.8767 EELEC = -1233635.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 49148.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702974.7271 EKtot = 194047.5340 EPtot = -897022.2610 BOND = 9973.0339 ANGLE = 26180.5312 DIHED = 37893.2707 1-4 NB = 12540.6527 1-4 EEL = 163033.9727 VDWAALS = 88502.7346 EELEC = -1235146.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 49149.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702973.6264 EKtot = 194111.3836 EPtot = -897085.0101 BOND = 9735.3143 ANGLE = 26309.4868 DIHED = 37751.2568 1-4 NB = 12680.2449 1-4 EEL = 163208.2974 VDWAALS = 88075.4471 EELEC = -1234845.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 49150.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702973.5412 EKtot = 193815.3118 EPtot = -896788.8531 BOND = 9859.8406 ANGLE = 26247.3781 DIHED = 37907.0186 1-4 NB = 12623.7010 1-4 EEL = 163021.6494 VDWAALS = 88345.3053 EELEC = -1234793.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 49151.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702975.4435 EKtot = 193613.5569 EPtot = -896589.0004 BOND = 9835.7010 ANGLE = 26184.4452 DIHED = 37764.7050 1-4 NB = 12659.3684 1-4 EEL = 163162.8810 VDWAALS = 88055.9556 EELEC = -1234252.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 49152.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702977.5500 EKtot = 193975.6640 EPtot = -896953.2140 BOND = 9830.4180 ANGLE = 26047.3396 DIHED = 37904.2811 1-4 NB = 12643.1271 1-4 EEL = 163124.4270 VDWAALS = 88048.4084 EELEC = -1234551.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 49153.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702976.7070 EKtot = 194138.0081 EPtot = -897114.7151 BOND = 9881.9124 ANGLE = 26250.4669 DIHED = 37932.8851 1-4 NB = 12623.2465 1-4 EEL = 163133.1295 VDWAALS = 88061.7134 EELEC = -1234998.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 49154.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702973.7362 EKtot = 193521.3685 EPtot = -896495.1047 BOND = 9945.1982 ANGLE = 26292.1248 DIHED = 37990.3916 1-4 NB = 12527.2649 1-4 EEL = 162946.5550 VDWAALS = 89420.7370 EELEC = -1235617.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 49155.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702973.2037 EKtot = 193721.4543 EPtot = -896694.6580 BOND = 9980.6482 ANGLE = 26163.4506 DIHED = 37884.5462 1-4 NB = 12563.4138 1-4 EEL = 163129.1758 VDWAALS = 87274.6192 EELEC = -1233690.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 49156.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702972.1756 EKtot = 193741.1935 EPtot = -896713.3691 BOND = 10059.4821 ANGLE = 26334.1934 DIHED = 37892.3214 1-4 NB = 12604.3938 1-4 EEL = 163207.8547 VDWAALS = 88387.9323 EELEC = -1235199.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 49157.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702976.2831 EKtot = 194063.0126 EPtot = -897039.2957 BOND = 9885.7572 ANGLE = 26236.2918 DIHED = 37985.0072 1-4 NB = 12667.5471 1-4 EEL = 163123.7263 VDWAALS = 87581.8535 EELEC = -1234519.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 49158.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702971.6981 EKtot = 193598.4400 EPtot = -896570.1381 BOND = 9899.6172 ANGLE = 26279.5848 DIHED = 37934.2346 1-4 NB = 12619.4460 1-4 EEL = 163225.1781 VDWAALS = 87990.1315 EELEC = -1234518.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 49159.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702970.2799 EKtot = 193589.4757 EPtot = -896559.7556 BOND = 10148.4775 ANGLE = 26217.1475 DIHED = 38014.9235 1-4 NB = 12569.1353 1-4 EEL = 163063.1700 VDWAALS = 87943.0465 EELEC = -1234515.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 49160.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702973.0138 EKtot = 193533.9048 EPtot = -896506.9185 BOND = 10062.6227 ANGLE = 26549.0267 DIHED = 37936.0881 1-4 NB = 12605.2035 1-4 EEL = 162923.3456 VDWAALS = 88249.1413 EELEC = -1234832.3465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 49161.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702975.8693 EKtot = 193450.0672 EPtot = -896425.9365 BOND = 9959.7351 ANGLE = 26349.4515 DIHED = 38083.9195 1-4 NB = 12564.4342 1-4 EEL = 163101.6890 VDWAALS = 87336.5519 EELEC = -1233821.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 49162.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702980.1698 EKtot = 193994.0878 EPtot = -896974.2576 BOND = 9947.4981 ANGLE = 26211.5593 DIHED = 38059.6229 1-4 NB = 12690.8174 1-4 EEL = 163230.7096 VDWAALS = 88171.7750 EELEC = -1235286.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 49163.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702978.1239 EKtot = 194078.6930 EPtot = -897056.8169 BOND = 9889.3587 ANGLE = 26152.6395 DIHED = 37906.0660 1-4 NB = 12583.9774 1-4 EEL = 163206.0505 VDWAALS = 88201.5510 EELEC = -1234996.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 49164.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -702974.0578 EKtot = 193033.9199 EPtot = -896007.9777 BOND = 9910.4320 ANGLE = 26378.8513 DIHED = 38029.0452 1-4 NB = 12679.2988 1-4 EEL = 163110.0704 VDWAALS = 87819.0123 EELEC = -1233934.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 49165.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702974.2255 EKtot = 193920.4135 EPtot = -896894.6390 BOND = 9962.0333 ANGLE = 26559.0856 DIHED = 38008.6438 1-4 NB = 12571.6483 1-4 EEL = 163100.9940 VDWAALS = 88027.4795 EELEC = -1235124.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 49166.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702977.1313 EKtot = 193805.0911 EPtot = -896782.2224 BOND = 9932.9870 ANGLE = 26291.8271 DIHED = 37868.8327 1-4 NB = 12620.7592 1-4 EEL = 163115.7815 VDWAALS = 87161.8560 EELEC = -1233774.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 49167.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702972.2399 EKtot = 193562.2705 EPtot = -896534.5104 BOND = 9948.9508 ANGLE = 26236.9067 DIHED = 37988.2305 1-4 NB = 12543.3325 1-4 EEL = 163096.3421 VDWAALS = 87291.8889 EELEC = -1233640.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 49168.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702975.0409 EKtot = 193471.9011 EPtot = -896446.9420 BOND = 9955.1533 ANGLE = 26340.5786 DIHED = 37967.2045 1-4 NB = 12584.9786 1-4 EEL = 163028.4135 VDWAALS = 88167.3627 EELEC = -1234490.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 49169.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702973.9572 EKtot = 193985.7203 EPtot = -896959.6775 BOND = 9899.3872 ANGLE = 26330.4007 DIHED = 38028.5538 1-4 NB = 12563.8940 1-4 EEL = 163125.3671 VDWAALS = 87012.4293 EELEC = -1233919.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 49170.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702973.1654 EKtot = 193492.7363 EPtot = -896465.9017 BOND = 9951.4857 ANGLE = 26205.8229 DIHED = 37908.2122 1-4 NB = 12625.0693 1-4 EEL = 163165.5562 VDWAALS = 87754.3147 EELEC = -1234076.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 49171.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702976.4531 EKtot = 193983.9134 EPtot = -896960.3665 BOND = 10042.6842 ANGLE = 26023.0417 DIHED = 38066.9165 1-4 NB = 12673.0694 1-4 EEL = 163158.1156 VDWAALS = 87477.7922 EELEC = -1234401.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 49172.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702973.8567 EKtot = 194359.3765 EPtot = -897333.2332 BOND = 9889.5967 ANGLE = 26306.4832 DIHED = 37916.9036 1-4 NB = 12602.2221 1-4 EEL = 163088.7959 VDWAALS = 87887.9957 EELEC = -1235025.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 49173.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702972.7650 EKtot = 193907.9499 EPtot = -896880.7149 BOND = 9861.9985 ANGLE = 26366.9407 DIHED = 37921.9682 1-4 NB = 12616.2186 1-4 EEL = 163271.1655 VDWAALS = 88588.7045 EELEC = -1235507.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 49174.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702975.1550 EKtot = 193434.7069 EPtot = -896409.8619 BOND = 9915.2352 ANGLE = 26239.7513 DIHED = 37984.5205 1-4 NB = 12574.9858 1-4 EEL = 163025.1748 VDWAALS = 87771.1940 EELEC = -1233920.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 49175.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702971.4438 EKtot = 193620.5828 EPtot = -896592.0265 BOND = 10022.2729 ANGLE = 26421.0981 DIHED = 37873.4166 1-4 NB = 12580.5007 1-4 EEL = 163148.0784 VDWAALS = 88544.4314 EELEC = -1235181.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 49176.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702974.9168 EKtot = 193855.2172 EPtot = -896830.1340 BOND = 9981.0401 ANGLE = 26275.2331 DIHED = 37983.2072 1-4 NB = 12477.3558 1-4 EEL = 163241.5777 VDWAALS = 87676.9633 EELEC = -1234465.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 49177.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702973.6936 EKtot = 193297.3847 EPtot = -896271.0783 BOND = 10022.3467 ANGLE = 26150.6182 DIHED = 37839.8158 1-4 NB = 12684.0030 1-4 EEL = 163027.5523 VDWAALS = 88408.6671 EELEC = -1234404.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 49178.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702973.1901 EKtot = 193833.4766 EPtot = -896806.6667 BOND = 9842.8610 ANGLE = 26062.2130 DIHED = 37975.1195 1-4 NB = 12687.1404 1-4 EEL = 163054.4623 VDWAALS = 88175.1496 EELEC = -1234603.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 49179.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702974.4268 EKtot = 193620.6666 EPtot = -896595.0934 BOND = 9898.3522 ANGLE = 26170.7795 DIHED = 37937.4182 1-4 NB = 12602.3005 1-4 EEL = 163023.8073 VDWAALS = 88543.6601 EELEC = -1234771.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 49180.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702975.0499 EKtot = 193982.9398 EPtot = -896957.9897 BOND = 9821.2738 ANGLE = 26269.1381 DIHED = 37987.4135 1-4 NB = 12656.9744 1-4 EEL = 163064.6640 VDWAALS = 88244.8834 EELEC = -1235002.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 49181.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702975.9124 EKtot = 193961.4842 EPtot = -896937.3966 BOND = 9766.7456 ANGLE = 26093.3262 DIHED = 37891.7547 1-4 NB = 12707.2848 1-4 EEL = 163315.5936 VDWAALS = 86487.3077 EELEC = -1233199.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 49182.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702970.4867 EKtot = 193604.5289 EPtot = -896575.0157 BOND = 9974.1599 ANGLE = 26340.6656 DIHED = 37960.6218 1-4 NB = 12567.2634 1-4 EEL = 162996.0244 VDWAALS = 87924.3938 EELEC = -1234338.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 49183.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702970.1100 EKtot = 193676.8645 EPtot = -896646.9745 BOND = 9987.4301 ANGLE = 26391.3328 DIHED = 37966.2490 1-4 NB = 12553.2573 1-4 EEL = 163021.9037 VDWAALS = 87505.3840 EELEC = -1234072.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 49184.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -702971.6545 EKtot = 193049.6367 EPtot = -896021.2912 BOND = 9882.9238 ANGLE = 26110.2813 DIHED = 37977.1430 1-4 NB = 12613.4682 1-4 EEL = 163067.1588 VDWAALS = 88180.9203 EELEC = -1233853.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 49185.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702974.5981 EKtot = 193697.7135 EPtot = -896672.3117 BOND = 9866.4815 ANGLE = 26191.6125 DIHED = 37881.9909 1-4 NB = 12662.7435 1-4 EEL = 163318.7117 VDWAALS = 88577.2440 EELEC = -1235171.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 49186.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702971.7012 EKtot = 193661.0216 EPtot = -896632.7228 BOND = 9884.1905 ANGLE = 26185.6573 DIHED = 38048.1163 1-4 NB = 12598.6050 1-4 EEL = 163284.7827 VDWAALS = 88091.5998 EELEC = -1234725.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 49187.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702971.0958 EKtot = 193218.3431 EPtot = -896189.4390 BOND = 10068.7780 ANGLE = 26135.5168 DIHED = 38045.8644 1-4 NB = 12683.2888 1-4 EEL = 163030.2047 VDWAALS = 87573.1148 EELEC = -1233726.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 49188.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702970.8415 EKtot = 193435.9056 EPtot = -896406.7471 BOND = 9952.8962 ANGLE = 26318.3423 DIHED = 37984.4727 1-4 NB = 12578.5634 1-4 EEL = 163039.0123 VDWAALS = 89140.6277 EELEC = -1235420.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 49189.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702976.9786 EKtot = 194069.5925 EPtot = -897046.5711 BOND = 9963.2918 ANGLE = 25956.4833 DIHED = 37971.8901 1-4 NB = 12684.5236 1-4 EEL = 163183.4638 VDWAALS = 88411.8677 EELEC = -1235218.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 49190.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702971.3137 EKtot = 193853.6143 EPtot = -896824.9280 BOND = 9917.3837 ANGLE = 26345.5432 DIHED = 37975.8973 1-4 NB = 12547.0363 1-4 EEL = 163011.5447 VDWAALS = 88186.2071 EELEC = -1234808.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 49191.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702967.5401 EKtot = 193550.7800 EPtot = -896518.3201 BOND = 9926.1350 ANGLE = 26151.6750 DIHED = 37861.5404 1-4 NB = 12550.4746 1-4 EEL = 163147.0718 VDWAALS = 89292.6029 EELEC = -1235447.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 49192.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702971.4916 EKtot = 193488.6688 EPtot = -896460.1604 BOND = 9984.3707 ANGLE = 26188.2834 DIHED = 37994.6774 1-4 NB = 12547.1013 1-4 EEL = 163082.8120 VDWAALS = 88364.4933 EELEC = -1234621.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 49193.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702971.4579 EKtot = 193620.2290 EPtot = -896591.6870 BOND = 9825.2976 ANGLE = 26095.1385 DIHED = 37902.5560 1-4 NB = 12645.1106 1-4 EEL = 163023.4952 VDWAALS = 88310.0839 EELEC = -1234393.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 49194.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702975.4376 EKtot = 194141.8538 EPtot = -897117.2914 BOND = 9876.6142 ANGLE = 26123.4883 DIHED = 37972.4476 1-4 NB = 12495.7454 1-4 EEL = 163111.2714 VDWAALS = 89304.8390 EELEC = -1236001.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 49195.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702974.6260 EKtot = 193954.9672 EPtot = -896929.5932 BOND = 9913.2094 ANGLE = 26039.1819 DIHED = 37931.4493 1-4 NB = 12609.6084 1-4 EEL = 162992.4551 VDWAALS = 87867.4954 EELEC = -1234282.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 49196.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702971.8506 EKtot = 193373.6750 EPtot = -896345.5257 BOND = 9810.8314 ANGLE = 26265.0699 DIHED = 37978.7823 1-4 NB = 12632.1727 1-4 EEL = 162875.0998 VDWAALS = 88473.0433 EELEC = -1234380.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 49197.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702975.4169 EKtot = 194016.1208 EPtot = -896991.5377 BOND = 9944.0074 ANGLE = 26393.8417 DIHED = 37974.6984 1-4 NB = 12575.9494 1-4 EEL = 162968.0530 VDWAALS = 87563.3591 EELEC = -1234411.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 49198.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702968.4759 EKtot = 194221.0775 EPtot = -897189.5533 BOND = 9897.2925 ANGLE = 26721.7854 DIHED = 38028.4670 1-4 NB = 12493.2302 1-4 EEL = 162793.0343 VDWAALS = 88696.4449 EELEC = -1235819.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 49199.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702976.4624 EKtot = 193752.0295 EPtot = -896728.4919 BOND = 9773.5015 ANGLE = 26189.2438 DIHED = 37995.9193 1-4 NB = 12679.5892 1-4 EEL = 162985.3858 VDWAALS = 87735.8590 EELEC = -1234087.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 49200.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702972.5693 EKtot = 193473.8727 EPtot = -896446.4420 BOND = 10092.4909 ANGLE = 26196.1322 DIHED = 37963.6352 1-4 NB = 12646.6379 1-4 EEL = 163047.3005 VDWAALS = 88145.0678 EELEC = -1234537.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 49201.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702975.4086 EKtot = 193333.6991 EPtot = -896309.1077 BOND = 9851.5686 ANGLE = 26458.5099 DIHED = 37903.0174 1-4 NB = 12646.2061 1-4 EEL = 163047.9729 VDWAALS = 87997.4408 EELEC = -1234213.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 49202.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702970.9109 EKtot = 193710.2241 EPtot = -896681.1350 BOND = 9859.1644 ANGLE = 26218.6648 DIHED = 37830.1331 1-4 NB = 12661.3339 1-4 EEL = 163187.2107 VDWAALS = 87859.4374 EELEC = -1234297.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 49203.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702973.0976 EKtot = 193678.9007 EPtot = -896651.9983 BOND = 9874.4301 ANGLE = 26292.7468 DIHED = 37981.9543 1-4 NB = 12727.8201 1-4 EEL = 163091.7397 VDWAALS = 87828.8366 EELEC = -1234449.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 49204.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702972.3067 EKtot = 193758.0277 EPtot = -896730.3344 BOND = 9905.1614 ANGLE = 26339.9606 DIHED = 38052.5002 1-4 NB = 12600.9450 1-4 EEL = 162908.3363 VDWAALS = 87979.2067 EELEC = -1234516.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 49205.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702974.0570 EKtot = 193578.2034 EPtot = -896552.2605 BOND = 9879.5572 ANGLE = 26280.6055 DIHED = 37986.1772 1-4 NB = 12685.0917 1-4 EEL = 163124.6631 VDWAALS = 88577.9620 EELEC = -1235086.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 49206.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702971.6991 EKtot = 193826.6538 EPtot = -896798.3529 BOND = 10023.5962 ANGLE = 25982.6383 DIHED = 38025.9098 1-4 NB = 12645.9646 1-4 EEL = 163058.9465 VDWAALS = 87580.9186 EELEC = -1234116.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 49207.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702972.0833 EKtot = 193914.0125 EPtot = -896886.0959 BOND = 9914.5549 ANGLE = 26225.7744 DIHED = 37844.2051 1-4 NB = 12548.0251 1-4 EEL = 162964.3853 VDWAALS = 87593.9078 EELEC = -1233976.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 49208.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702973.0543 EKtot = 193835.1104 EPtot = -896808.1646 BOND = 9950.8279 ANGLE = 26175.3410 DIHED = 37919.1195 1-4 NB = 12585.0046 1-4 EEL = 163010.9930 VDWAALS = 86988.6153 EELEC = -1233438.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 49209.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702970.6687 EKtot = 193581.9832 EPtot = -896552.6519 BOND = 10055.7650 ANGLE = 26248.8189 DIHED = 37927.5404 1-4 NB = 12588.1448 1-4 EEL = 163073.0573 VDWAALS = 88370.3310 EELEC = -1234816.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 49210.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702975.0128 EKtot = 194225.0611 EPtot = -897200.0738 BOND = 9800.3010 ANGLE = 26411.5293 DIHED = 37873.8145 1-4 NB = 12656.1245 1-4 EEL = 163025.0189 VDWAALS = 87899.6608 EELEC = -1234866.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 49211.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702976.0592 EKtot = 193941.2869 EPtot = -896917.3461 BOND = 9874.7938 ANGLE = 26300.6950 DIHED = 37972.8008 1-4 NB = 12671.9511 1-4 EEL = 163009.7961 VDWAALS = 87967.7868 EELEC = -1234715.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 49212.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702973.4873 EKtot = 193981.6906 EPtot = -896955.1779 BOND = 9919.1550 ANGLE = 26138.4623 DIHED = 37971.5630 1-4 NB = 12632.1946 1-4 EEL = 163089.2195 VDWAALS = 86631.7150 EELEC = -1233337.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 49213.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702975.7874 EKtot = 193752.2371 EPtot = -896728.0245 BOND = 10064.5054 ANGLE = 26240.5344 DIHED = 38013.4546 1-4 NB = 12533.4663 1-4 EEL = 162942.4410 VDWAALS = 88021.1975 EELEC = -1234543.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 49214.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702973.7779 EKtot = 193649.1945 EPtot = -896622.9723 BOND = 9822.4093 ANGLE = 26430.8070 DIHED = 37970.7672 1-4 NB = 12632.2163 1-4 EEL = 162945.1533 VDWAALS = 88167.2924 EELEC = -1234591.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 49215.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702973.6274 EKtot = 194019.2952 EPtot = -896992.9225 BOND = 10025.1817 ANGLE = 26249.6969 DIHED = 38020.7908 1-4 NB = 12586.4271 1-4 EEL = 162990.5838 VDWAALS = 88274.6562 EELEC = -1235140.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 49216.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702974.2070 EKtot = 193374.8630 EPtot = -896349.0700 BOND = 9927.2488 ANGLE = 26644.2653 DIHED = 37969.1364 1-4 NB = 12443.8628 1-4 EEL = 162844.8814 VDWAALS = 88252.8549 EELEC = -1234431.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 49217.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702975.1182 EKtot = 193791.9430 EPtot = -896767.0612 BOND = 9849.2223 ANGLE = 26443.4345 DIHED = 38025.7014 1-4 NB = 12626.3357 1-4 EEL = 163180.8568 VDWAALS = 87026.1283 EELEC = -1233918.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 49218.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702974.4314 EKtot = 193640.6791 EPtot = -896615.1105 BOND = 9916.0967 ANGLE = 26468.9941 DIHED = 37937.5828 1-4 NB = 12661.3755 1-4 EEL = 163042.9447 VDWAALS = 87175.2352 EELEC = -1233817.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 49219.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702972.3455 EKtot = 193950.8884 EPtot = -896923.2339 BOND = 10049.8441 ANGLE = 26289.4339 DIHED = 37928.6478 1-4 NB = 12578.6853 1-4 EEL = 163029.9230 VDWAALS = 89439.2655 EELEC = -1236239.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 49220.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702973.0002 EKtot = 193738.7582 EPtot = -896711.7584 BOND = 10018.4917 ANGLE = 26078.9884 DIHED = 38009.4354 1-4 NB = 12619.3015 1-4 EEL = 163161.5341 VDWAALS = 87834.7355 EELEC = -1234434.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 49221.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702973.1706 EKtot = 193789.7068 EPtot = -896762.8774 BOND = 9984.0451 ANGLE = 26355.4607 DIHED = 38054.2240 1-4 NB = 12657.1685 1-4 EEL = 162924.2972 VDWAALS = 87583.0876 EELEC = -1234321.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 49222.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702973.5399 EKtot = 193636.1501 EPtot = -896609.6900 BOND = 9896.2936 ANGLE = 26359.6877 DIHED = 37921.5016 1-4 NB = 12612.2010 1-4 EEL = 163084.7322 VDWAALS = 87808.9382 EELEC = -1234293.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 49223.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702974.9580 EKtot = 194005.4843 EPtot = -896980.4423 BOND = 9947.4906 ANGLE = 26208.7447 DIHED = 38001.1519 1-4 NB = 12684.8231 1-4 EEL = 163297.2027 VDWAALS = 88006.8396 EELEC = -1235126.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 49224.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702975.4644 EKtot = 194111.8024 EPtot = -897087.2668 BOND = 9872.7125 ANGLE = 26469.8952 DIHED = 37928.1054 1-4 NB = 12619.5057 1-4 EEL = 162920.2523 VDWAALS = 88048.1316 EELEC = -1234945.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 49225.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702968.8204 EKtot = 193846.5007 EPtot = -896815.3211 BOND = 9995.7296 ANGLE = 26310.2952 DIHED = 38015.1183 1-4 NB = 12705.6358 1-4 EEL = 163127.3837 VDWAALS = 87953.2426 EELEC = -1234922.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 49226.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702974.2392 EKtot = 193644.8928 EPtot = -896619.1320 BOND = 10023.5091 ANGLE = 26280.8392 DIHED = 38013.9967 1-4 NB = 12497.3188 1-4 EEL = 162901.3555 VDWAALS = 88329.1285 EELEC = -1234665.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 49227.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702978.4632 EKtot = 194255.4317 EPtot = -897233.8949 BOND = 9984.9499 ANGLE = 26146.2356 DIHED = 37968.2940 1-4 NB = 12719.8873 1-4 EEL = 163253.6818 VDWAALS = 87745.4669 EELEC = -1235052.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 49228.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702973.1118 EKtot = 194014.8143 EPtot = -896987.9260 BOND = 10068.8897 ANGLE = 26175.2565 DIHED = 38025.5527 1-4 NB = 12560.2335 1-4 EEL = 162754.0923 VDWAALS = 87412.9074 EELEC = -1233984.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 49229.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702974.7831 EKtot = 193909.3313 EPtot = -896884.1145 BOND = 9877.9313 ANGLE = 26212.2508 DIHED = 37913.0998 1-4 NB = 12635.5131 1-4 EEL = 163136.1715 VDWAALS = 88504.9666 EELEC = -1235164.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 49230.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702975.8004 EKtot = 193526.7245 EPtot = -896502.5248 BOND = 9989.7100 ANGLE = 26166.5986 DIHED = 38055.0519 1-4 NB = 12583.7708 1-4 EEL = 163097.2441 VDWAALS = 88162.7747 EELEC = -1234557.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 49231.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702969.5001 EKtot = 193436.3205 EPtot = -896405.8206 BOND = 9989.8920 ANGLE = 26200.6885 DIHED = 37972.8757 1-4 NB = 12637.4913 1-4 EEL = 162848.8794 VDWAALS = 88027.1395 EELEC = -1234082.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 49232.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702971.2395 EKtot = 194004.4296 EPtot = -896975.6692 BOND = 9980.9934 ANGLE = 26295.9169 DIHED = 38017.9089 1-4 NB = 12618.2891 1-4 EEL = 162935.9522 VDWAALS = 87826.2332 EELEC = -1234650.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 49233.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702973.2160 EKtot = 193802.7038 EPtot = -896775.9198 BOND = 9949.1008 ANGLE = 26081.9003 DIHED = 37931.6532 1-4 NB = 12719.2754 1-4 EEL = 163107.9559 VDWAALS = 87999.0906 EELEC = -1234564.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 49234.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702972.9634 EKtot = 193794.6062 EPtot = -896767.5697 BOND = 9792.2670 ANGLE = 26272.9467 DIHED = 37943.2725 1-4 NB = 12578.4636 1-4 EEL = 163005.6929 VDWAALS = 88595.6622 EELEC = -1234955.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 49235.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702969.7953 EKtot = 193554.6781 EPtot = -896524.4735 BOND = 9907.1401 ANGLE = 26363.1185 DIHED = 38041.7286 1-4 NB = 12498.6617 1-4 EEL = 162964.4276 VDWAALS = 87736.9294 EELEC = -1234036.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 49236.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702974.0299 EKtot = 194068.7578 EPtot = -897042.7877 BOND = 9908.5779 ANGLE = 25953.0217 DIHED = 38031.3399 1-4 NB = 12639.2029 1-4 EEL = 162973.5431 VDWAALS = 87524.1230 EELEC = -1234072.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 49237.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702972.8961 EKtot = 193509.7101 EPtot = -896482.6062 BOND = 9994.7424 ANGLE = 26321.7448 DIHED = 38075.8991 1-4 NB = 12511.6159 1-4 EEL = 162882.6387 VDWAALS = 88086.1224 EELEC = -1234355.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 49238.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702972.3897 EKtot = 193615.3859 EPtot = -896587.7756 BOND = 9931.4886 ANGLE = 26301.5184 DIHED = 38010.4522 1-4 NB = 12514.1220 1-4 EEL = 162988.4995 VDWAALS = 88163.0597 EELEC = -1234496.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 49239.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702971.2357 EKtot = 193651.8630 EPtot = -896623.0987 BOND = 9875.8279 ANGLE = 26189.8244 DIHED = 37989.2321 1-4 NB = 12642.4941 1-4 EEL = 163061.3541 VDWAALS = 87178.6624 EELEC = -1233560.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 49240.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702971.2144 EKtot = 193557.9455 EPtot = -896529.1599 BOND = 9997.5111 ANGLE = 26268.8246 DIHED = 38011.8350 1-4 NB = 12527.9019 1-4 EEL = 162905.1215 VDWAALS = 87400.8924 EELEC = -1233641.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 49241.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702976.7958 EKtot = 194141.6521 EPtot = -897118.4479 BOND = 9865.7504 ANGLE = 26172.7944 DIHED = 37787.7052 1-4 NB = 12595.7153 1-4 EEL = 163025.0156 VDWAALS = 87280.2817 EELEC = -1233845.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 49242.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702974.6987 EKtot = 193565.7363 EPtot = -896540.4351 BOND = 9931.4423 ANGLE = 26099.0577 DIHED = 38125.1888 1-4 NB = 12602.7691 1-4 EEL = 163159.8806 VDWAALS = 87464.0125 EELEC = -1233922.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 49243.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702974.7787 EKtot = 193904.6509 EPtot = -896879.4296 BOND = 9908.3482 ANGLE = 26207.6539 DIHED = 37985.4730 1-4 NB = 12530.9083 1-4 EEL = 162843.7653 VDWAALS = 88200.9454 EELEC = -1234556.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 49244.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702974.8061 EKtot = 193930.5409 EPtot = -896905.3470 BOND = 9926.0111 ANGLE = 26156.5394 DIHED = 38051.9985 1-4 NB = 12570.6197 1-4 EEL = 163045.0724 VDWAALS = 87367.9365 EELEC = -1234023.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 49245.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702973.6472 EKtot = 193739.0817 EPtot = -896712.7289 BOND = 9857.3156 ANGLE = 26237.0101 DIHED = 38014.3743 1-4 NB = 12558.6464 1-4 EEL = 162995.7948 VDWAALS = 88875.5887 EELEC = -1235251.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 49246.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -702971.3457 EKtot = 193162.1704 EPtot = -896133.5161 BOND = 10019.7586 ANGLE = 26105.2206 DIHED = 37999.5577 1-4 NB = 12591.6219 1-4 EEL = 163085.8903 VDWAALS = 87697.1596 EELEC = -1233632.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 49247.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702974.8133 EKtot = 193703.7875 EPtot = -896678.6009 BOND = 9832.1261 ANGLE = 26282.3770 DIHED = 37909.0480 1-4 NB = 12682.8693 1-4 EEL = 163145.3080 VDWAALS = 87358.2087 EELEC = -1233888.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 49248.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702970.7749 EKtot = 194144.8554 EPtot = -897115.6304 BOND = 10030.1143 ANGLE = 26104.0631 DIHED = 37959.2150 1-4 NB = 12518.8908 1-4 EEL = 162970.5540 VDWAALS = 88528.0290 EELEC = -1235226.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 49249.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702971.9079 EKtot = 193907.4254 EPtot = -896879.3333 BOND = 9980.9070 ANGLE = 26243.5519 DIHED = 37933.0474 1-4 NB = 12612.2180 1-4 EEL = 163128.2014 VDWAALS = 88760.4008 EELEC = -1235537.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 49250.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702974.8582 EKtot = 193901.9404 EPtot = -896876.7986 BOND = 9938.7890 ANGLE = 26039.2147 DIHED = 37806.6732 1-4 NB = 12594.9559 1-4 EEL = 163062.2964 VDWAALS = 87606.8919 EELEC = -1233925.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 49251.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702973.9693 EKtot = 193874.7608 EPtot = -896848.7302 BOND = 9875.2882 ANGLE = 26278.8503 DIHED = 37948.2607 1-4 NB = 12625.2406 1-4 EEL = 163127.3102 VDWAALS = 87808.0077 EELEC = -1234511.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 49252.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702973.9617 EKtot = 193439.5787 EPtot = -896413.5403 BOND = 9936.8306 ANGLE = 26235.6738 DIHED = 37918.5638 1-4 NB = 12588.2616 1-4 EEL = 163146.0504 VDWAALS = 87755.4772 EELEC = -1233994.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 49253.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702971.6227 EKtot = 193633.2097 EPtot = -896604.8325 BOND = 10002.5980 ANGLE = 26294.0930 DIHED = 37987.2389 1-4 NB = 12589.4751 1-4 EEL = 162999.9904 VDWAALS = 88477.2464 EELEC = -1234955.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 49254.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702972.4600 EKtot = 194159.0302 EPtot = -897131.4903 BOND = 9958.5941 ANGLE = 26444.9904 DIHED = 37926.4241 1-4 NB = 12555.3416 1-4 EEL = 162950.3506 VDWAALS = 87778.9405 EELEC = -1234746.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 49255.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702970.3552 EKtot = 193435.7199 EPtot = -896406.0751 BOND = 9873.0790 ANGLE = 26446.1792 DIHED = 37853.1033 1-4 NB = 12585.0321 1-4 EEL = 162993.1413 VDWAALS = 87877.2034 EELEC = -1234033.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 49256.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702975.6917 EKtot = 194247.7402 EPtot = -897223.4319 BOND = 9891.3595 ANGLE = 26281.9750 DIHED = 37927.9367 1-4 NB = 12698.5260 1-4 EEL = 163184.6777 VDWAALS = 87598.0240 EELEC = -1234805.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 49257.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702974.9298 EKtot = 193469.0766 EPtot = -896444.0064 BOND = 9801.7907 ANGLE = 26467.4220 DIHED = 37981.2233 1-4 NB = 12529.2724 1-4 EEL = 162969.5611 VDWAALS = 88064.3592 EELEC = -1234257.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 49258.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702971.3430 EKtot = 193952.6113 EPtot = -896923.9543 BOND = 9949.7953 ANGLE = 26387.9048 DIHED = 37935.1305 1-4 NB = 12595.9714 1-4 EEL = 162903.8635 VDWAALS = 87841.9635 EELEC = -1234538.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 49259.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702975.4217 EKtot = 193804.1338 EPtot = -896779.5555 BOND = 10101.4444 ANGLE = 26162.9587 DIHED = 37974.6158 1-4 NB = 12664.6796 1-4 EEL = 163191.4623 VDWAALS = 87986.9224 EELEC = -1234861.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 49260.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702973.4168 EKtot = 193604.0068 EPtot = -896577.4236 BOND = 9967.7195 ANGLE = 26321.1982 DIHED = 38012.8463 1-4 NB = 12576.8410 1-4 EEL = 163004.5719 VDWAALS = 87146.5617 EELEC = -1233607.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 49261.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702975.8275 EKtot = 194199.9997 EPtot = -897175.8272 BOND = 9990.1716 ANGLE = 26317.6895 DIHED = 38036.7893 1-4 NB = 12537.6880 1-4 EEL = 163065.4776 VDWAALS = 87468.3404 EELEC = -1234591.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 49262.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702973.6234 EKtot = 193617.5406 EPtot = -896591.1639 BOND = 9989.4770 ANGLE = 26433.8841 DIHED = 37945.2229 1-4 NB = 12561.4535 1-4 EEL = 162964.2125 VDWAALS = 88200.4362 EELEC = -1234685.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 49263.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702974.3746 EKtot = 193504.1104 EPtot = -896478.4850 BOND = 10029.9876 ANGLE = 26188.7433 DIHED = 37914.8629 1-4 NB = 12702.7254 1-4 EEL = 162891.5242 VDWAALS = 88523.7831 EELEC = -1234730.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 49264.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702976.3237 EKtot = 193757.5404 EPtot = -896733.8641 BOND = 10085.7136 ANGLE = 26104.7409 DIHED = 37922.4782 1-4 NB = 12615.1460 1-4 EEL = 163195.2721 VDWAALS = 88197.1214 EELEC = -1234854.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 49265.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702976.1245 EKtot = 193326.6526 EPtot = -896302.7770 BOND = 9903.3075 ANGLE = 26364.3248 DIHED = 38026.6775 1-4 NB = 12587.4312 1-4 EEL = 162973.3236 VDWAALS = 87985.0915 EELEC = -1234142.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 49266.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702976.9526 EKtot = 193773.8786 EPtot = -896750.8313 BOND = 10051.2764 ANGLE = 26270.6318 DIHED = 38029.1666 1-4 NB = 12593.9416 1-4 EEL = 163007.9802 VDWAALS = 88242.4522 EELEC = -1234946.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 49267.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.2163 EKtot = 193837.4642 EPtot = -896813.6804 BOND = 9870.7992 ANGLE = 26225.7341 DIHED = 37948.1601 1-4 NB = 12690.2851 1-4 EEL = 163153.9959 VDWAALS = 87976.9476 EELEC = -1234679.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 49268.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702976.9023 EKtot = 193987.8107 EPtot = -896964.7130 BOND = 10036.0786 ANGLE = 26206.7120 DIHED = 37896.0440 1-4 NB = 12644.7151 1-4 EEL = 162964.8286 VDWAALS = 87969.7028 EELEC = -1234682.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 49269.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -702976.2950 EKtot = 194410.2039 EPtot = -897386.4989 BOND = 9884.1093 ANGLE = 26185.1451 DIHED = 37975.9215 1-4 NB = 12626.5233 1-4 EEL = 163084.9924 VDWAALS = 87630.0110 EELEC = -1234773.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 49270.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702976.2808 EKtot = 193847.4722 EPtot = -896823.7530 BOND = 9811.3196 ANGLE = 26124.3783 DIHED = 38007.0479 1-4 NB = 12620.6131 1-4 EEL = 163004.1055 VDWAALS = 88053.5129 EELEC = -1234444.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 49271.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702973.4861 EKtot = 193620.3274 EPtot = -896593.8135 BOND = 9880.2143 ANGLE = 26195.7344 DIHED = 37997.5076 1-4 NB = 12697.2258 1-4 EEL = 162886.6771 VDWAALS = 87398.5680 EELEC = -1233649.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 49272.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702975.1381 EKtot = 193860.0207 EPtot = -896835.1588 BOND = 9766.7325 ANGLE = 26322.0773 DIHED = 37913.5876 1-4 NB = 12653.1027 1-4 EEL = 163046.8592 VDWAALS = 88133.8301 EELEC = -1234671.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 49273.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -702974.6692 EKtot = 193169.9161 EPtot = -896144.5853 BOND = 9856.2362 ANGLE = 26279.9588 DIHED = 37946.9029 1-4 NB = 12589.9137 1-4 EEL = 162873.0989 VDWAALS = 87807.6909 EELEC = -1233498.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 49274.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702972.0850 EKtot = 193729.0365 EPtot = -896701.1215 BOND = 9834.1748 ANGLE = 26309.9682 DIHED = 38007.9469 1-4 NB = 12592.4732 1-4 EEL = 162800.7931 VDWAALS = 88559.1730 EELEC = -1234805.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 49275.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702973.4392 EKtot = 193736.1507 EPtot = -896709.5899 BOND = 9936.5701 ANGLE = 26235.4323 DIHED = 38008.8970 1-4 NB = 12505.5348 1-4 EEL = 162748.2509 VDWAALS = 88042.9595 EELEC = -1234187.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 49276.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702974.6880 EKtot = 193869.2460 EPtot = -896843.9339 BOND = 9802.4299 ANGLE = 26140.0085 DIHED = 37986.2768 1-4 NB = 12571.3750 1-4 EEL = 163020.1220 VDWAALS = 88098.3434 EELEC = -1234462.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 49277.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702971.9866 EKtot = 193740.9255 EPtot = -896712.9121 BOND = 9902.1986 ANGLE = 26248.6092 DIHED = 37842.5583 1-4 NB = 12662.6014 1-4 EEL = 163040.3028 VDWAALS = 88300.6230 EELEC = -1234709.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 49278.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702978.0296 EKtot = 193829.9150 EPtot = -896807.9446 BOND = 9678.2568 ANGLE = 26236.4485 DIHED = 37868.0105 1-4 NB = 12672.9288 1-4 EEL = 163059.4106 VDWAALS = 88143.1034 EELEC = -1234466.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 49279.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702973.4505 EKtot = 193644.4239 EPtot = -896617.8745 BOND = 9934.5795 ANGLE = 26230.7921 DIHED = 37889.4611 1-4 NB = 12582.5686 1-4 EEL = 162899.7275 VDWAALS = 87806.8171 EELEC = -1233961.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 49280.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702973.7509 EKtot = 193763.8293 EPtot = -896737.5802 BOND = 10070.6097 ANGLE = 25958.4893 DIHED = 37940.6554 1-4 NB = 12620.3423 1-4 EEL = 163063.0937 VDWAALS = 87966.2545 EELEC = -1234357.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 49281.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702975.3241 EKtot = 194342.8749 EPtot = -897318.1991 BOND = 10015.6787 ANGLE = 26165.0418 DIHED = 37946.9661 1-4 NB = 12550.6048 1-4 EEL = 162749.0060 VDWAALS = 88369.5653 EELEC = -1235115.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 49282.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702976.4548 EKtot = 193962.0076 EPtot = -896938.4623 BOND = 9889.9909 ANGLE = 26221.6024 DIHED = 37831.2048 1-4 NB = 12599.1133 1-4 EEL = 162993.5280 VDWAALS = 87424.6581 EELEC = -1233898.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 49283.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702973.8891 EKtot = 193513.8183 EPtot = -896487.7074 BOND = 9862.9358 ANGLE = 26200.5310 DIHED = 38006.5751 1-4 NB = 12614.9539 1-4 EEL = 163053.5617 VDWAALS = 88018.6577 EELEC = -1234244.9227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 49284.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702973.9033 EKtot = 193438.5546 EPtot = -896412.4579 BOND = 10020.7825 ANGLE = 26112.9608 DIHED = 38031.1681 1-4 NB = 12651.6314 1-4 EEL = 162996.5968 VDWAALS = 86975.5221 EELEC = -1233201.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 49285.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.1333 EKtot = 193842.2458 EPtot = -896818.3791 BOND = 9972.7024 ANGLE = 26159.4712 DIHED = 37836.3248 1-4 NB = 12575.5334 1-4 EEL = 163050.1921 VDWAALS = 88120.6964 EELEC = -1234533.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 49286.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702974.6619 EKtot = 193897.3814 EPtot = -896872.0433 BOND = 9712.2351 ANGLE = 26374.9246 DIHED = 37968.0772 1-4 NB = 12605.5669 1-4 EEL = 162894.4859 VDWAALS = 87825.7371 EELEC = -1234253.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 49287.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702977.3962 EKtot = 193889.3283 EPtot = -896866.7245 BOND = 9920.2034 ANGLE = 26340.8667 DIHED = 37976.0258 1-4 NB = 12629.1178 1-4 EEL = 162938.1135 VDWAALS = 88272.9152 EELEC = -1234943.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 49288.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702970.4124 EKtot = 193487.6671 EPtot = -896458.0796 BOND = 9956.0259 ANGLE = 26498.5356 DIHED = 37887.3666 1-4 NB = 12563.0414 1-4 EEL = 162938.8040 VDWAALS = 87983.3154 EELEC = -1234285.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 49289.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702973.1295 EKtot = 194135.2346 EPtot = -897108.3642 BOND = 9820.0172 ANGLE = 26253.5053 DIHED = 37890.7544 1-4 NB = 12560.4779 1-4 EEL = 163051.6629 VDWAALS = 88063.7777 EELEC = -1234748.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 49290.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702978.4951 EKtot = 194004.1575 EPtot = -896982.6526 BOND = 9906.3223 ANGLE = 26057.9585 DIHED = 37912.5571 1-4 NB = 12616.8829 1-4 EEL = 163058.5132 VDWAALS = 87837.3355 EELEC = -1234372.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 49291.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702976.3977 EKtot = 193806.4153 EPtot = -896782.8130 BOND = 9965.2788 ANGLE = 26186.6539 DIHED = 37922.4507 1-4 NB = 12572.9250 1-4 EEL = 162981.3401 VDWAALS = 87882.4220 EELEC = -1234293.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 49292.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702977.7904 EKtot = 194237.0842 EPtot = -897214.8746 BOND = 9829.5905 ANGLE = 26191.2586 DIHED = 37886.1566 1-4 NB = 12643.3615 1-4 EEL = 163126.4499 VDWAALS = 88587.0841 EELEC = -1235478.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 49293.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702973.4812 EKtot = 193517.8404 EPtot = -896491.3216 BOND = 9940.6287 ANGLE = 26405.2586 DIHED = 37921.5477 1-4 NB = 12577.4937 1-4 EEL = 162866.6416 VDWAALS = 88153.5703 EELEC = -1234356.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 49294.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702977.6115 EKtot = 193751.4484 EPtot = -896729.0599 BOND = 10004.2116 ANGLE = 26125.8154 DIHED = 38012.0970 1-4 NB = 12690.1089 1-4 EEL = 163135.5631 VDWAALS = 87523.9109 EELEC = -1234220.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 49295.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702971.7566 EKtot = 193915.9984 EPtot = -896887.7550 BOND = 10040.1277 ANGLE = 26204.4571 DIHED = 38050.0191 1-4 NB = 12661.7989 1-4 EEL = 162923.5598 VDWAALS = 87829.5624 EELEC = -1234597.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 49296.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702973.5445 EKtot = 193472.8450 EPtot = -896446.3895 BOND = 10060.0851 ANGLE = 26326.8766 DIHED = 37946.2768 1-4 NB = 12626.2417 1-4 EEL = 163169.1576 VDWAALS = 88016.8793 EELEC = -1234591.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 49297.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702974.7167 EKtot = 193910.8915 EPtot = -896885.6083 BOND = 10016.1685 ANGLE = 26204.2981 DIHED = 37947.1294 1-4 NB = 12539.0076 1-4 EEL = 163069.6895 VDWAALS = 87493.8031 EELEC = -1234155.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 49298.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702970.3718 EKtot = 193328.5362 EPtot = -896298.9079 BOND = 10132.1947 ANGLE = 26377.0346 DIHED = 37965.1715 1-4 NB = 12621.5815 1-4 EEL = 162858.4087 VDWAALS = 87564.9309 EELEC = -1233818.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 49299.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702973.7190 EKtot = 193685.2447 EPtot = -896658.9637 BOND = 9875.7992 ANGLE = 26139.9578 DIHED = 37873.6447 1-4 NB = 12629.8501 1-4 EEL = 163066.5269 VDWAALS = 88742.6176 EELEC = -1234987.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 49300.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702976.7612 EKtot = 194059.8054 EPtot = -897036.5666 BOND = 9860.8755 ANGLE = 26144.8136 DIHED = 37892.9227 1-4 NB = 12669.0950 1-4 EEL = 163058.5168 VDWAALS = 88582.7346 EELEC = -1235245.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 49300.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702975.8594 EKtot = 193743.8799 EPtot = -896719.7393 BOND = 9939.7883 ANGLE = 26272.4200 DIHED = 37954.6527 1-4 NB = 12623.9460 1-4 EEL = 163062.2678 VDWAALS = 88027.0569 EELEC = -1234599.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 49300.000 TEMP(K) = 0.43 PRESS = 0.0 Etot = 2.9244 EKtot = 274.0899 EPtot = 274.8956 BOND = 82.4308 ANGLE = 122.7580 DIHED = 65.7665 1-4 NB = 51.8136 1-4 EEL = 119.6830 VDWAALS = 469.3648 EELEC = 581.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.1686 Ewald error estimate: 0.2708E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 15849.44 24.05 | Nonbond 47279.73 71.75 | Bond 22.20 0.03 | Angle 166.22 0.25 | Dihedral 732.71 1.11 | Shake 854.63 1.30 | RunMD 989.22 1.50 | Other 1.48 0.00 | ------------------------------ | Total 65895.63 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2815.53 4.27 | Build List 2140.49 3.25 | --------------------------------- | Total 4956.02 7.52 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 30463.79 46.23 | Exclude Masked 666.84 1.01 | Other 2030.19 3.08 | --------------------------------- | Total 33160.83 50.32 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 540.32 0.82 | Grid Charges 631.87 0.96 | Scalar Sum 2537.21 3.85 | Gradient Sum 1041.44 1.58 | FFT 4247.76 6.45 | --------------------------------- | Total 8998.60 13.66 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 143.78 0.22 | Image Reassign 19.76 0.03 | FFT Reassign 0.14 0.00 | ------------------------------------ | Total 163.69 0.25 | Master Setup CPU time: 2.74 seconds | Master NonSetup CPU time: 68500.15 seconds | Master Total CPU time: 68502.89 seconds 19.03 hours | Master Setup wall time: 4 seconds | Master NonSetup wall time: 68599 seconds | Master Total wall time: 68603 seconds 19.06 hours